FOURR : Fourier maps

scale \(F_{{\rm rel}}\) scale factors
maxhkl max and min h, k, l and sin \(\theta \) / \(\lambda \)
fzero non-default \(F_{ 000}\) coefficient
print print control parameters
map Fourier map output
grid axial divisions of Fourier map
layout presentation of Fourier map
coeff special summation coefficients

FOURR Option Code Arg     Def
  Map type     coeff. phase symm
  \(\Delta \) F fdif   \(\Delta \) F A&B, \(\phi \) full
  Patterson patt   \(F^{2}\) none Laue
  E-Patt. epat   E*F none Laue
  Vector vect   \(E^{2}\) -1 none Laue
  Emap emap   E x \(\phi \) n full
  \(F_{{\rm obs}}\) fobs   \(kF_{{\rm rel}}\) A&B, \(\phi \) full
  \(F_{{\rm cal}}\) fcal   \(F_{{\rm cal}}\) A&B, \(\phi \) full
  Sim \(F_{{\rm obs}}\) wfob   \(wkF_{{\rm rel}}\) A&B, \(\phi \) full
  Sim \(\Delta \) F wdif   w \(\Delta \) F A&B, \(\phi \) full
  elect. potential pdif   \(\Delta \) F/|S| \(^{2} \) A&B, \(\phi \) full
  elect. field edif   \(\Delta \) \(FS_{i}\) /|S| \(^{2} \) A&B, \(\phi \) full
  elect. gradient gdif   \(\Delta \) F( \(S_{i}S_{j}\) /|S| \(^{2} \) -1/3) A&B, \(\phi \) full
  Fourier symmetry gsym   general space group symmetry [a]    
    laue   Laue symmetry    
  map volume asym   asymmetric unit    
    full   full unit cell (default for E-Patt.)    
  rejection criteria r1 n reject rcode1 hkl if n \(F_{{\rm obs}}\) > \(F_{{\rm cal}}\)    
    r2 n reject [b]rcode2 hkl if n \(F_{{\rm obs}}\) > \(F_{{\rm cal}}\)    
    rf n reject if \(F_{{\rm obs}}\) > n    
    rs n reject if n \(\sigma \) \(F_{{\rm obs}}\) > \(F_{{\rm obs}}\)    
  summation method blsum   Beevers-Lipson [c]    
    ffsum   Fast-Fourier with BL first sum    
  output map file [d] file   output map to mapfile    
    nofile   suppress output on map    
  print map nprint   do not print map    
    print   print map    
  E definition e1   E-value 1 from bdf    
    e2   E-value 2 from bdf    
  E map phase set pset n use \(\phi \) n from bdf 1  
  data set number dset n use hkl dataset n 1  
  list atom coords ne   print atoms in theasym. unit    
    pe   print atoms in map limits    
    nw   print no atom coordinates    

[a] The default is determined by the map. If a coeff line is entered this symmetry must be defined explicitly.

[b] If n is omitted, all rcode2 reflections are rejected.

[c] Must be used for pdif , edif and gdif maps.

[d] No archive file is generated by FOURR unless a difference map is generated.

scale 1 \(F_{{\rm rel}}\) scale factor from bdf or 1
  2 scale group number 1

maxhkl 1-3 max |h|, |k|, |l|for accepted coefficient  
  4 min sin \(\theta \) / \(\lambda \) for acceptedcoefficient 0
  5 max sin \(\theta \) / \(\lambda \) for acceptedcoefficient 2

fzero [a] 1 forced value of (0, 0, 0) coefficient in Fourier 0

[a] Do not enter an fzero line if automatic assignment is required.

print 1 map print-out format code      
    base-10 integers normal    
    base-36 (0-9A-Z) code packed    
    shade character in intervals defined in field 5 shaded    
  2 density scale for map print-out [a]   PATT, EPAT, VECT 1
        EMAP, FOBS, FCAL 10
        FDIF 100
  3 upper-bound for print suppression (HI)     10
  4 lower-bound for print suppression (LO)     -9999,
        for FDIF -10
  5 density interval for shaded format output     10
  6 calculate density scale so first-point density is this value     no
  7 explicit page layout - print columns per map point [b]     4
  8 explicit page layout - print lines per map point [b]     2
  9 printer lines per inch     default
  10 printer columns per inch     default
  11 print character for rejected density [c]LO < d < HI     (.)

[a] Scaling of printed densities does not affect the values output to the mapfile.

[b] If a non-default choice for either field 7 or 8 is desired, both fields must be specified. For field 7 the equation is (lines/point)*(col/inch)/(lines/inch). For field 8 the equation is (col/point)*(lines/inch)/(col/inch). The packed and shaded printout is one-col/one-line per map point. packed output rejects negative densities.

[c] Enter the character bounded by = (e.g. =+= for + character). HI and LO values of 1 and -1 cause all points to be printed. A map will be printed if the print line is present, even if the nprint option from the FOURR line is in effect.

map [a] 1 layer-to-layer axis of map     longest axis
    layer down a, b, or c axis a b c    
    projection down a, b, or c axis pa pb pc    
  2-4 lower bound of map in fractions of a, b, c     automatic
  5-7 upper bound of map in fractions of a, b, c     automatic
  8 automatic map definition (points per Angstrom)     4

[a] The map line should not be used if the layout line is entered, and vice versa.

grid 1-3 map point divisions along axes a, b, c automatic

layout 1-3 map orientation codes for the axes a, b, c     automatic
    axis as page-to-page direction [a] layer    
    axis as down page direction down    
    axis as across page direction across    
    specifies axis as for projection Fourier project    
  4-6 number of map grid points along axes a, b, c     grid or auto [b]
  7-9 first grid point of map along axes a, b, c     auto
  10-12 grid increment of map along axes a, b, c     1

[a] Either layer or project may be used but not both.

[b] Layout parameters define explicitly the calculated map in terms of grid points. The map output to the mapfile will have these dimensions. The actual number of points output in each direction is defined by the width of the map (fields 4-6) divided by the grid increment (fields 10-12). For printing purposes, however, the grid across the page may be adjusted in order that the requested span will fit the output device.

coeff [a] 1 logical record lrrefl: ID no. for factor1, or constant scale1  
  2 logical record lrrefl: ID no. for factor2, or constant scale2  
  3 logical record lrrefl: ID no. for group number of scale3  
  4 logical record lrrefl: ID no. for factor4, or constant scale4  
  5 logical record lrrefl: ID no. for factor5, or constant scale5  
  6 logical record lrrefl: ID no. for group number of scale6  
  7 logical record lrrefl: ID no. for real component of structure factor  
  8 logical record lrrefl: ID no. for imaginary comp. of structure factor  
  9 logical record lrrefl: ID no. for structure factor phase in cycles  

[a] ALL values must be entered. Constants are entered as negative values. Enter -1 for unused fields 1, 2, 3, 4, 5, or 6. Enter 0 for unused fields 7, 8, or 9. ID numbers must include the dataset bias (n*1000).


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