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 >
