MPQC 2.3.1

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twobodygrid.h

    00001 //
    00002 // twobodygrid.h
    00003 //
    00004 // Copyright (C) 2004 Edward Valeev
    00005 //
    00006 // Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
    00007 // Maintainer: EV
    00008 //
    00009 // This file is part of the SC Toolkit.
    00010 //
    00011 // The SC Toolkit is free software; you can redistribute it and/or modify
    00012 // it under the terms of the GNU Library General Public License as published by
    00013 // the Free Software Foundation; either version 2, or (at your option)
    00014 // any later version.
    00015 //
    00016 // The SC Toolkit is distributed in the hope that it will be useful,
    00017 // but WITHOUT ANY WARRANTY; without even the implied warranty of
    00018 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    00019 // GNU Library General Public License for more details.
    00020 //
    00021 // You should have received a copy of the GNU Library General Public License
    00022 // along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
    00023 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
    00024 //
    00025 // The U.S. Government is granted a limited license as per AL 91-7.
    00026 //
    00027
    00028 #ifdef __GNUG__
    00029 #pragma interface
    00030 #endif
    00031
    00032 #ifndef _chemistry_qc_mbptr12_twobodygrid_h
    00033 #define _chemistry_qc_mbptr12_twobodygrid_h
    00034
    00035 #include <vector>
    00036 #include <util/ref/ref.h>
    00037 #include <util/state/statein.h>
    00038 #include <util/state/stateout.h>
    00039 #include <math/scmat/vector3.h>
    00040 #include <chemistry/molecule/molecule.h>
    00041
    00042 using namespace std;
    00043
    00044 namespace sc {
    00045
    00049 class TwoBodyGrid : virtual public SavableState {
    00050
    00051   std::string name_;               // String identifier for the grid
    00052   vector<SCVector3> r1_;           // Cartesian coordinates of particle 1
    00053   vector<SCVector3> r2_;           // Cartesian coordinates of particle 2
    00054   SCVector3 O_;                   // The origin with respect to which r1 and r2 are defined
    00055
    00056 public:
    00057   TwoBodyGrid(StateIn&);
    00060   TwoBodyGrid(const Ref<KeyVal>&);
    00061   ~TwoBodyGrid();
    00062
    00063   void save_data_state(StateOut&);
    00064
    00065   const std::string& name() const;
    00066   int nelem() const;
    00067   const SCVector3& origin() const;
    00068
    00070   SCVector3 xyz1(int i, const SCVector3& O=SCVector3(0.0)) const;
    00072   SCVector3 xyz2(int i, const SCVector3& O=SCVector3(0.0)) const;
    00074   SCVector3 rtp1(int i, const SCVector3& O=SCVector3(0.0)) const;
    00076   SCVector3 rtp2(int i, const SCVector3& O=SCVector3(0.0)) const;
    00078   void print(std::ostream&o=ExEnv::out0()) const;
    00079
    00080 };
    00081
    00082
    00083 }
    00084
    00085 #endif
    00086
    00087 // Local Variables:
    00088 // mode: c++
    00089 // c-file-style: "CLJ"
    00090 // End:
    00091
    00092