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48 lines
1.5 KiB
C++
48 lines
1.5 KiB
C++
//
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// Copyright (C) 2004-2008 Greg Landrum and 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_ALIGN_POINTS_H__
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#define __RD_ALIGN_POINTS_H__
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#include <Geometry/point.h>
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#include <Geometry/Transform3D.h>
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#include <Numerics/Vector.h>
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namespace RDNumeric {
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namespace Alignments {
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//! \brief Compute an optimal alignment (minimum sum of squared distance)
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//between
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//! two sets of points in 3D
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/*!
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\param refPoints A vector of pointers to the reference points
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\param probePoints A vector of pointers to the points to be aligned to the
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refPoints
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\param trans A RDGeom::Transform3D object to capture the necessary
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transformation
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\param weights A vector of weights for each of the points
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\param reflect Add reflection is true
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\param maxIterations Maximum number of iterations
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\return The sum of squared distances between the points
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<b>Note</b>
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This function returns the sum of squared distance (SSR) not the RMSD
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RMSD = sqrt(SSR/numPoints)
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*/
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double AlignPoints(const RDGeom::Point3DConstPtrVect &refPoints,
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const RDGeom::Point3DConstPtrVect &probePoints,
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RDGeom::Transform3D &trans, const DoubleVector *weights = 0,
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bool reflect = false, unsigned int maxIterations = 50);
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}
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}
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#endif
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