RDKit
Open-source cheminformatics and machine learning.
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AlignPoints.h
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1//
2// Copyright (C) 2004-2008 Greg Landrum and 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_ALIGN_POINTS_H__
12#define __RD_ALIGN_POINTS_H__
13
14#include <Geometry/point.h>
16#include <Numerics/Vector.h>
17
18namespace RDNumeric {
19
20namespace Alignments {
21
22//! \brief Compute an optimal alignment (minimum sum of squared distance)
23/// between
24//! two sets of points in 3D
25/*!
26 \param refPoints A vector of pointers to the reference points
27 \param probePoints A vector of pointers to the points to be aligned to the
28 refPoints
29 \param trans A RDGeom::Transform3D object to capture the necessary
30 transformation
31 \param weights A vector of weights for each of the points
32 \param reflect Add reflection is true
33 \param maxIterations Maximum number of iterations
34
35 \return The sum of squared distances between the points
36
37 <b>Note</b>
38 This function returns the sum of squared distance (SSR) not the RMSD
39 RMSD = sqrt(SSR/numPoints)
40*/
43 const RDGeom::Point3DConstPtrVect &probePoints,
44 RDGeom::Transform3D &trans, const DoubleVector *weights = nullptr,
45 bool reflect = false, unsigned int maxIterations = 50);
46} // namespace Alignments
47} // namespace RDNumeric
48
49#endif
A class to represent vectors of numbers.
Definition Vector.h:29
#define RDKIT_ALIGNMENT_EXPORT
Definition export.h:17
std::vector< const RDGeom::Point3D * > Point3DConstPtrVect
Definition point.h:553
double RDKIT_ALIGNMENT_EXPORT AlignPoints(const RDGeom::Point3DConstPtrVect &refPoints, const RDGeom::Point3DConstPtrVect &probePoints, RDGeom::Transform3D &trans, const DoubleVector *weights=nullptr, bool reflect=false, unsigned int maxIterations=50)
Compute an optimal alignment (minimum sum of squared distance) between two sets of points in 3D.