REGWT : Analyse weights

normal [a] normal weighting scheme
regina [a] Regina weighting scheme
maxhkl set limits on h, k, l and s
archiv addition and deletion of items in logical record lrrefl:
fgrid \(^{2} \) specification for \(F_{{\rm rel}}\) division of the analysis map
sgrid [b] specification for s division of the analysis map

[a] Indicates only one control line with this symbol may be used.

[b] The fgrid and sgrid lines are mandatory for weight analysis. They must be the last two control lines and the fgrid line must precede the sgrid line.

REGWT Option Code Arg   Def
  reflection listing nol   do not list all reflections  
    lst n list every n \(^{th} \) reflection 1
  reflection type rel   use rcode=1 reflns only  
    inl   use rcode=1, 2 reflections  
  dataset selection dse n use hkl dataset n 1
  contribution factor cnt q exclude hkl if \(\Delta \) F > q  
  analysis based on frl   relative |F|  
    fr2   relative \(F^{2}\)  
    irl   relative intensity  
  type of run mode reg   Regina weighting scheme  
    nor   normal weighting scheme  
    wta m weight analysis [a] 3
  scale factor for grid map wfc k   1
  dispersion correction nod   no dispersion correction  
    dis   dispersion correction  
  scale factor for R-map rsc k   100

[a] m=1, 2, 3, 4, 5 or 6 for analysis of the weighting schemes: unit weight, \(1/\sigma ^{2}\), LSWT, LSW1, LSW2 or LSW3.

normal [a] 1 weighting scheme number ( 0 to 9 )  
  2 mnemonic name of coefficients ( a to I )  
  3 coefficient of the normal weighting function 0
  4-5 same as 2 and 3  

[a] Be careful. Some values of the coefficients cannot be zero during the weight estimation. Read the REGWT section in the Reference Manual first.

regina Option Code Arg   Def
  analysis map mode indi   individual reflection mode  
    grid   grid point mode  
  power of the weight [a] pow n   2
  freedom factor of weight fac m   1
  var.-covariance correction avc   apply  
    noavc   do no apply  
  grid weight ngw   do not apply  
    apw   apply  

[a] The highest power term in the weight function must be >= 0 and < 3.

maxhkl 1-3 max |h|, |k|, |l|used in the weighting process from bdf
  4-5 min and max values of \(sin \theta /\lambda \) from bdf

archiv 1- ID numbers [a]of bdf items to be added/deleted from logical record lrrefl:  

[a] The only items which can be added or deleted are LSW1(n901), LSW2(n902) and LSW3(n903), where n is the data set number. archiv here is different from the one used in other programs. The previous weights located at LSWT, for instance, will be saved at location LSW1 if n901 is present in the archiv line. When -n901 is specified, the weight at LSW1 will be deleted from logical record lrrefl: in the bdf. In both cases the old weight at LSWT(n900) will be replaced by the newly calculated weight.

fgrid [a] 1- summation grid points along \(F_{{\rm rel}}\) axis  

[a] More than one line of grid points for \(F_{{\rm rel}}\) is allowed. The maximum value for a grid point for \(F_{{\rm rel}}\) is 9999 and the value of the grid points must be in ascending order. If this line is used, at least one grid point must be given.

sgrid [a] 1- summation grid points along the \(sin \theta /\lambda \) axis  

[a] More than one line of grid points for s is allowed. The maximum value for a grid point for s is 2.00 and the value of the grid points must be in ascending order. If this line is used, at least one grid point must be given.


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