twobodygrid.h
//
// 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 : 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&);
TwoBodyGrid(const Ref<KeyVal>&);
~TwoBodyGrid();
void save_data_state(StateOut&);
const std::string& name() const;
int nelem() const;
const SCVector3& origin() const;
SCVector3 xyz1(int i, const SCVector3& O=SCVector3(0.0)) const;
SCVector3 xyz2(int i, const SCVector3& O=SCVector3(0.0)) const;
SCVector3 rtp1(int i, const SCVector3& O=SCVector3(0.0)) const;
SCVector3 rtp2(int i, const SCVector3& O=SCVector3(0.0)) const;
void print(std::ostream&o=ExEnv::out0()) const;
};
}
#endif
// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: