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#ifdef __GNUC__
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#pragma interface
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#endif
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#ifndef _chemistry_molecule_molfreq_h
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#define _chemistry_molecule_molfreq_h
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#include <iostream>
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#include <math/scmat/matrix.h>
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#include <util/render/animate.h>
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#include <chemistry/molecule/energy.h>
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#include <chemistry/molecule/molrender.h>
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#include <chemistry/molecule/coor.h>
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namespace sc {
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class MolFreqAnimate;
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00048 class MolecularFrequencies:
public SavableState {
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private:
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Ref<Molecule> mol_;
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Ref<PointGroup> pg_;
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int debug_;
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int nirrep_;
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int *nfreq_;
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double **freq_;
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Ref<SCMatrixKit> kit_;
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Ref<SCMatrixKit> symkit_;
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RefSCDimension disym_;
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RefSCDimension d3natom_;
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RefSCDimension bd3natom_;
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RefSCMatrix normco_;
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void do_freq_for_irrep(
int irrep,
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const RefDiagSCMatrix &m,
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const RefSymmSCMatrix &dhessian,
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const RefSCMatrix &dtranst);
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public:
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MolecularFrequencies(
const Ref<KeyVal> &);
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MolecularFrequencies(
StateIn &);
00104 ~
MolecularFrequencies();
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void save_data_state(
StateOut&);
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00108 Ref<Molecule> molecule()
const {
return mol_; }
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void compute_frequencies(
const RefSymmSCMatrix &xhessian);
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00114 int nirrep()
const {
return nirrep_; }
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00118 int nfreq(
int irrep)
const {
return nfreq_[irrep]; }
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00122 double freq(
int irrep,
int i)
const {
return freq_[irrep][i]; }
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00126 RefSCMatrix normal_coordinates() {
return normco_; }
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void thermochemistry(
int degeneracy,
double temp=298.15,
double pres=1.0);
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void animate(
const Ref<Render>&,
const Ref<MolFreqAnimate>&);
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Ref<SCMatrixKit> matrixkit() {
return kit_; }
00135 Ref<SCMatrixKit> symmatrixkit() {
return symkit_; }
00136 };
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class MolFreqAnimate:
public AnimatedObject {
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private:
00142 Ref<RenderedMolecule> renmol_;
00143 Ref<MolecularFrequencies> molfreq_;
00144 Ref<MolecularEnergy> dependent_mole_;
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int irrep_;
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int mode_;
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int nframe_;
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double disp_;
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public:
00150 MolFreqAnimate(
const Ref<KeyVal> &);
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virtual ~MolFreqAnimate();
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void set_mode(
int i,
int j) { irrep_ = i; mode_ = j; }
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int nobject();
00155 Ref<RenderedObject> object(
int iobject);
00156 };
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00158 }
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#endif
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