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34 lines
1.1 KiB
C++
34 lines
1.1 KiB
C++
//
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// Copyright (C) 2004-2006 Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#ifndef __RD_TRIANGLE_SMOOTH_H__
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#define __RD_TRIANGLE_SMOOTH_H__
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#include "BoundsMatrix.h"
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namespace DistGeom {
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//! Smooth the upper and lower bound in a metric matrix so that triangle
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//! inequality is not violated
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/*!
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This an implementation of the O(N^3) algorithm given on pages 252-253 of
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"Distance Geometry and Molecular Conformation" by G.M.Crippen and T.F.Havel
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Research Studies Press, 1988. There are other (slightly) more implementations
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(see pages 301-302 in the above book), but that is for later
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\param boundsMat A pointer to the distance bounds matrix
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\param tol a tolerance (percent) for errors in the smoothing process
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*/
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bool triangleSmoothBounds(BoundsMatrix *boundsMat, double tol = 0.);
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//! \overload
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bool triangleSmoothBounds(BoundsMatPtr boundsMat, double tol = 0.);
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}
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#endif
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