MPQC
2.3.1
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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