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# 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     std::vector<std::vector<int> > force_constant_index_;
    00050     std::vector<double> 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: