/usr/include/rdkit/DistGeom/TriangleSmooth.h is in librdkit-dev 201503-3.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 | //
// 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.
//
#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
*/
bool triangleSmoothBounds(BoundsMatrix *boundsMat,double tol=0.);
//! \overload
bool triangleSmoothBounds(BoundsMatPtr boundsMat,double tol=0.);
}
#endif
|