rmsd_ls Module

  1. ls.f90
  2. rmsd_ls

Implementation of the least-square RMSD fit of two structures


Uses

    • mctc_env_accuracy

Contents

Interfaces


Interfaces

public interface get_rmsd

Overload to allow extending the interface later

  • private pure subroutine get_rmsd_for_coord(coord1, coord2, rmsd, gradient, trafo, mask)

    This subroutine calculates the least-square RMSD of two coordinate sets coord1(3, n) and coord2(3, n) using a method based on quaternion.

    Arguments

    TypeIntentOptionalAttributesName
    real(kind=dp), intent(in) :: coord1(:,:)

    Coordinates of the reference structure
    real(kind=dp), intent(in) :: coord2(:,:)

    Coordinates of the structure to compare
    real(kind=dp), intent(out) :: rmsd

    Root mean square deviation between the input structure
    real(kind=dp), intent(out), optional :: gradient(:,:)

    Derivative of the RMSD w.r.t. the coordinates of the reference structure
    real(kind=dp), intent(out), optional :: trafo(:,:)

    Transformation matrix to rotate into reference structure
    logical, intent(in), optional :: mask(:)

    Atoms to include into RMSD calculation