hess.h
//
// hess.h
//
// Copyright (C) 1997 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_hess_h
#define _chemistry_molecule_hess_h
#ifdef __GNUC__
#pragma interface
#endif
#include <iostream>
#include <chemistry/molecule/molecule.h>
#include <chemistry/molecule/coor.h>
namespace sc {
class MolecularEnergy;
class MolecularHessian: virtual public SavableState {
protected:
Ref<Molecule> mol_;
RefSCDimension d3natom_;
Ref<SCMatrixKit> matrixkit_;
public:
MolecularHessian();
MolecularHessian(const Ref<KeyVal>&);
MolecularHessian(StateIn&);
~MolecularHessian();
void save_data_state(StateOut&);
RefSCDimension d3natom();
Ref<SCMatrixKit> matrixkit() const { return matrixkit_; }
virtual RefSymmSCMatrix cartesian_hessian() = 0;
virtual void set_energy(const Ref<MolecularEnergy> &energy);
virtual MolecularEnergy* energy() const;
static RefSCMatrix cartesian_to_symmetry(const Ref<Molecule> &m,
Ref<PointGroup> pg = 0,
Ref<SCMatrixKit> kit = 0);
static void write_cartesian_hessian(const char *filename,
const Ref<Molecule> &m,
const RefSymmSCMatrix &hess);
static void read_cartesian_hessian(const char *filename,
const Ref<Molecule> &m,
const RefSymmSCMatrix &hess);
};
class ReadMolecularHessian: public MolecularHessian {
protected:
char *filename_;
public:
ReadMolecularHessian(const Ref<KeyVal>&);
ReadMolecularHessian(StateIn&);
~ReadMolecularHessian();
void save_data_state(StateOut&);
RefSymmSCMatrix cartesian_hessian();
};
class GuessMolecularHessian: public MolecularHessian {
protected:
Ref<MolecularCoor> coor_;
public:
GuessMolecularHessian(const Ref<KeyVal>&);
GuessMolecularHessian(StateIn&);
~GuessMolecularHessian();
void save_data_state(StateOut&);
RefSymmSCMatrix cartesian_hessian();
};
class DiagMolecularHessian: public MolecularHessian {
protected:
double diag_;
public:
DiagMolecularHessian(const Ref<KeyVal>&);
DiagMolecularHessian(StateIn&);
~DiagMolecularHessian();
void save_data_state(StateOut&);
RefSymmSCMatrix cartesian_hessian();
};
}
#endif
// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: