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
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