atomclass.h

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/**********************************************************************
Copyright (C) 2007 by Chris Morley

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.
***********************************************************************/

#ifndef OB_ATOMCLASS_H
#define OB_ATOMCLASS_H

#include <openbabel/babelconfig.h>

#include <vector>
#include <sstream>
#include <openbabel/base.h>

namespace OpenBabel
{
// This macro is used in DLL builds. If it has not
// been set in babelconfig.h, define it as nothing.
#ifndef OBAPI
  #define OBAPI
#endif

class OBAPI OBAtomClassData : public OBGenericData
{
protected:
  std::map<int,int> _map; //index is atom index; value is class
public:
  OBAtomClassData(): OBGenericData("Atom Class", 0x7882){ }
  virtual OBGenericData* Clone(OBBase* /*parent*/) const{return new OBAtomClassData(*this);}

  void Clear(){ _map.clear(); }

  void Add(int indx, int cl) { _map[indx] = cl;}

  bool HasClass(int indx)const { return _map.find(indx)!=_map.end(); }
  int GetClass(int indx)const
  {
    std::map<int,int>::const_iterator pos = _map.find(indx);
    if(pos!=_map.end())
      return pos->second;
    return -9999;
  }

  std::string GetClassString(int indx)
  {
    std::stringstream ss;
    std::map<int,int>::const_iterator pos = _map.find(indx);
    if(pos!=_map.end())
      ss << ':' << pos->second;
    return ss.str();
  }
  int size(){ return _map.size(); }

};
} //namespace

#endif // OB_ATOMCLASS_H