This reminds me - one of the sensible things in SCALEPACK unmerged is it lists explicitly: (h k l) unique followed by (h' k' l') measured. I think the M/ISYM was introduced to save file space but it is kind of redundant now! and a bit flawed, as it depends on assigned symop numbering , Is it time to chang?? E
On 23 June 2017 at 22:18, Phil <p...@mrc-lmb.cam.ac.uk> wrote: > ISYM/2 is the symmetry number used to generate the unique hkl from the > original. If ISYM is odd then it is the symop. If even then the symop is > negated. Thus ISYM = 1 = h,k,l. ISYM = 2 = -h,-k,-l > Symmetry number is order of operators > There is some code in C in the CCP4 library and in C++ in eg Aimless > Phil > > > Sent from my iPhone > > On 23 Jun 2017, at 18:46, wtempel <wtem...@gmail.com> wrote: > > Hello Phil, > the order of reflections, or the order of operators? How would I reproduce > "Orig." H K L, as VIEWHKL appears to do? > Thank you. > Wolfram > > On Fri, Jun 23, 2017 at 1:50 AM, Phil <p...@mrc-lmb.cam.ac.uk> wrote: > >> Yes. With the caveat that ISYM refers to the symmetry operators in the >> order they are stored in the MTZ file >> Phil >> >> Sent from my iPhone >> >> > On 22 Jun 2017, at 17:04, wtempel <wtem...@gmail.com> wrote: >> > >> > Hello all, >> > >> > Are the following statements regarding AIMLESS unmerged mtz output >> accurate? >> > - the H, K, L, M/ISYM columns are sufficient to recover the "original" >> H K L indices. >> > - a combination of "original" H K L and the BATCH value is unique >> inside the file. >> > >> > Thank you in advance. >> > Wolfram Tempel >> > >
