SORTRF : Sort/merge reflection data

label information added to logical record labl of the bdf
merge items on input bdf to be averaged

SORTRF Option Code Arg   Def
  sorting order ord hkl slow/med/fast indices hkl
  sorting type sort n 1 -high \(\rightarrow \) 0 \(\rightarrow \) +high index  
        2 as 1with Friedels adjacent  
        3 as 1with |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 \(  \sigma \) 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 \(\sigma \) 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 \(\sigma \) I  
    f2rl   average \(|F^{2}|\) and \(\sigma \) \(|F^{2}|\)  
    frel   average \(|F|\) and \(\sigma \) \(|F|\)  
  print output data print -n print n problem hkl's 25
    print n print n hkl  
    nopr   do not print  
  print observations mob n print n 100  
  \(\sigma \) 's for average 2 success n 1 Poisson  
  if hypothesis true     2 equivalents  
        3 maximum  
  \(\sigma \) 's for average 2 unsucce n 1 Poisson  
  if hypothesis is false     2 equivalents  
        3 maximum  
        4 reject reflection  
  dataset number dset n   1

[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, \(F^{2}\) 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  

merge 1- ident numbers of items input on the bdf to be averaged (max 30) only selected irel, f2rel or frel