solvent.h
//
// solvent.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_qc_wfn_solvent_h
#define _chemistry_qc_wfn_solvent_h
#ifdef __GNUC__
#pragma interface
#endif
#include <chemistry/solvent/bem.h>
#include <chemistry/qc/wfn/wfn.h>
#include <chemistry/qc/wfn/accum.h>
namespace sc {
class BEMSolventH: public AccumH {
private:
double gamma_;
int onebody_;
int normalize_q_;
int separate_surf_charges_;
int y_equals_j_;
int integrate_nelectron_;
Ref<Wavefunction> wfn_;
Ref<BEMSolvent> solvent_;
double **charge_positions_;
double **normals_;
double *efield_dot_normals_;
double *charges_;
double *charges_n_;
double enucsurf_;
double eelecsurf_;
double esurfsurf_;
double escalar_;
double ecavitation_;
double edisprep_;
public:
BEMSolventH(StateIn&);
BEMSolventH(const Ref<KeyVal>&);
virtual ~BEMSolventH();
void save_data_state(StateOut&);
void init(const Ref<Wavefunction>&);
void accum(const RefSymmSCMatrix& h);
void done();
void print_summary();
double e();
};
}
#endif
// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: