00001 // 00002 // Copyright (C) 2004-2006 Rational Discovery LLC 00003 // 00004 // @@ All Rights Reserved @@ 00005 // This file is part of the RDKit. 00006 // The contents are covered by the terms of the BSD license 00007 // which is included in the file license.txt, found at the root 00008 // of the RDKit source tree. 00009 // 00010 #ifndef __RD_TRIANGLE_SMOOTH_H__ 00011 #define __RD_TRIANGLE_SMOOTH_H__ 00012 00013 #include "BoundsMatrix.h" 00014 00015 00016 namespace DistGeom { 00017 //! Smooth the upper and lower bound in a metric matrix so that triangle 00018 //! inequality is not violated 00019 /*! 00020 This an implementation of the O(N^3) algorithm given on pages 252-253 of 00021 "Distance Geometry and Molecular Conformation" by G.M.Crippen and T.F.Havel 00022 Research Studies Press, 1988. There are other (slightly) more implementations 00023 (see pages 301-302 in the above book), but that is for later 00024 00025 \param boundsMat A pointer to the distance bounds matrix 00026 00027 */ 00028 bool triangleSmoothBounds(BoundsMatrix *boundsMat); 00029 //! \overload 00030 bool triangleSmoothBounds(BoundsMatPtr boundsMat); 00031 } 00032 00033 #endif 00034
1.7.1