//
// Molekel - Molecular Visualization Program
// Copyright (C) 2006, 2007 Swiss National Supercomputing Centre (CSCS)
//
// 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; either version 2
// of the License, or (at your option) any later version.

// 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.
//
// You should have received a copy of the GNU General Public License
// along with this program; if not, write to the Free Software
// Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston,
// MA  02110-1301, USA.
//
// $Author$
// $Date$
// $Revision$
//

// STD
#include <fstream>
#include <string>
#include <vector>
#include <sstream>
#include <cstring>


#include <openbabel/obconversion.h>
#include <openbabel/obmolecformat.h>

#include <openbabel/griddata.h>

using namespace std;
using namespace OpenBabel;


static const double BOHR_TO_ANGSTROM = 0.529177249;

namespace OpenBabel {

  class ADFOutputFormat : public OBMoleculeFormat
  {
  public:
    //Register this format type ID
    ADFOutputFormat()
    {
      OBConversion::RegisterFormat("adfout",this);
    }

    virtual const char* Description() //required
    {
      return
        "ADF output format\n"
        "Read Options e.g. -as\n"
        "  s  Output single bonds only\n"
        "  b  Disable bonding entirely\n\n";
    };

    virtual const char* SpecificationURL()
    {return "http://www.scm.com/";}; //optional

    //Flags() can return be any the following combined by | or be omitted if none apply
    // NOTREADABLE  READONEONLY  NOTWRITABLE  WRITEONEONLY
    virtual unsigned int Flags()
    {
      return READONEONLY | NOTWRITABLE;
    };

    /// The "API" interface functions
    virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv);
  };
  //***

  //Make an instance of the format class
  ADFOutputFormat theADFOutputFormat;

  /////////////////////////////////////////////////////////////////
  bool ADFOutputFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv)
  {

    OBMol* pmol = pOb->CastAndClear<OBMol>();
    if(pmol==NULL)
      return false;

    //Define some references so we can use the old parameter names
    istream &ifs = *pConv->GetInStream();
    OBMol &mol = *pmol;
    const char* title = pConv->GetTitle();

    char buffer[BUFF_SIZE];
    string str,str1;
    double x,y,z;
    OBAtom *atom;
    vector<string> vs;

    int charge = 0;
    unsigned int spin = 1;
    bool hasPartialCharges = false;

    mol.BeginModify();

    while	(ifs.getline(buffer,BUFF_SIZE))
      {
        if(strstr(buffer,"Coordinates (Cartesian)") != NULL)
          {
            mol.Clear();
            mol.BeginModify();
            ifs.getline(buffer,BUFF_SIZE);	// =========
            ifs.getline(buffer,BUFF_SIZE);	// blank line
            ifs.getline(buffer,BUFF_SIZE);  // Column headings (Atom, etc.)
            ifs.getline(buffer,BUFF_SIZE);  // Column headings 2nd line (X Y Z)
            ifs.getline(buffer,BUFF_SIZE);  // ---------
            
            ifs.getline(buffer,BUFF_SIZE);  // actual data
            tokenize(vs,buffer);
            while (strstr(buffer, "----") == NULL && vs.size() == 8)
              {
                atom = mol.NewAtom();
                atom->SetAtomicNum(etab.GetAtomicNum(vs[1].c_str())); // atom number, then symbol
                // columns 2, 3, 4 = coordinates in bohr
                x = atof((char*)vs[5].c_str());
                y = atof((char*)vs[6].c_str());
                z = atof((char*)vs[7].c_str());
                atom->SetVector(x,y,z);

                if (!ifs.getline(buffer,BUFF_SIZE))
                  break;
                tokenize(vs,buffer);
              }
          }
        else if(strstr(buffer,"Dipole Moment  ***") != NULL)
          {
            ifs.getline(buffer,BUFF_SIZE);	// =========
            ifs.getline(buffer,BUFF_SIZE);	// blank line            
            ifs.getline(buffer,BUFF_SIZE); // actual components  Vector: ###  #### ###
            tokenize(vs,buffer);
            if (vs.size() >= 5) 
              {
                OBVectorData *dipoleMoment = new OBVectorData;
                dipoleMoment->SetAttribute("Dipole Moment");
                double x, y, z;
                x = atof(vs[2].c_str());
                y = atof(vs[3].c_str());
                z = atof(vs[4].c_str());
                dipoleMoment->SetData(x, y, z);
                dipoleMoment->SetOrigin(fileformatInput);
                mol.SetData(dipoleMoment);
              }
            if (!ifs.getline(buffer,BUFF_SIZE)) break;
          }
          else if(strstr(buffer,"M U L L I K E N") != NULL)
            {
              ifs.getline(buffer,BUFF_SIZE);	// ========
              ifs.getline(buffer,BUFF_SIZE);	// (blank)
              ifs.getline(buffer,BUFF_SIZE);	// The survey below
              ifs.getline(buffer,BUFF_SIZE);	// a)
              ifs.getline(buffer,BUFF_SIZE);	// b)
              ifs.getline(buffer,BUFF_SIZE);	// c)
              ifs.getline(buffer,BUFF_SIZE);	// 
              ifs.getline(buffer,BUFF_SIZE);	// Atom (column headings)
              ifs.getline(buffer,BUFF_SIZE);  // ---
              
              ifs.getline(buffer,BUFF_SIZE); // Actual data!
              tokenize(vs,buffer);
              while (vs.size() >= 3)
                {
                  atom = mol.GetAtom(atoi(vs[0].c_str()));
                  if (atom) {
                    atom->SetPartialCharge(atof(vs[2].c_str()));
                    hasPartialCharges = true;
                  }

                  if (!ifs.getline(buffer,BUFF_SIZE))
                    break;
                  tokenize(vs,buffer);
                }
            }
        else if(strstr(buffer,"Net Charge") != NULL)
          {
            tokenize(vs, buffer);
            if (vs.size() > 3) // Net Charge: ##
              {
                charge = atoi(vs[2].c_str());
              }
          }
      } // end while

    if (mol.NumAtoms() == 0) { // e.g., if we're at the end of a file PR#1737209
      mol.EndModify();
      return false;
    }

    if (!pConv->IsOption("b",OBConversion::INOPTIONS))
      mol.ConnectTheDots();
    if (!pConv->IsOption("s",OBConversion::INOPTIONS) && !pConv->IsOption("b",OBConversion::INOPTIONS))
      mol.PerceiveBondOrders();

    mol.EndModify();

    if (hasPartialCharges) {
      mol.SetPartialChargesPerceived();
      // Annotate that partial charges come from Q-Chem Mulliken
      OBPairData *dp = new OBPairData;
      dp->SetAttribute("PartialCharges");
      dp->SetValue("Mulliken");
      dp->SetOrigin(perceived);
      mol.SetData(dp);
    }
    mol.SetTotalCharge(charge);
    mol.SetTotalSpinMultiplicity(spin);

    mol.SetTitle(title);
    return(true);
  }

  class ADFInputFormat : public OBMoleculeFormat
  {
  public:
    //Register this format type ID
    ADFInputFormat()
    {
      OBConversion::RegisterFormat("adf", this);
    }

    virtual const char* Description() //required
    {
      return
        "ADF cartesian input format\n"
        "Read Options e.g. -as\n"
        "  s  Output single bonds only\n"
        "  b  Disable bonding entirely\n\n";
    };

    virtual const char* SpecificationURL()
    {return "http://www.scm.com/Doc/Doc2007.01/ADF/ADFUsersGuide/page32.html";}; //optional

    //*** This section identical for most OBMol conversions ***
    ////////////////////////////////////////////////////
    /// The "API" interface functions
    virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv)
      { return false; }
    virtual bool WriteMolecule(OBBase* pOb, OBConversion* pConv);
    
    virtual unsigned int Flags()
    {
      return NOTREADABLE | WRITEONEONLY;
    };
  };
  //***

  //Make an instance of the format class
  ADFInputFormat theADFInputFormat;
  
  bool ADFInputFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv)
  {
    OBMol* pmol = dynamic_cast<OBMol*>(pOb);
    if(pmol==NULL)
      return false;

    //Define some references so we can use the old parameter names
    ostream &ofs = *pConv->GetOutStream();
    OBMol &mol = *pmol;

    char buffer[BUFF_SIZE];

    snprintf(buffer, BUFF_SIZE, "TITLE %s\n\n", mol.GetTitle());
    ofs << buffer;

    // Output CHARGE and spin
    // Note that ADF expects the spin parameter to be the # of unpaired spins
    // (i.e., singlet = 0, doublet = 1, etc.)
    snprintf(buffer, BUFF_SIZE, "CHARGE %d  %d\n\n", 
             mol.GetTotalCharge(),
             mol.GetTotalSpinMultiplicity() - 1);
    ofs << buffer;

    // Cartesian input -- change this if you want a z-matrix format
    snprintf(buffer, BUFF_SIZE, "Number of atoms\n %d\n\n", mol.NumAtoms());
    ofs << buffer;
    
    ofs << "ATOMS Cartesian\n";
    FOR_ATOMS_OF_MOL(atom, mol)
      {
        snprintf(buffer, BUFF_SIZE, "%-3s%15.5f%15.5f%15.5f\n",
                 etab.GetSymbol(atom->GetAtomicNum()),
                 atom->GetX(),
                 atom->GetY(),
                 atom->GetZ());
        ofs << buffer;
      }
    ofs << "End\n\n";
    
    // command-line keywords (-xk "blah")
    const char *keywords = pConv->IsOption("k",OBConversion::OUTOPTIONS);
    const char *keywordFile = pConv->IsOption("f",OBConversion::OUTOPTIONS);
    
    // If the user specified a full file, pick that over anything else
    if (keywordFile) {
        ifstream kfstream(keywordFile);
        string keyBuffer;
        if (kfstream)
          {
            while (getline(kfstream, keyBuffer))
              ofs << keyBuffer << endl;
          }
      }
    else if (keywords) {
      ofs << keywords << endl;
    }
    else {
      ofs << "Basis\n";
      ofs << "End\n\n";
    
      ofs << "Geometry\n";
      ofs << "End\n\n";
    }

    ofs << endl; // one final blank line

    return true;
  }
  

class OBT41Format : public OBMoleculeFormat
{
public:
    /// Constructor: register 't41' and "T41" format.
    OBT41Format()
    {
        OBConversion::RegisterFormat( "t41", this );
        OBConversion::RegisterFormat( "T41", this );
    }

    /// Return description.
    virtual const char* Description() //required
    {
        return
        "ADF TAPE41 format\n"
        "Read Options e.g. -as\n"
        "  s  Output single bonds only\n"
        "  b  Disable bonding entirely\n\n";
    }

    /// Return a specification url, not really a specification since
    /// I couldn't find it but close enough.
    virtual const char* SpecificationURL()
    {
        return "http://www.scm.com/Doc/Doc2006.01/ADF/Analysis/page8.html";
    }

    /// Return MIME type, NULL in this case.
    virtual const char* GetMIMEType() { return 0; };

      /// Return read/write flag: read only.
    virtual unsigned int Flags()
    {
        return READONEONLY | READBINARY | NOTWRITABLE;
    };

    /// Skip to object: used for multi-object file formats.
    virtual int SkipObjects( int n, OBConversion* pConv ) { return 0; }

    /// Read.
    virtual bool ReadMolecule( OBBase* pOb, OBConversion* pConv );
    
    bool ReadASCII( OBBase* pOb, OBConversion* pConv);
    bool ReadBinary( OBBase* pOb, OBConversion* pConv);

    /// Write: always returns false.
    virtual bool WriteMolecule( OBBase* , OBConversion* )
    { return false; }

private:
    ///Maps atom name to atomic number.
    int GetAtomicNumber( const string& name ) const
    {
        int iso;
        return etab.GetAtomicNum( name.c_str(), iso );
    }

    ///Utility function that eats all the remaining characters on the current and next line.
    void eol( istream& is ) const { string s; getline( is, s ); getline( is, s ); }

    ///Advance to next tag.
    bool NextTag( istream& is, const std::string& tag ) const
    {
        string buf = "";
        while( is >> buf ) if( buf == tag ) return true;
        return false;
    }

    /// 3x3 Matrix - 3d vector inplace multiply.
    void MatVecMul( const double xColumn[ 3 ],
                    const double yColumn[ 3 ],
                    const double zColumn[ 3 ],
                    double v[ 3 ] )
    {
        double t[ 3 ];
        t[ 0 ] = v[ 0 ];
        t[ 1 ] = v[ 1 ];
        t[ 2 ] = v[ 2 ];
        v[ 0 ] = xColumn[ 0 ] * t[ 0 ] + yColumn[ 0 ] * t[ 1 ] + zColumn[ 0 ] * t[ 2 ];
        v[ 1 ] = xColumn[ 1 ] * t[ 0 ] + yColumn[ 1 ] * t[ 1 ] + zColumn[ 1 ] * t[ 2 ];
        v[ 2 ] = xColumn[ 2 ] * t[ 0 ] + yColumn[ 2 ] * t[ 1 ] + zColumn[ 2 ] * t[ 2 ];
    }


    /// Add grids from SCF
    void AddSCFGrids( istream& is, OBGridData& t41 ) {}

    ///Inner class used to hold atomic number, coordinate, charge data
    struct AtomData
    {
        int atomicNum;
        double coord[ 3 ];
        double charge;
        AtomData() : atomicNum( 0 ), charge( 0. ) {}
        AtomData( int an ) : atomicNum( an ) {}
        AtomData( int an, const double ac[ 3 ], double c ) : atomicNum( an ), charge( c )
        {
            coord[ 0 ] = ac[ 0 ];
            coord[ 1 ] = ac[ 1 ];
            coord[ 2 ] = ac[ 2 ];
        }
    };

    ///Inner class used to store grid data info before adding it
    ///into an OBMol instance.
    struct T41GridData
    {
        bool valid;
        double startPoint[ 3 ];
        int numPoints[ 3 ];
        double xAxis[ 3 ];
        double yAxis[ 3 ];
        double zAxis[ 3 ];
        int numSymmetries;
        std::vector< std::string > labels;
        bool unrestricted;
        T41GridData() : valid( false ) {}
        operator bool() const { return valid; }
    };

    typedef T41GridData GridData;

    ///Read grid data.
    GridData ReadGridData( istream& is ) const;

    ///Read SCF grids.
    bool ReadSCFGrid( istream& is, OBGridData& t41Data ) const;
    
    ///Read SCF orbital grids.
    bool ReadSCFOrbitalGrid( istream& is, OBGridData& t41Data ) const;

    ///Read SumFrag grids.
    bool ReadSumFragGrid( istream& is, OBGridData& t41Data ) const;

		OBGridData *NewData(const GridData &gd);
};

//------------------------------------------------------------------------------

namespace
{
    // Global variable used to register Tape41 format.
    OBT41Format t41Format__;
}

//------------------------------------------------------------------------------


//==============================================================================

OBGridData *OBT41Format::NewData(const T41GridData &gd)
{
	OBGridData *t41Data = new OBGridData;
  t41Data->SetNumberOfPoints( gd.numPoints[ 0 ], gd.numPoints[ 1 ], gd.numPoints[ 2 ] );
	t41Data->SetLimits( gd.startPoint, gd.xAxis, gd.yAxis, gd.zAxis );
  t41Data->SetUnrestricted( gd.unrestricted );
  t41Data->SetNumSymmetries( gd.numSymmetries );

	return t41Data;
}

//------------------------------------------------------------------------------
bool OBT41Format::ReadMolecule( OBBase* pOb, OBConversion* pConv )
{
  istream& ifs = *pConv->GetInStream();
  // Check if the file is ASCII or Binary
  // Binary TAPE41 files start with "SUPERINDEX"
  if (ifs.peek() == 'S')
    return ReadBinary(pOb, pConv);
  else
    return ReadASCII(pOb, pConv);
}

bool OBT41Format::ReadBinary( OBBase* pOb, OBConversion* pConv )
{
  obErrorLog.ThrowError( __FUNCTION__, "OpenBabel does not currently support the TAPE41 binary format. Please use dmpkf to convert to ASCII.", obError );
  return false;
}

bool OBT41Format::ReadASCII( OBBase* pOb, OBConversion* pConv )
{
      OBMol* pmol = dynamic_cast< OBMol* >(pOb);
      if( pmol == 0 ) return false;

      istream& ifs = *pConv->GetInStream();

      GridData gd;
      gd = ReadGridData( ifs );

      OBGridData* t41Data = 0;
      if( gd )
      {
         streampos current = ifs.tellg();

         // We create new data for each grid
         // If we don't find any legitimate data, we'll end and still have "OBGridData"
         // rather than a legitimate label
   			 t41Data = NewData(gd);
         while( ReadSCFOrbitalGrid( ifs, *t41Data ) );
         if (t41Data->GetAttribute() == "GridData") {
           delete t41Data;
         } else
           pmol->SetData( t41Data );

         ifs.clear();
         ifs.seekg( current, ios::beg );

   			 t41Data = NewData(gd);
         while( ReadSCFGrid( ifs, *t41Data ) );
         if (t41Data->GetAttribute() == "GridData") {
           delete t41Data;
         } else
           pmol->SetData( t41Data );

         ifs.clear();
         ifs.seekg( current, ios::beg );

   			 t41Data = NewData(gd);
         while( ReadSumFragGrid( ifs, *t41Data ) );
         if (t41Data->GetAttribute() == "GridData") {
           delete t41Data;
         } else
           pmol->SetData( t41Data );

         ifs.clear();
         ifs.seekg( current, ios::beg );
      }

      string buf;
      // nuuc
      while( buf != "Geometry" ) ifs >> buf; cout << buf << endl;
      ifs >> buf; cout << buf << endl;
      if( buf != "nnuc" )
      {
          obErrorLog.ThrowError( __FUNCTION__, "no 'nuuc' after first Geometry tag" );
          return false;
      }
      eol( ifs );
      int numAtoms = -1;
      ifs >> numAtoms; cout << numAtoms << endl;
      buf  = "";

      // labels
      while( buf != "Geometry" ) ifs >> buf; cout << buf << endl;
      ifs >> buf; cout << buf << endl;
      if( buf != "labels" )
      {
          obErrorLog.ThrowError( __FUNCTION__, "no 'labels' after second Geometry tag" );
          return false;
      }
      eol( ifs );
      std::vector< AtomData > atoms;
      atoms.reserve( numAtoms );
      for( int i = 0; i != numAtoms; ++i )
      {
          ifs >> buf; cout << buf << endl;
          atoms.push_back( GetAtomicNumber( buf ) );
      }
      if( atoms.size() != numAtoms )
      {
          obErrorLog.ThrowError( __FUNCTION__, "wrong number of atoms" );
          return false;
      }
      //coordinates
      buf = "";
      while( buf != "Geometry" ) ifs >> buf; cout << buf << endl;
      ifs >> buf; cout << buf << endl;
      if( buf != "xyznuc" )
      {
          obErrorLog.ThrowError( __FUNCTION__, "no 'xyznuc' after third Geometry tag" );
          return false;
      }
      eol( ifs );
      for( int i = 0; i != numAtoms; ++i )
      {
          ifs >> atoms[ i ].coord[ 0 ] >> atoms[ i ].coord[ 1 ] >> atoms[ i ].coord[ 2 ];
          cout << atoms[ i ].coord[ 0 ] << ' ' << atoms[ i ].coord[ 1 ] << ' ' << atoms[ i ].coord[ 2 ] << endl;
      }
      //charge
      buf = "";
      while( buf != "Geometry" ) ifs >> buf; cout << buf << endl;
      ifs >> buf; cout << buf << endl;
      if( buf != "qtch" )
      {
          obErrorLog.ThrowError( __FUNCTION__, "no 'qtch' after fourth Geometry tag" );
          return false;
      }
      eol( ifs );
      for( int i = 0; i != numAtoms; ++i )
      {
          ifs >> atoms[ i ].charge;
      }

      // unit of length
      buf = "";
      while( buf != "Geometry" ) ifs >> buf; cout << buf << endl;
      ifs >> buf >> buf >> buf; cout << buf << endl;
      if( buf != "length" )
      {
          obErrorLog.ThrowError( __FUNCTION__, "no 'unit of length' after fifth Geometry tag" );
          return false;
      }
      eol( ifs );
      double scale = 1.0;
      ifs >> scale; 
      /// @todo multply coordinates by axis length;
      for( int i = 0; i != numAtoms; ++i )
      {

          atoms[ i ].coord[ 0 ] *= BOHR_TO_ANGSTROM;
          atoms[ i ].coord[ 1 ] *= BOHR_TO_ANGSTROM;
          atoms[ i ].coord[ 2 ] *= BOHR_TO_ANGSTROM;
  //        atoms[ i ].coord[ 0 ] *= scale;
  //        atoms[ i ].coord[ 1 ] *= scale;
  //        atoms[ i ].coord[ 2 ] *= scale;
  //        MatVecMul( gd.xAxis, gd.yAxis, gd.zAxis, atoms[ i ].coord );
  //        atoms[ i ].coord[ 0 ] += gd.startPoint[ 0 ];
  //        atoms[ i ].coord[ 1 ] += gd.startPoint[ 1 ];
  //        atoms[ i ].coord[ 2 ] += gd.startPoint[ 2 ];
      }

      // build OB molecule

      pmol->BeginModify();

      pmol->SetDimension( 3 );

      pmol->ReserveAtoms( numAtoms );

      for( int i = 0; i < numAtoms; ++i )
      {
          OBAtom *atom = pmol->NewAtom();
          atom->SetAtomicNum( atoms[ i ].atomicNum );
          atom->SetVector( atoms[ i ].coord[ 0 ],
                           atoms[ i ].coord[ 1 ],
                           atoms[ i ].coord[ 2 ] );
          atom->SetPartialCharge( atoms[ i ].charge );
      }

      if( !pConv->IsOption( "b", OBConversion::INOPTIONS ) ) pmol->ConnectTheDots();
      if (!pConv->IsOption( "s", OBConversion::INOPTIONS )
          && !pConv->IsOption( "b", OBConversion::INOPTIONS ) )
      {
          pmol->PerceiveBondOrders();
      }
      pmol->EndModify();

      return true;
}

//------------------------------------------------------------------------------
OBT41Format::GridData OBT41Format::ReadGridData( istream& is ) const
{
    GridData gd;
    string buf;
    // Start_point
    if( !NextTag( is, "Grid" ) ) return gd;
    is >> buf;
    if( buf != "Start_point" ) return gd;
    eol( is );
    is >> gd.startPoint[ 0 ] >> gd.startPoint[ 1 ] >> gd.startPoint[ 2 ];

    gd.startPoint[ 0 ] *= BOHR_TO_ANGSTROM;
    gd.startPoint[ 1 ] *= BOHR_TO_ANGSTROM;
    gd.startPoint[ 2 ] *= BOHR_TO_ANGSTROM;

    // nr of points x
    if( !NextTag( is, "Grid" ) ) return gd;
    is >> buf >> buf >> buf >> buf;
    if( buf != "x" ) return gd;
    eol( is );
    is >> gd.numPoints[ 0 ];
    // nr of points y
    if( !NextTag( is, "Grid" ) ) return gd;
    is >> buf >> buf >> buf >> buf;
    if( buf != "y" ) return gd;
    eol( is );
    is >> gd.numPoints[ 1 ];
    // nr of points z
    if( !NextTag( is, "Grid" ) ) return gd;
    is >> buf >> buf >> buf >> buf;
    if( buf != "z" ) return gd;
    eol( is );
    is >> gd.numPoints[ 2 ];
    // total nr of points
    if( !NextTag( is, "Grid" ) ) return gd;
    is >> buf >> buf >> buf >> buf;
    if( buf != "points" ) return gd;
    eol( is );
    int n = 0;
    is >> n;
    if( gd.numPoints[ 0 ] * gd.numPoints[ 1 ] * gd.numPoints[ 2 ] != n ) return gd;
    //x-vector
    if( !NextTag( is, "Grid" ) ) return gd;
    is >> buf;
    if( buf != "x-vector" ) return gd;
    eol( is );
    is >> gd.xAxis[ 0 ] >> gd.xAxis[ 1 ] >> gd.xAxis[ 2 ];

    gd.xAxis[ 0 ] *= BOHR_TO_ANGSTROM;
    gd.xAxis[ 1 ] *= BOHR_TO_ANGSTROM;
    gd.xAxis[ 2 ] *= BOHR_TO_ANGSTROM;

    //y-vector
    if( !NextTag( is, "Grid" ) ) return gd;
    is >> buf;
    if( buf != "y-vector" ) return gd;
    eol( is );
    is >> gd.yAxis[ 0 ] >> gd.yAxis[ 1 ] >> gd.yAxis[ 2 ];

    gd.yAxis[ 0 ] *= BOHR_TO_ANGSTROM;
    gd.yAxis[ 1 ] *= BOHR_TO_ANGSTROM;
    gd.yAxis[ 2 ] *= BOHR_TO_ANGSTROM;

    //z-vector
    if( !NextTag( is, "Grid" ) ) return gd;
    is >> buf;
    if( buf != "z-vector" ) return gd;
    eol( is );
    is >> gd.zAxis[ 0 ] >> gd.zAxis[ 1 ] >> gd.zAxis[ 2 ];

    gd.zAxis[ 0 ] *= BOHR_TO_ANGSTROM;
    gd.zAxis[ 1 ] *= BOHR_TO_ANGSTROM;
    gd.zAxis[ 2 ] *= BOHR_TO_ANGSTROM;

    //nr of symmetries
    if( !NextTag( is, "Grid" ) ) return gd;
    is >> buf >> buf >> buf;
    if( buf != "symmetries" ) return gd;
    eol( is );
    is >> gd.numSymmetries;
    //labels ///@warning only one label supported
    if( !NextTag( is, "Grid" ) ) return gd;
    is >> buf;
    if( buf != "labels" ) return gd;
    eol( is );
    is >> buf; gd.labels.push_back( buf );
    //unrestricted
    if( !NextTag( is, "Grid" ) ) return gd;
    is >> buf;
    if( buf != "unrestricted" ) return gd;
    eol( is );
    char c;
    is >> c;
    gd.unrestricted = ( c == 'T' );

    gd.valid = true;
    return gd;
}

//------------------------------------------------------------------------------
inline bool IsNum( const string& s )
{
    bool isnum = true;
    for( int i = 0; i != s.size(); ++i )
    {
        if( !isdigit( s[ i ] ) )
        {
            isnum = false;
            break;
        }
    }
    return isnum;
}

bool OBT41Format::ReadSCFOrbitalGrid( istream& is, OBGridData& t41Data ) const
{
    //find next tag starting with 'SCF'
    //if tag starts with SCF_ check next line
    //  advance to next SCF_ tag until tag on next line is a number
    //  read number = orbital id
    //  skip line
    //  read grid data
    if( !is ) return false;
    string buf;
    while( is >> buf ) if( buf.find( "SCF", 0 ) == 0 && buf.size() > 3 ) break;
    if( !is ) return false;
    // SCF_
    const string scf = buf;
    buf = "";
    is >> buf;
    if( !IsNum( buf ) ) // number ?
    {
        while( is >> buf ) // not a number keep on reading
        {
            if( buf == scf ) // SCF_X_X
            {
                is >> buf; // read tag on next line
                if( IsNum( buf ) ) break; // break if (orbital) number
            }
        }
    }
    if( !is ) return false; // eof -> return
    // if we get here it means we are past the orbital number so read
    // read grid values
    const string label = scf + ' ' + buf; cout << label << endl;
    const int numPoints = t41Data.GetNumberOfPoints();
    vector< double > grid( numPoints );
    eol( is );
    if( !is ) return false;
    for( int i = 0; i != numPoints; ++i )
    {
        is >> grid[ i ];
    }

    // Now to translate from a vector stored in z, y, x to one stored in xyz
    // ADF format order to OpenBabel GridData order!
    int voxels[3];
    t41Data.GetNumberOfPoints(voxels[0], voxels[1], voxels[2]);
    for (int k = 0; k < voxels[2]; ++k)
      for (int j = 0; j < voxels[1]; ++j)
        for (int i = 0; i < voxels[0]; ++i)
          {
            t41Data.SetValue(i, j, k, 
                             grid[k*voxels[0]*voxels[1] + j*voxels[0] + i]);
          }

		t41Data.SetAttribute( label );
    return true;
}

//------------------------------------------------------------------------------
bool OBT41Format::ReadSCFGrid( istream& is, OBGridData& t41Data ) const
{
	if( !is ) return false;
    string buf;
    while( is >> buf ) if( buf.find( "SCF", 0 ) == 0 && buf.size() == 3 ) break;
    if( !is ) return false;
    // if tag = SCF read next line then skip line and read grid data
    const string scf = buf; // SCF
    is >> buf; // tag on line after SCF
    const string label = scf + ' ' + buf; cout << label << endl;
    eol( is );
    if( !is ) return false;
    // read grid data
    const int numPoints = t41Data.GetNumberOfPoints();
    vector< double > grid( numPoints );
    int i = 0;
    for( ; i != numPoints; ++i ) is >> grid[ i ];

    // Now to translate from a vector stored in z, y, x to one stored in xyz
    // ADF format order to OpenBabel GridData order!
    // Now to translate from a vector stored in z, y, x to one stored in xyz
    // ADF format order to OpenBabel GridData order!
    int voxels[3];
    t41Data.GetNumberOfPoints(voxels[0], voxels[1], voxels[2]);
    for (int k = 0; k < voxels[2]; ++k)
      for (int j = 0; j < voxels[1]; ++j)
        for (int i = 0; i < voxels[0]; ++i)
          {
            t41Data.SetValue(i, j, k, 
                             grid[k*voxels[0]*voxels[1] + j*voxels[0] + i]);
          }

		t41Data.SetAttribute( label );
    return true;   
}


//------------------------------------------------------------------------------
bool OBT41Format::ReadSumFragGrid( istream& is, OBGridData& t41Data ) const
{
    if( !is ) return false;
    string buf;
    while( is >> buf ) if( buf == "SumFrag" ) break; // look for SumFrag string
    if( !is ) return false; // not found -> return
    const string sumfrag = buf; // found read next line then skip one line and read data
    is >> buf;
    const string label = sumfrag + ' ' + buf; cout << label << endl;
    eol( is );
    if( !is ) return false;
    const int numPoints = t41Data.GetNumberOfPoints();
    vector< double > grid( numPoints );
    int i = 0;
    for( ; i != numPoints; ++i ) is >> grid[ i ];

    // Now to translate from a vector stored in z, y, x to one stored in xyz
    // ADF format order to OpenBabel GridData order!
    int voxels[3];
    t41Data.GetNumberOfPoints(voxels[0], voxels[1], voxels[2]);
    for (int k = 0; k < voxels[2]; ++k)
      for (int j = 0; j < voxels[1]; ++j)
        for (int i = 0; i < voxels[0]; ++i)
          {
            t41Data.SetValue(i, j, k, 
                             grid[k*voxels[0]*voxels[1] + j*voxels[0] + i]);
          }

		t41Data.SetAttribute( label );
    return true;
}

} // end namespace OpenBabel
