mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
6e331accc0
* some optimizations of AlignPoints() still should do some benchmarking to see how much of a difference the changes make * remove unused variable --------- Co-authored-by: = <=>
49 lines
1.6 KiB
C++
49 lines
1.6 KiB
C++
//
|
|
// 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
|