On 13 March 2013 14:51, <[email protected]> wrote: > ** > > As I see it, there is no need to change the orthogonal coordinates. They > are used in connection with the SYMTRY records to generate the symmetry > mates. Changing the orthogonal coordinates would mean changing the SYMTRY > records, which would only complicate things. If we do not change the > orthogonal coordinates, we do not need to change the SCALE matrix and the > only thing we need to change is the ORIGX matrix. > > PS note there is no need to change the symmetry operators in either scheme, because these actually operate on the fractional co-ordinates, not directly on the orthogonal ones. In my scheme I redefine the SCALE matrix so that together with the transformed co-ordinates you recover the original fractional co-ordinates and so the symmetry still works correctly (theoretically of course!).
Cheers -- Ian
