points_distribution.h

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#ifndef AIMS_POINTS_DISTRIBUTION_POINTS_DISTRIBUTION_H
#define AIMS_POINTS_DISTRIBUTION_POINTS_DISTRIBUTION_H

#include <aims/vector/vector.h>

namespace aims
{

  class PointsDistribution
  {
  public:
    class ForceFunction
    {
    public:
      ForceFunction() {}
      virtual ~ForceFunction() {}
      virtual Point3df force( const Point3df & p1, const Point3df & p2,
                              bool has_link ) = 0;
      virtual double energy( const Point3df & p1, const Point3df & p2,
                             bool has_link ) = 0;
    };

    class MoveConstraints
    {
    public:
      MoveConstraints() {}
      virtual ~MoveConstraints() {}
      virtual Point3df position( const Point3df & pt, const Point3df & f,
                                 double step )
      {
        return pt + f * step;
      }
    };

    typedef std::vector<Point3df> PointSet;
    typedef std::map<unsigned, std::set<unsigned> > LinkSet;

    class CoulombForce : public ForceFunction
    {
    public:
      CoulombForce() : ForceFunction() {}
      virtual ~CoulombForce() {}
      virtual Point3df force( const Point3df & p1, const Point3df & p2,
                              bool has_link );
      virtual double energy( const Point3df & p1, const Point3df & p2,
                             bool has_link );
    };

    class CoulombAndRestoringForce : public ForceFunction
    {
    public:
      CoulombAndRestoringForce() : ForceFunction() {}
      virtual ~CoulombAndRestoringForce() {}
      virtual Point3df force( const Point3df & p1, const Point3df & p2,
                              bool has_link );
      virtual double energy( const Point3df & p1, const Point3df & p2,
                             bool has_link );
    };

    class SphereMove : public MoveConstraints
    {
    public:
      SphereMove() : MoveConstraints() {}
      virtual ~SphereMove() {}
      virtual Point3df position( const Point3df & pt, const Point3df & f,
                                 double step );
    };

    PointsDistribution( ForceFunction *force = new CoulombForce,
                        MoveConstraints *move_constraint = new SphereMove );
    ~PointsDistribution();

    void set_links( const LinkSet & links );
    void setForceFunction( ForceFunction *force );
    void setMoveConstraints( MoveConstraints *move_constaint );

    static PointSet init_points( unsigned npoints );

    PointSet *get_forces( const PointSet & pts );
    double get_coulomb_energy( const PointSet & pts );
    PointSet *distribute( const PointSet & pts, unsigned nsteps=100,
                          double step=0.01 );
    PointSet *distribute( unsigned npoints, unsigned nsteps = 100,
                          double step = 0.01 );

  private:
    ForceFunction *_force_function;
    MoveConstraints *_move_constraints;
    LinkSet _links;
  };

}

#endif