MPQC 2.3.1
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
42using namespace std;
43
44namespace sc {
45
49class 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
56public:
62
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
static std::ostream & out0()
Return an ostream that writes from node 0.
A template class that maintains references counts.
Definition: ref.h:332
Definition: vector3.h:46
Base class for objects that can save/restore state.
Definition: state.h:46
Restores objects that derive from SavableState.
Definition: statein.h:70
Serializes objects that derive from SavableState.
Definition: stateout.h:61
Class TwoBodyGrid describes a set of coordinates of 2 particles.
Definition: twobodygrid.h:49
TwoBodyGrid(const Ref< KeyVal > &)
The KeyVal constructor.
SCVector3 xyz1(int i, const SCVector3 &O=SCVector3(0.0)) const
Cartesian coordinates of particle 1 at grid point i with respect to origin O.
void print(std::ostream &o=ExEnv::out0()) const
Prints out this.
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
SCVector3 rtp2(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 rtp1(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 xyz2(int i, const SCVector3 &O=SCVector3(0.0)) const
Cartesian coordinates of particle 2 at grid point i with respect to origin O.

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