AlignPoints.h

Go to the documentation of this file.

//
//  Copyright (C) 2004-2025 Greg Landrum and other RDKit contributors
//
//   @@ 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.
//
#include <RDGeneral/export.h>
#ifndef RD_ALIGN_POINTS_H
#define RD_ALIGN_POINTS_H
 
#include <Geometry/point.h>
#include <Geometry/Transform3D.h>
#include <Numerics/Vector.h>
 
namespace RDNumeric {
 
namespace Alignments {
 
//! \brief Compute an optimal alignment (minimum sum of squared distance)
/// between two sets of points in 3D using the quaternion method
/*!
  \param refPoints      A vector of pointers to the reference points
  \param probePoints    A vector of pointers to the points to be aligned to the
  refPoints
  \param trans          A RDGeom::Transform3D object to capture the necessary
  transformation
  \param weights        A vector of weights for each of the points
  \param reflect        Add reflection is true
  \param maxIterations  Maximum number of iterations in the eigen solver
 
  \return The sum of squared distances between the points
 
  <b>Note</b>
  This function returns the sum of squared distances (SSD) not the RMSD
  RMSD = sqrt(SSD/numPoints)
*/
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);
}  // namespace Alignments
}  // namespace RDNumeric
 
#endif