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taylor.h
1 //
2 // taylor.h
3 //
4 // Copyright (C) 1996 Limit Point Systems, Inc.
5 //
6 // Author: Curtis Janssen <cljanss@limitpt.com>
7 // Maintainer: LPS
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 #ifndef _chemistry_molecule_taylor_h
29 #define _chemistry_molecule_taylor_h
30
31 #ifdef __GNUC__
32 #pragma interface
33 #endif
34
35 #include <chemistry/molecule/energy.h>
36 #include <chemistry/molecule/coor.h>
37
38 namespace sc {
39
40 // the molecular energy as a taylor expansion
41 class TaylorMolecularEnergy: public MolecularEnergy {
42 private:
43 // the coordinates
44 Ref<SetIntCoor> coordinates_;
45
46 // The force constants (only the unique ones are given) to arbitrary
47 // order. If nonunique force constants are put here, then the answer
48 // will be wrong
49 std::vector<std::vector<int> > force_constant_index_;
50 std::vector<double> force_constant_value_;
51
52 // the dimension of coordinates_;
53 RefSCDimension dim_;
54
55 // the expansion point
56 RefSCVector expansion_point_;
57
58 // the energy at the expansion point
59 double e0_;
60
61 // the maximum order derivative that can be computed
62 int maxorder_;
63 public:
64 TaylorMolecularEnergy(const Ref<KeyVal>&);
65 TaylorMolecularEnergy(StateIn&);
66 ~TaylorMolecularEnergy();
67 void save_data_state(StateOut&);
68 void print(std::ostream& = ExEnv::out0()) const;
69 void compute();
70 int value_implemented() const;
71 int gradient_implemented() const;
72 int hessian_implemented() const;
73 };
74
75 }
76
77 #endif
78
79 // Local Variables:
80 // mode: c++
81 // c-file-style: "CLJ"
82 // End: