source: ThirdParty/mpqc_open/src/lib/chemistry/qc/mbptr12/twobodygrid.h@ 47b463

//
// twobodygrid.h
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev <edward.valeev@chemistry.gatech.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.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_mbptr12_twobodygrid_h
#define _chemistry_qc_mbptr12_twobodygrid_h

#include <vector>
#include <util/ref/ref.h>
#include <util/state/statein.h>
#include <util/state/stateout.h>
#include <math/scmat/vector3.h>
#include <chemistry/molecule/molecule.h>

using namespace std;

namespace sc {

  /** Class TwoBodyGrid describes a set of coordinates of 2 particles.
      */

class TwoBodyGrid : virtual public SavableState {

  std::string name_;               // String identifier for the grid
  vector<SCVector3> r1_;           // Cartesian coordinates of particle 1
  vector<SCVector3> r2_;           // Cartesian coordinates of particle 2
  SCVector3 O_;                   // The origin with respect to which r1 and r2 are defined

public:
  TwoBodyGrid(StateIn&);
  /** The KeyVal constructor.
    */
  TwoBodyGrid(const Ref<KeyVal>&);
  ~TwoBodyGrid();

  void save_data_state(StateOut&);

  const std::string& name() const;
  int nelem() const;
  const SCVector3& origin() const;

  /// Cartesian coordinates of particle 1 at grid point i with respect to origin O
  SCVector3 xyz1(int i, const SCVector3& O=SCVector3(0.0)) const;
  /// Cartesian coordinates of particle 2 at grid point i with respect to origin O
  SCVector3 xyz2(int i, const SCVector3& O=SCVector3(0.0)) const;
  /// Spherical polar coordinates of particle 1 at grid point i with respect to origin O
  SCVector3 rtp1(int i, const SCVector3& O=SCVector3(0.0)) const;
  /// Spherical polar coordinates of particle 2 at grid point i with respect to origin O
  SCVector3 rtp2(int i, const SCVector3& O=SCVector3(0.0)) const;
  /// Prints out this
  void print(std::ostream&o=ExEnv::out0()) const;

};


}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: