Overload to allow extending the interface later
This subroutine calculates the least-square RMSD of two coordinate sets coord1(3, n) and coord2(3, n) using a method based on quaternion.
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=dp), | intent(in) | :: | coord1(:,:) | Coordinates of the reference structure |
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| real(kind=dp), | intent(in) | :: | coord2(:,:) | Coordinates of the structure to compare |
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| real(kind=dp), | intent(out) | :: | rmsd | Root mean square deviation between the input structure |
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| 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 |