molfreq.h

//
// molfreq.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen <cljanss@limitpt.com>
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//
 
#ifndef _chemistry_molecule_molfreq_h
#define _chemistry_molecule_molfreq_h
 
#include <iostream>
#include <math/scmat/matrix.h>
#include <util/render/animate.h>
#include <chemistry/molecule/energy.h>
#include <chemistry/molecule/molrender.h>
#include <chemistry/molecule/coor.h>
 
namespace sc {
 
class MolFreqAnimate;
 
 
class MolecularFrequencies: public SavableState {
  private:
    Ref<Molecule> mol_;
    Ref<PointGroup> pg_;
    int debug_;
    int nirrep_;
    // the number of frequencies per irrep
    int *nfreq_;
    // the frequencies for each irrep
    double **freq_;
 
    Ref<SCMatrixKit> kit_;
    Ref<SCMatrixKit> symkit_;
 
    // the symmetry blocked dimension for internal motions
    RefSCDimension disym_;
    // the cartesian dimension
    RefSCDimension d3natom_;
    // the blocked cartesian dimension
    RefSCDimension bd3natom_;
    // the normal coordinates
    RefSCMatrix normco_;
 
    void do_freq_for_irrep(int irrep,
                           const RefDiagSCMatrix &m,
                           const RefSymmSCMatrix &dhessian,
                           const RefSCMatrix &dtranst);
  public:
    MolecularFrequencies(const Ref<KeyVal> &);
    MolecularFrequencies(const Ref<Molecule>&);
    MolecularFrequencies(StateIn &);
    ~MolecularFrequencies();
    void save_data_state(StateOut&);
 
    Ref<Molecule> molecule() const { return mol_; }
 
    void compute_frequencies(const RefSymmSCMatrix &xhessian);
 
    int nirrep() const { return nirrep_; }
 
    int nfreq(int irrep) const { return nfreq_[irrep]; }
 
    double freq(int irrep, int i) const { return freq_[irrep][i]; }
 
    RefSCMatrix normal_coordinates() { return normco_; }
 
    void thermochemistry(int degeneracy, double temp=298.15, double pres=1.0);
 
    void animate(const Ref<Render>&, const Ref<MolFreqAnimate>&);
 
    Ref<SCMatrixKit> matrixkit() { return kit_; }
    Ref<SCMatrixKit> symmatrixkit() { return symkit_; }
};
 
 
 
class MolFreqAnimate: public AnimatedObject {
  private:
    Ref<RenderedMolecule> renmol_;
    Ref<MolecularFrequencies> molfreq_;
    Ref<MolecularEnergy> dependent_mole_;
    int irrep_;
    int mode_;
    int nframe_;
    double disp_;
  public:
    MolFreqAnimate(const Ref<KeyVal> &);
    virtual ~MolFreqAnimate();
 
    void set_mode(int i, int j) { irrep_ = i; mode_ = j; }
    int nobject();
    Ref<RenderedObject> object(int iobject);
};
 
// end of addtogroup ChemistryMolecule
 
}
 
#endif
 
// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: