Re: [ccp4bb] AIMLESS unmerged MTZ output

2017-06-24 Thread Phil
Yes it should change in a new format to replace MTZ Sent from my iPhone > On 24 Jun 2017, at 11:52, Eleanor Dodson wrote: > > 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

Re: [ccp4bb] AIMLESS unmerged MTZ output

2017-06-24 Thread Eleanor Dodson
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 tim

Re: [ccp4bb] AIMLESS unmerged MTZ output

2017-06-23 Thread Phil
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 A

Re: [ccp4bb] AIMLESS unmerged MTZ output

2017-06-23 Thread wtempel
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 wrote: > Yes. With the caveat that ISYM refers to the symmetry operators in the > order they are stored in the

Re: [ccp4bb] AIMLESS unmerged MTZ output

2017-06-22 Thread Phil
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 wrote: > > Hello all, > > Are the following statements regarding AIMLESS unmerged mtz output accurate? > - the H, K, L, M/

Re: [ccp4bb] AIMLESS unmerged MTZ output

2017-06-22 Thread Eleanor Dodson
I believe so! Eleanor On 22 June 2017 at 17:04, wtempel 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 B

[ccp4bb] AIMLESS unmerged MTZ output

2017-06-22 Thread wtempel
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