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
 
#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> &);
    Grid(int numx = 1, int numy = 1, int numz = 1,
         SCVector3 origin = SCVector3(0.0, 0.0, 0.0),
         SCVector3 axisx = SCVector3(1.0, 0.0, 0.0),
         SCVector3 axisy = SCVector3(0.0, 1.0, 0.0),
         SCVector3 axisz = SCVector3(0.0, 0.0, 1.0),
         Ref<Units> unit = new Units("bohr")
         );
};
 
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();
};
 
class WriteVectorGrid: public Runnable
#ifdef MPQC_NEW_FEATURES
, virtual public DescribedXMLWritable
#endif // MPQC_NEW_FEATURES
{
  public:
    // see wf_gaussian_cube
    struct DimensionMap {
      virtual int operator()(int d) const {
        return d;
      }
    };
 
  private:
    void wf_gaussian_cube(std::ostream &out, const DimensionMap& dmap);
  protected:
    std::string filename_;
    Ref<Grid> grid_;
    std::string format_;
    void (WriteVectorGrid::*write_format_)(std::ostream &out, const DimensionMap& dmap);
 
    virtual void initialize() = 0;
    virtual void label(char* buffer) = 0;
    virtual Ref<Molecule> get_molecule() = 0;
    virtual void calculate_values(const std::vector<SCVector3>& Points, std::vector<double>& Vals)=0;
    virtual std::size_t ndim() const =0;
    virtual const DimensionMap& dimension_map() const =0;
  public:
    WriteVectorGrid(const Ref<KeyVal> &);
    WriteVectorGrid(const Ref<sc::Grid> & grid,
                    std::string gridformat, std::string gridfile);
    void run();
 
#ifdef MPQC_NEW_FEATURES
    virtual boost::property_tree::ptree& write_xml(boost::property_tree::ptree& parent, const XMLWriter& writer);
#endif
};
 
}
 
#endif
 
// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: