taylor.h
//
// taylor.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen <cljanss@limitpt.com>
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB. If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//
#ifndef _chemistry_molecule_taylor_h
#define _chemistry_molecule_taylor_h
#ifdef __GNUC__
#pragma interface
#endif
#include <chemistry/molecule/energy.h>
#include <chemistry/molecule/coor.h>
namespace sc {
// the molecular energy as a taylor expansion
class TaylorMolecularEnergy: public MolecularEnergy {
private:
// the coordinates
Ref<SetIntCoor> coordinates_;
// The force constants (only the unique ones are given) to arbitrary
// order. If nonunique force constants are put here, then the answer
// will be wrong
std::vector<std::vector<int> > force_constant_index_;
std::vector<double> force_constant_value_;
// the dimension of coordinates_;
RefSCDimension dim_;
// the expansion point
RefSCVector expansion_point_;
// the energy at the expansion point
double e0_;
// the maximum order derivative that can be computed
int maxorder_;
public:
TaylorMolecularEnergy(const Ref<KeyVal>&);
TaylorMolecularEnergy(StateIn&);
~TaylorMolecularEnergy();
void save_data_state(StateOut&);
void print(std::ostream& = ExEnv::out0()) const;
void compute();
int value_implemented() const;
int gradient_implemented() const;
int hessian_implemented() const;
};
}
#endif
// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: