RDCode: TriangleSmooth.h Source File

# TriangleSmooth.h

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    00001 //
    00002 //  Copyright (C) 2004-2006 Rational Discovery LLC
    00003 //
    00004 //   @@ All Rights Reserved  @@
    00005 //
    00006 #ifndef __RD_TRIANGLE_SMOOTH_H__
    00007 #define __RD_TRIANGLE_SMOOTH_H__
    00008
    00009 #include "BoundsMatrix.h"
    00010
    00011
    00012 namespace DistGeom {
    00013   //! Smooth the upper and lower bound in a metric matrix so that triangle
    00014   //! inequality is not violated
    00015   /*!
    00016     This an implementation of the O(N^3) algorithm given on pages 252-253 of
    00017     "Distance Geometry and Molecular Conformation" by G.M.Crippen and T.F.Havel
    00018     Research Studies Press, 1988. There are other (slightly) more implementations
    00019     (see pages 301-302 in the above book), but that is for later
    00020
    00021     \param boundsMat  A pointer to the distance bounds matrix
    00022
    00023   */
    00024   bool triangleSmoothBounds(BoundsMatrix *boundsMat);
    00025   //! \overload
    00026   bool triangleSmoothBounds(BoundsMatPtr boundsMat);
    00027 }
    00028
    00029 #endif
    00030