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: