3.65. SORTRF: Sort/merge reflection data
| SORTRF | Option | Code | Arg | Def | |
| sorting order | ord | hkl | slow/med/fast indices | hkl | |
| sorting type | sort | n | 1 -high<0<+high index | ||
| 2 as 1 with Friedels adjacent | |||||
| 3 as 1 with |h|=|k|=|l| groups | |||||
| equivalent hkl data | nav | do not average equivalent hkl | |||
| clus | cluster equivalent hkl | ||||
| aver | n | 1 standard average | |||
| 2 Fisher test average | |||||
| rcode threshold | rthr | r | rcode=2 if r  Y>Y | r=0 | |
| prior rcode values | ignore | do not use input rcodes | use | ||
| culling for average 1 | ncull | no culling | |||
| cull | t | cull Y if |Y-Y|> t Y | 3 | ||
| Friedel independence [a] | pakfrl | pack pairs in single packet [b] | |||
| sepfrl | keep pairs as separate reflns [c] | ||||
| averaged coefficients [d] | irel | average I and I | |||
| f2rl | average |F2| and|F2| | ||||
| frel | average |F| and |F| | ||||
| print output data | -n | print n problem hkl's | 25 | ||
| n | print n hkl | ||||
| nopr | do not print | ||||
| print observations | mob | n | print n 100 | ||
| 's for average 2 | success | n | 1 Poisson | ||
| if hypothesis true | 2 equivalents | ||||
| 3 maximum | |||||
| 's for average 2 | unsucce | n | 1 Poisson | ||
| if hypothesis is false | 2 equivalents | ||||
| 3 maximum | |||||
| 4 reject reflection | |||||
| dataset number | dset | n | 1 | ||
| Notes: a. Friedel related data is treated as non-equivalent data if one of these options is entered. Otherwise, Friedel pairs are considered to be symmetrically equivalent. b. Correct option if Friedel data is to be used in CRYLSQ for an xabs refinement. c. Correct option if Friedel data is to be used in LSLS for a twinop refinement. d. Only the specified coefficient type is merged. Other coefficients on the input bdf are not averaged, unless on a merge line. If the specified coefficient is not present on the bdf, the coefficients I, F2 and F will be used in that order. I is the default. | |||||
| label | 1 | character information added to the logical record lrlabl: of the bdf |