taylor.h
00001 //
00002 // taylor.h
00003 //
00004 // Copyright (C) 1996 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_taylor_h
00029 #define _chemistry_molecule_taylor_h
00030
00031 #ifdef __GNUC__
00032 #pragma interface
00033 #endif
00034
00035 #include <chemistry/molecule/energy.h>
00036 #include <chemistry/molecule/coor.h>
00037
00038 namespace sc {
00039
00040 // the molecular energy as a taylor expansion
00041 class TaylorMolecularEnergy: public MolecularEnergy {
00042 private:
00043 // the coordinates
00044 Ref<SetIntCoor> coordinates_;
00045
00046 // The force constants (only the unique ones are given) to arbitrary
00047 // order. If nonunique force constants are put here, then the answer
00048 // will be wrong
00049 ArrayArrayint force_constant_index_;
00050 Arraydouble force_constant_value_;
00051
00052 // the dimension of coordinates_;
00053 RefSCDimension dim_;
00054
00055 // the expansion point
00056 RefSCVector expansion_point_;
00057
00058 // the energy at the expansion point
00059 double e0_;
00060
00061 // the maximum order derivative that can be computed
00062 int maxorder_;
00063 public:
00064 TaylorMolecularEnergy(const Ref<KeyVal>&);
00065 TaylorMolecularEnergy(StateIn&);
00066 ~TaylorMolecularEnergy();
00067 void save_data_state(StateOut&);
00068 void print(std::ostream& = ExEnv::out0()) const;
00069 void compute();
00070 int value_implemented() const;
00071 int gradient_implemented() const;
00072 int hessian_implemented() const;
00073 };
00074
00075 }
00076
00077 #endif
00078
00079 // Local Variables:
00080 // mode: c++
00081 // c-file-style: "CLJ"
00082 // End:
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