src/lib/math/mmisc/grid.h

//
// grid.h
//
// Copyright (C) 2006 Toon Verstraelen.
//
// Author: Toon Verstraelen
//
// This file is free software; you can redistribute it and/or modify
// it under the terms of the GNU General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// This file 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 General Public License for more details.
//
// You should have received a copy of the GNU General Public License
// along with the MPQC; see the file COPYING.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//

#ifndef _util_misc_grid_h
#define _util_misc_grid_h

#ifdef __GNUC__
#pragma interface
#endif

#include <chemistry/molecule/molecule.h>
#include <util/class/class.h>
#include <util/misc/runnable.h>
#include <util/misc/units.h>


namespace sc {

class Grid: public DescribedClass {
  public:
    int numx;
    int numy;
    int numz;
    SCVector3 origin;
    SCVector3 axisx;
    SCVector3 axisy;
    SCVector3 axisz;
    Ref<Units> unit;
    Grid(const Ref<KeyVal> &);
};

class WriteGrid: public Runnable {
  private:
    void wf_mpqc(std::ostream &out);
    void wf_gaussian_cube(std::ostream &out);
    void wf_vtk2(std::ostream &out);
    void wf_mpqc_raw(std::ostream &out);
  protected:
    std::string filename_;
    Ref<Grid> grid_;
    std::string format_;
    void (WriteGrid::*write_format_)(std::ostream &out);
    virtual void initialize() = 0;
    virtual void label(char* buffer) = 0;
    virtual Ref<Molecule> get_molecule() = 0;
    virtual double calculate_value(SCVector3 point) = 0;
  public:
    WriteGrid(const Ref<KeyVal> &);
    void run();
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:

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