3.5. ADDREF: Load reflection data

reduce [a]conversion factors
transf[a]transform Miller indices
limits[a]restrictions of reflection data
bdfinreflection items to be input from a bdf
hklinreflection items to be input from hkl lines
hklgenreflection items to be generated
removereflection items to be excluded from output bdf
hklreflection 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]OptionCode   
 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 nreflectionsall
 Bayesian treatment to I<3I bay  Bayesian estimate if I<3I 
   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.

reduce1desired data conversion nocon no data conversion 
    itof2 intensity to F2 
    itof intensity to Frel 
    f2tof F2rel to Frel 
    f2toi F2rel to intensity 
    ftof2 Frel to F2rel 
    ftoi Frel to intensity 
 21/Lp calculation method [a] rlp1 powder method 
    rlp2 Eulerian cradle geometry and 2 scan 
    rlp3 diffractometer with perp. monochromator 
    rlp4 diffractometer with equatorial monochromator 
    none set 1/Lp to 1.0 for all reflections 
 32 angle of monochromator [b] (in degrees) assuming graphitefrom
 4monochromator perfection factor  0.5
 5incident 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]1-9transformation matrix a11,a12, a13, a21, a22, a23,a31, a32, a33 
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 GIP for instance.

limits[a]1-3maximum |h|, |k|, |l| outputfrom field 4
 4maximum sin/1/
 5minimum d-spacing allowed0
 6maximum reflection type5
 7maximum scale group allowed64
 8minimum scale group allowed1
 9 yes generate whole sphereno
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.

bdfinOptionCodeArg Def
 input archive bdf file ext read bdf with extension ext aan
 lrrefl: archive items [a] hkl  Miller indices 
   frel  Frel 
   sigf  Frel 
   fcal  calculated F 
   acal  calculated A 
   bcal  calculated B 
   irel  relative intensity 
   sigi  Irel 
   f2rl  F2rel 
   sgf2  F2rel 
   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   I of Friedel mate 
   f2fr  F2rel of Friedel mate 
   sf2f   F2rel ofFriedel mate 
   ffri  Frel of Friedel mate 
   sffr   Frel of Friedel mate 
   rcdf  rcode of Friedel mate 
   scgf  scale group of Friedel mate 
   all  all items from logical recordlrrefl: [b] 
a. ID numbers may also be used to specify items to be input. These are listed in the Archive section of the Reference Manual. Also see ADDREF.
b. The option all will cause all items from logical record lrrefl: of this bdf to be read from the file, except sin/, 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]OptionCodeArg 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]OptionCodeArg Def
 items written to output archive bdf   same options as bdfin line 
a. Options must include hkl and either frel , f2rl or irel .

removeOptionCodeArg 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 hklinline 
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.