ADDREF : Load reflection data

reduce [a] conversion factors
transf [a] transform Miller indices
limits [a] restrictions of reflection data
bdfin reflection items to be input from a bdf
hklin reflection items to be input from hkl lines
hklgen reflection items to be generated
remove reflection items to be excluded from output bdf
hkl reflection data as specified on hklin line
c [b] continuation line

[a] These lines must precede those that follow. Optional control lines MUST be used in listed order

[b] c (continuation) control lines may be used directly after bdfin, hklin, remove, and/or hkl lines to allow more data items to be entered than will fit on one line.

ADDREF [a] Option Code      
  data set number dset n   1
  interpolated form factors [b] noff   do not put ff in refl record  
    ffac   put form factorin refl  
  data for all reflections slist   list data for 10 reflns  
    list n list nreflections all
  Bayesian treatment to I<3 \(\sigma \) I bay   Bayesian estimate if I<3 \(\sigma \) I  
    nobay   do not apply  
  systematically absent hkl rsabs   do not output to bdf  
    sabs   include in output bdf  
    oabs   only put absences in output bdf  
  insertion of max |hkl| smax   set max from input data  
    nmax   preserve as on input bdf  
  save 1/Lp on bdf nolp   do not output to bdf [c]  
    lpin   include in output bdf  
  Friedel related data nofr   do not treat Friedel pairs  
    frie   treat Friedel pairs  

[a] Rejected reflections may be listed by entering the line reset psta 4

[b] See the ADDREF section of the ADDREF program description.

[c] If the nolp option is chosen, 1/Lp will be excluded from the output bdf unless it is copied from input by an explicit or implied bdfin instruction.

reduce 1 desired data conversion nocon no data conversion  
      itof2 intensity to \(F^{2}\)  
      itof intensity to \(F_{{\rm rel}}\)  
      f2tof \(F^{2}_{{\rm rel}}\) to \(F_{{\rm rel}}\)  
      f2toi \(F^{2}_{{\rm rel}}\) to intensity  
      ftof2 \(F_{{\rm rel}}\) to \(F^{2}_{{\rm rel}}\)  
      ftoi \(F_{{\rm rel}}\) to intensity  
  2 1/Lp calculation method [a] rlp1 powder method  
      rlp2 Eulerian cradle geometry and 2 \( \theta \) scan  
      rlp3 diffractometer with perp. monochromator  
      rlp4 diffractometer with equatorial monochromator  
      none set 1/Lp to 1.0 for all reflections  
  3 2 \(\theta \) angle of monochromator [b]   (in degrees) assuming graphite from \( \lambda \)
  4 monochromator perfection factor     0.5
  5 incident beam polarization factor before the monochromator     0.5

[a] For data conversion types itof2 , itof , f2toi , and ftoi , the 1/Lp calculation method is automatically set to rlp2 ; otherwise, it is set to none .

[b] Fields 4 and 5 are only for 1/Lp calculation methods rlp3 and rlp4 .

transf [a] [b] 1-9 transformation matrix \(a_{11}\), \(a_{12}\), \(a_{13}\), \(a_{21}\), \(a_{22}\), \(a_{23}\), \(a_{31}\), \(a_{32}\), \(a_{33}\)  

[a] The transformation is: h'k'l' = hkl* a -matrix

[b] As of 3.7.2 the transf command was modified to reject reflections that transform to fractional indices. This can be used in conjunction with the ADDREF oabs to retain (untransformed) only those reflections which would have been rejected by the transformation. They can then be viewed with GIPfor instance.

limits [a] 1-3 maximum |h|, |k|, |l| output from field 4
  4 maximum sin \(\theta \) / \(\lambda \) 1/ \(\lambda \)
  5 minimum d-spacing allowed 0
  6 maximum reflection type 5
  7 maximum scale group allowed 64
  8 minimum scale group allowed 1
  9 yes generate whole sphere no

[a] The default for each quantity is such that, effectively, no restriction is made. If the nmax option has been specified in the ADDREF line, the limits line quantities will be ignored.

bdfin Option Code Arg   Def
  input archive bdf file ext read bdf with extension ext aan
  lrrefl: archive items [a] hkl   Miller indices  
    frel   \(F_{{\rm rel}}\)  
    afrl   phased \(F_{{\rm rel}}\) with -ive sign [b]  
    sigf   \(\sigma \) \(F_{{\rm rel}}\)  
    fcal   calculated F  
    acal   calculated A  
    bcal   calculated B  
    irel   relative intensity  
    sigi   \(\sigma \) \(I_{{\rm rel}}\)  
    f2rl   \(F^{2}_{{\rm rel}}\)  
    sgf2   \(\sigma \) \(F^{2}_{{\rm rel}}\)  
    rcod   reflection code (rcode)  
    scgp   scale group  
    extf   extinction factor  
    eval   E value  
    absf   absorption correction factor  
    tbar   mean beam path length  
    pcyc   phase in cycles  
    pdeg   phase in degrees  
    rlp   1/Lp or 1/L for neutrons  
    wgt1   least squares weight 1  
    wgt2   least squares weight 2  
    wgt3   least squares weight 3  
    ifri   intensity of Friedel mate  
    sfri   \(\sigma \) I of Friedel mate  
    f2fr   \(F^{2}_{{\rm rel}}\) of Friedel mate  
    sf2f   \(\sigma \) \(F^{2}_{{\rm rel}}\) ofFriedel mate  
    ffri   \(F_{{\rm rel}}\) of Friedel mate  
    sffr   \(\sigma \) \(F_{{\rm rel}}\) of Friedel mate  
    rcdf   rcode of Friedel mate  
    scgf   scale group of Friedel mate  
    all   all items from logical record lrrefl: [c]  

[a] ID numbers may also be used to specify items to be input. These are listed in the Archivesection of the Reference Manual. Also see ADDREF .

[b] Wien2k calculates Frel values for centrosymmetric lattices which may be iether positive or negative depending on the phase. This option takes the absolute value and stores the associated phase as a lrrefl: n631 phase item, to be picked up by FOURR as pset 1 .

[c] The option all will cause all items from logical record lrrefl: of this bdf to be read from the file, except sin \(\theta \) / \(\lambda \), epsilon, multiplicity, 1/Lp and form factors, which are calculated later in the program. This option may be used only on the bdfin line.

hklin [a] Option Code Arg   Def
  input item specification for hkl lines     same options as bdfin line  
  skip a field on the hkl lines skip      

[a] Data on an hkl line must be in the same order as the corresponding fields on the hklin line, and likewise for c (continuation) lines.

hklgen [a] Option Code Arg   Def
  items written to output archive bdf     same options as bdfin line  

[a] Options must include hkl and either frel , f2rl or irel .

remove Option Code Arg   Def
  items on hklin line that should not be placed on the bdf     same options as bdfin line  

hkl [a] 1- data corresponding to each item, in order, on the hklin line  

[a] Exception: h, k, and l each take three fields on the hkl line, but are specified using the one mnemonic hkl on the hklin line. The use of continuation, c, lines with hkl and hklin input lines is allowed but there must be a one-to-one correspondence between the data on the hklin-c pair and the hkl-c pairs.


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