RDCode: RDNumeric::Alignments Namespace Reference

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# RDNumeric::Alignments Namespace Reference

## Functions
double | AlignPoints (const RDGeom::Point3DConstPtrVect &refPoints, const RDGeom::Point3DConstPtrVect &probePoints, RDGeom::Transform3D &trans, const DoubleVector *weights=0, bool reflect=false, unsigned int maxIterations=50)
| Compute an optimal alignment (minimum sum of squared distance) between two sets of points in 3D.

## Function Documentation

double RDNumeric::Alignments::AlignPoints | ( | const RDGeom::Point3DConstPtrVect & | refPoints,
|  | const RDGeom::Point3DConstPtrVect & | probePoints,
|  | RDGeom::Transform3D & | trans,
|  | const DoubleVector * | weights = `0`,
|  | bool | reflect = `false`,
|  | unsigned int | maxIterations = `50` |
| ) |  |  |

Compute an optimal alignment (minimum sum of squared distance) between two sets of points in 3D.

Parameters:

  | refPoints | A vector of pointers to the reference points
  | probePoints | A vector of pointers to the points to be aligned to the refPoints
  | trans | A RDGeom::Transform3D object to capture the necessary transformation
  | weights | A vector of weights for each of the points
  | reflect | Add reflection is true
  | maxIterations | Maximum number of iterations

Returns:
  The sum of squared distances between the points

Note This function returns the sum of squared distance (SSR) not the RMSD RMSD = sqrt(SSR/numPoints)