TriangleSmooth.h

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//
//  Copyright (C) 2004-2006 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.
//
#include <RDGeneral/export.h>
#ifndef __RD_TRIANGLE_SMOOTH_H__
#define __RD_TRIANGLE_SMOOTH_H__
 
#include "BoundsMatrix.h"
 
namespace DistGeom {
//! Smooth the upper and lower bound in a metric matrix so that triangle
//! inequality is not violated
/*!
  This an implementation of the O(N^3) algorithm given on pages 252-253 of
  "Distance Geometry and Molecular Conformation" by G.M.Crippen and T.F.Havel
  Research Studies Press, 1988. There are other (slightly) more implementations
  (see pages 301-302 in the above book), but that is for later
 
  \param boundsMat  A pointer to the distance bounds matrix
  \param tol   a tolerance (percent) for errors in the smoothing process
 
*/
RDKIT_DISTGEOMETRY_EXPORT bool triangleSmoothBounds(BoundsMatrix *boundsMat,
                                                    double tol = 0.);
//! \overload
RDKIT_DISTGEOMETRY_EXPORT bool triangleSmoothBounds(BoundsMatPtr boundsMat,
                                                    double tol = 0.);
}  // namespace DistGeom
 
#endif