RDKit: TriangleSmooth.h Source File

| RDKit Open-source cheminformatics and machine learning.

Loading...
Searching...
No Matches
TriangleSmooth.h
Go to the documentation of this file.
1//
2// Copyright (C) 2004-2006 Rational Discovery LLC
3//
4// @@ All Rights Reserved @@
5// This file is part of the RDKit.
6// The contents are covered by the terms of the BSD license
7// which is included in the file license.txt, found at the root
8// of the RDKit source tree.
9//
10#include <RDGeneral/export.h>
11#ifndef __RD_TRIANGLE_SMOOTH_H__
12#define __RD_TRIANGLE_SMOOTH_H__
13
14#include "BoundsMatrix.h"
15
16namespace DistGeom {
17//! Smooth the upper and lower bound in a metric matrix so that triangle
18//! inequality is not violated
19/*!
20 This an implementation of the O(N^3) algorithm given on pages 252-253 of
21 "Distance Geometry and Molecular Conformation" by G.M.Crippen and T.F.Havel
22 Research Studies Press, 1988. There are other (slightly) more implementations
23 (see pages 301-302 in the above book), but that is for later
24
25 \param boundsMat A pointer to the distance bounds matrix
26 \param tol a tolerance (percent) for errors in the smoothing process
27
28*/
29 RDKIT_DISTGEOMETRY_EXPORT bool triangleSmoothBounds(BoundsMatrix *boundsMat,
30 double tol = 0.);
31//! \overload
32 RDKIT_DISTGEOMETRY_EXPORT bool triangleSmoothBounds(BoundsMatPtr boundsMat,
33 double tol = 0.);
34} // namespace DistGeom
35
36#endif
BoundsMatrix.h
DistGeom::BoundsMatrix
Class to store the distance bound.
Definition BoundsMatrix.h:27
export.h
RDKIT_DISTGEOMETRY_EXPORT
#define RDKIT_DISTGEOMETRY_EXPORT
Definition export.h:137
DistGeom
Definition BoundsMatrix.h:19
DistGeom::triangleSmoothBounds
RDKIT_DISTGEOMETRY_EXPORT bool triangleSmoothBounds(BoundsMatrix *boundsMat, double tol=0.)
DistGeom::BoundsMatPtr
boost::shared_ptr< BoundsMatrix > BoundsMatPtr
Definition BoundsMatrix.h:107