GridUtils.h

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//
//   Copyright (C) 2003-2007 Rational Discovery LLC
//
//   @@ All Rights Reserved @@
//  This file is part of the RDKit.
//  The contents are covered by the terms of the BSD license
//  which is included in the file license.txt, found at the root
//  of the RDKit source tree.
//
#ifndef _GRIDUTILS_H_20050126
#define _GRIDUTILS_H_20050126

#include <vector>

namespace RDGeom {
  class UniformGrid3D;
  class Point3D;
  
  //! calculate the tanimoto distance between the shapes encoded on two grids
  /*!

     tanimoto(S1,S2) =  1 - ( | S1&S2 | / | S1|S2 | )

  */
  template<class GRIDTYPE> double tanimotoDistance(const GRIDTYPE &grid1, 
                                                   const GRIDTYPE &grid2);
  //! calculate the protrude distance between the shapes encoded on two grids
  /*!

     protrude(S1,S2) = ( | S1|S2 | - | S1&S2 | ) / | S1 |

  */
  template<class GRIDTYPE> double protrudeDistance(const GRIDTYPE &grid1, 
                                                   const GRIDTYPE &grid2);


  //! calculate the grid centroid within a window of a point
  Point3D computeGridCentroid(const UniformGrid3D &grid,
                              const Point3D &pt,
                              double windowRadius,
                              double &weightSum);
  
  //! find terminal points of a shape encoded on a grid
  //!  this is part of the subshape implementation
  std::vector<Point3D> findGridTerminalPoints(const UniformGrid3D &grid,
                                          double windowRadius,
                                          double inclusionFraction);

  
}

#endif