hess.h Source File

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 
00044 class MolecularHessian: virtual public SavableState {
00045   protected:
00046     Ref<Molecule> mol_;
00047     RefSCDimension d3natom_;
00048     Ref<SCMatrixKit> matrixkit_;
00049   public:
00050     MolecularHessian();
00051     MolecularHessian(const Ref<KeyVal>&);
00052     MolecularHessian(StateIn&);
00053     ~MolecularHessian();
00054     void save_data_state(StateOut&);
00055 
00056     RefSCDimension d3natom();
00057     Ref<SCMatrixKit> matrixkit() const { return matrixkit_; }
00058 
00059     // Return the cartesian hessian.
00060     virtual RefSymmSCMatrix cartesian_hessian() = 0;
00061 
00062     // Some MolecularHessian specializations require a molecular
00063     //energy object.  The default implementations of these ignore
00064     //the argument or return null.
00065     virtual void set_energy(const Ref<MolecularEnergy> &energy);
00066     virtual MolecularEnergy* energy() const;
00067 
00068     // Find transformation matrix from cartesian to symmetry
00069     // coordinates.
00070     static RefSCMatrix cartesian_to_symmetry(const Ref<Molecule> &m,
00071                                              Ref<PointGroup> pg = 0,
00072                                              Ref<SCMatrixKit> kit = 0);
00073 
00075     static void write_cartesian_hessian(const char *filename,
00076                                         const Ref<Molecule> &m,
00077                                         const RefSymmSCMatrix &hess);
00078 
00080     static void read_cartesian_hessian(const char *filename,
00081                                        const Ref<Molecule> &m,
00082                                        const RefSymmSCMatrix &hess);
00083 };
00084 
00085 
00086 class ReadMolecularHessian: public MolecularHessian {
00087   protected:
00088     char *filename_;
00089   public:
00090     ReadMolecularHessian(const Ref<KeyVal>&);
00091     ReadMolecularHessian(StateIn&);
00092     ~ReadMolecularHessian();
00093     void save_data_state(StateOut&);
00094 
00095     RefSymmSCMatrix cartesian_hessian();
00096 };
00097 
00098 class GuessMolecularHessian: public MolecularHessian {
00099   protected:
00100     Ref<MolecularCoor> coor_;
00101   public:
00102     GuessMolecularHessian(const Ref<KeyVal>&);
00103     GuessMolecularHessian(StateIn&);
00104     ~GuessMolecularHessian();
00105     void save_data_state(StateOut&);
00106 
00107     RefSymmSCMatrix cartesian_hessian();
00108 };
00109 
00110 class DiagMolecularHessian: public MolecularHessian {
00111   protected:
00112     double diag_;
00113   public:
00114     DiagMolecularHessian(const Ref<KeyVal>&);
00115     DiagMolecularHessian(StateIn&);
00116     ~DiagMolecularHessian();
00117     void save_data_state(StateOut&);
00118 
00119     RefSymmSCMatrix cartesian_hessian();
00120 };
00121 
00122 }
00123 
00124 #endif
00125 
00126 // Local Variables:
00127 // mode: c++
00128 // c-file-style: "CLJ"
00129 // End: