rmsd Module


Uses


Contents


Interfaces

public interface get_rmsd

  • private pure subroutine get_rmsd_for_structure(struc1, struc2, rmsd, gradient, trafo, mask)

    Arguments

    TypeIntentOptionalAttributesName
    type(structure_type), intent(in) :: struc1

    Reference structure

    type(structure_type), intent(in) :: struc2

    Molecular structure to compare against

    real(kind=wp), intent(out) :: rmsd

    Root mean square deviation between the two structures

    real(kind=wp), intent(out), optional :: gradient(:,:)

    Gradient of the RMSD w.r.t. the coordinates

    real(kind=wp), intent(out), optional :: trafo(:,:)

    Rotation matrix between the two structures

    logical, intent(in), optional :: mask(:)

    Atoms to include in the RMSD calculation