MPQC 2.3.1

- Main Page
- Related Pages
- Classes
- Files

- File List

twobodygrid.h
1 //
2 // twobodygrid.h
3 //
4 // Copyright (C) 2004 Edward Valeev
5 //
6 // Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
7 // Maintainer: EV
8 //
9 // This file is part of the SC Toolkit.
10 //
11 // The SC Toolkit is free software; you can redistribute it and/or modify
12 // it under the terms of the GNU Library General Public License as published by
13 // the Free Software Foundation; either version 2, or (at your option)
14 // any later version.
15 //
16 // The SC Toolkit is distributed in the hope that it will be useful,
17 // but WITHOUT ANY WARRANTY; without even the implied warranty of
18 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
19 // GNU Library General Public License for more details.
20 //
21 // You should have received a copy of the GNU Library General Public License
22 // along with the SC Toolkit; see the file COPYING.LIB. If not, write to
23 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
24 //
25 // The U.S. Government is granted a limited license as per AL 91-7.
26 //
27
28 #ifdef __GNUG__
29 #pragma interface
30 #endif
31
32 #ifndef _chemistry_qc_mbptr12_twobodygrid_h
33 #define _chemistry_qc_mbptr12_twobodygrid_h
34
35 #include <vector>
36 #include <util/ref/ref.h>
37 #include <util/state/statein.h>
38 #include <util/state/stateout.h>
39 #include <math/scmat/vector3.h>
40 #include <chemistry/molecule/molecule.h>
41
42 using namespace std;
43
44 namespace sc {
45
49 class TwoBodyGrid : virtual public SavableState {
50
51 std::string name_; // String identifier for the grid
52 vector<SCVector3> r1_; // Cartesian coordinates of particle 1
53 vector<SCVector3> r2_; // Cartesian coordinates of particle 2
54 SCVector3 O_; // The origin with respect to which r1 and r2 are defined
55
56 public:
57 TwoBodyGrid(StateIn&);
60 TwoBodyGrid(const Ref<KeyVal>&);
61 ~TwoBodyGrid();
62
63 void save_data_state(StateOut&);
64
65 const std::string& name() const;
66 int nelem() const;
67 const SCVector3& origin() const;
68
70 SCVector3 xyz1(int i, const SCVector3& O=SCVector3(0.0)) const;
72 SCVector3 xyz2(int i, const SCVector3& O=SCVector3(0.0)) const;
74 SCVector3 rtp1(int i, const SCVector3& O=SCVector3(0.0)) const;
76 SCVector3 rtp2(int i, const SCVector3& O=SCVector3(0.0)) const;
78 void print(std::ostream&o=ExEnv::out0()) const;
79
80 };
81
82
83 }
84
85 #endif
86
87 // Local Variables:
88 // mode: c++
89 // c-file-style: "CLJ"
90 // End:
91
92