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molfreq.h
1 //
2 // molfreq.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 #ifdef __GNUC__
29 #pragma interface
30 #endif
31
32 #ifndef _chemistry_molecule_molfreq_h
33 #define _chemistry_molecule_molfreq_h
34
35 #include <iostream>
36 #include <math/scmat/matrix.h>
37 #include <util/render/animate.h>
38 #include <chemistry/molecule/energy.h>
39 #include <chemistry/molecule/molrender.h>
40 #include <chemistry/molecule/coor.h>
41
42 namespace sc {
43
44 class MolFreqAnimate;
45
48 class MolecularFrequencies: public SavableState {
49 private:
50 Ref<Molecule> mol_;
51 Ref<PointGroup> pg_;
52 int debug_;
53 int nirrep_;
54 // the number of frequencies per irrep
55 int *nfreq_;
56 // the frequencies for each irrep
57 double **freq_;
58
59 Ref<SCMatrixKit> kit_;
60 Ref<SCMatrixKit> symkit_;
61
62 // the symmetry blocked dimension for internal motions
63 RefSCDimension disym_;
64 // the cartesian dimension
65 RefSCDimension d3natom_;
66 // the blocked cartesian dimension
67 RefSCDimension bd3natom_;
68 // the normal coordinates
69 RefSCMatrix normco_;
70
71 void do_freq_for_irrep(int irrep,
72 const RefDiagSCMatrix &m,
73 const RefSymmSCMatrix &dhessian,
74 const RefSCMatrix &dtranst);
75 public:
102 MolecularFrequencies(const Ref<KeyVal> &);
103 MolecularFrequencies(StateIn &);
104 ~MolecularFrequencies();
105 void save_data_state(StateOut&);
106
108 Ref<Molecule> molecule() const { return mol_; }
109
111 void compute_frequencies(const RefSymmSCMatrix &xhessian);
112
114 int nirrep() const { return nirrep_; }
115
118 int nfreq(int irrep) const { return nfreq_[irrep]; }
119
122 double freq(int irrep, int i) const { return freq_[irrep][i]; }
123
126 RefSCMatrix normal_coordinates() { return normco_; }
127
130 void thermochemistry(int degeneracy, double temp=298.15, double pres=1.0);
131
132 void animate(const Ref<Render>&, const Ref<MolFreqAnimate>&);
133
134 Ref<SCMatrixKit> matrixkit() { return kit_; }
135 Ref<SCMatrixKit> symmatrixkit() { return symkit_; }
136 };
137
138
139
140 class MolFreqAnimate: public AnimatedObject {
141 private:
142 Ref<RenderedMolecule> renmol_;
143 Ref<MolecularFrequencies> molfreq_;
144 Ref<MolecularEnergy> dependent_mole_;
145 int irrep_;
146 int mode_;
147 int nframe_;
148 double disp_;
149 public:
150 MolFreqAnimate(const Ref<KeyVal> &);
151 virtual ~MolFreqAnimate();
152
153 void set_mode(int i, int j) { irrep_ = i; mode_ = j; }
154 int nobject();
155 Ref<RenderedObject> object(int iobject);
156 };
157
158 }
159
160 #endif
161
162 // Local Variables:
163 // mode: c++
164 // c-file-style: "CLJ"
165 // End: