hess.h

00001 //
00002 // hess.h
00003 //
00004 // Copyright (C) 1997 Limit Point Systems, Inc.
00005 //
00006 // Author: Curtis Janssen <cljanss@limitpt.com>
00007 // Maintainer: LPS
00008 //
00009 // This file is part of the SC Toolkit.
00010 //
00011 // The SC Toolkit is free software; you can redistribute it and/or modify
00012 // it under the terms of the GNU Library General Public License as published by
00013 // the Free Software Foundation; either version 2, or (at your option)
00014 // any later version.
00015 //
00016 // The SC Toolkit is distributed in the hope that it will be useful,
00017 // but WITHOUT ANY WARRANTY; without even the implied warranty of
00018 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00019 // GNU Library General Public License for more details.
00020 //
00021 // You should have received a copy of the GNU Library General Public License
00022 // along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
00023 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
00024 //
00025 // The U.S. Government is granted a limited license as per AL 91-7.
00026 //
00027 
00028 #ifndef _chemistry_molecule_hess_h
00029 #define _chemistry_molecule_hess_h
00030 
00031 #ifdef __GNUC__
00032 #pragma interface
00033 #endif
00034 
00035 #include <iostream>
00036 
00037 #include <chemistry/molecule/molecule.h>
00038 #include <chemistry/molecule/coor.h>
00039 
00040 namespace sc {
00041 
00042 class MolecularEnergy;
00043 
00047 class MolecularHessian: virtual public SavableState {
00048   protected:
00049     Ref<Molecule> mol_;
00050     RefSCDimension d3natom_;
00051     Ref<SCMatrixKit> matrixkit_;
00052   public:
00053     MolecularHessian();
00063     MolecularHessian(const Ref<KeyVal>&);
00064     MolecularHessian(StateIn&);
00065     ~MolecularHessian();
00066     void save_data_state(StateOut&);
00067 
00068     RefSCDimension d3natom();
00069     Ref<SCMatrixKit> matrixkit() const { return matrixkit_; }
00070 
00072     virtual RefSymmSCMatrix cartesian_hessian() = 0;
00073 
00077     virtual void set_energy(const Ref<MolecularEnergy> &energy);
00080     virtual MolecularEnergy* energy() const;
00081 
00084     static RefSCMatrix cartesian_to_symmetry(const Ref<Molecule> &m,
00085                                              Ref<PointGroup> pg = 0,
00086                                              Ref<SCMatrixKit> kit = 0);
00087 
00089     static void write_cartesian_hessian(const char *filename,
00090                                         const Ref<Molecule> &m,
00091                                         const RefSymmSCMatrix &hess);
00092 
00094     static void read_cartesian_hessian(const char *filename,
00095                                        const Ref<Molecule> &m,
00096                                        const RefSymmSCMatrix &hess);
00097 };
00098 
00099 
00102 class ReadMolecularHessian: public MolecularHessian {
00103   protected:
00104     char *filename_;
00105   public:
00119     ReadMolecularHessian(const Ref<KeyVal>&);
00120     ReadMolecularHessian(StateIn&);
00121     ~ReadMolecularHessian();
00122     void save_data_state(StateOut&);
00123 
00125     RefSymmSCMatrix cartesian_hessian();
00126 };
00127 
00130 class GuessMolecularHessian: public MolecularHessian {
00131   protected:
00132     Ref<MolecularCoor> coor_;
00133   public:
00148     GuessMolecularHessian(const Ref<KeyVal>&);
00149     GuessMolecularHessian(StateIn&);
00150     ~GuessMolecularHessian();
00151     void save_data_state(StateOut&);
00152 
00154     RefSymmSCMatrix cartesian_hessian();
00155 };
00156 
00159 class DiagMolecularHessian: public MolecularHessian {
00160   protected:
00161     double diag_;
00162   public:
00175     DiagMolecularHessian(const Ref<KeyVal>&);
00176     DiagMolecularHessian(StateIn&);
00177     ~DiagMolecularHessian();
00178     void save_data_state(StateOut&);
00179 
00181     RefSymmSCMatrix cartesian_hessian();
00182 };
00183 
00184 }
00185 
00186 #endif
00187 
00188 // Local Variables:
00189 // mode: c++
00190 // c-file-style: "CLJ"
00191 // End:

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