| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| 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 |