frag.h

//
// frag.h
//
// Copyright (C) 2011 Edward Valeev
//
// Author: Edward Valeev <evaleev@vt.edu>
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit 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 Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//
 
#ifndef _mpqc_src_lib_chemistry_molecule_frag_h
#define _mpqc_src_lib_chemistry_molecule_frag_h
 
#include <chemistry/molecule/molecule.h>
 
namespace sc {
 
 
  class MolecularFragment : public Molecule {
    public:
      MolecularFragment(const Ref<KeyVal>& kv);
      MolecularFragment(StateIn&);
      virtual ~MolecularFragment();
      void save_data_state(StateOut&);
 
    private:
      static ClassDesc class_desc_;
      Ref<Molecule> protomol_;
      int fragment_;
      std::set<int> includes_atoms_;
      std::set<int> excludes_atoms_;
 
      static void process_keyval(const Ref<KeyVal>& kv,
                                 Ref<Molecule>& protomol,
                                 int& fragment,
                                 std::set<int>& includes_atoms,
                                 std::set<int>& excludes_atoms,
                                 std::set<int>& atoms_in_frag);
  };
 
  // end of addtogroup ChemistryMolecule
 
} // end of namespace sc
 
#endif // end of header guard
 
 
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