GENEV : Normalized structure factors (E values)

frag [a] fragment definition line
grid [b] specify cell grid intervals
site [a] [c] atom coordinates as cell fractions
siteg [a] [c] atom coordinates as cell grid
sitea [a] [c] atom coordinates as orthogonal Angstrom units
indexk hkl index rescaling parameters

[a] Optional, but a frag line must precede each group of site, siteg, sitea lines.

[b] Optional, but a grid line must precede the first siteg line if entered.

[c] Only one method of supplying atom coordinates may be used.

GENEV Option Code Arg   Def
  max sin \(\theta \) / \( \lambda \) used smax s sin \(\theta \) / \(\lambda \) < s bdf value or 2.
  output |E|'s to bdf eout   yes  
    enot   no (only scale & U output)  
  bdf Frel scale bscl   extract & apply as pre-scale  
    nscl   do not apply bdf scales  
  list estimated |E|'s list e yes if |E|>e  
    nlis   no  
  fill missing weak data fill   yes  
  Bayesian to weak data baye   apply  
  use profile not linear prof   calculate E2 with Debye profile  
  fix overall U fixu u fix U - do not calculate  
  fix linear scale fixk k fix Frel scale - do not calculate  
  define inflexion points din1 p set \(sin^{2}\) \(\theta \) / \(\lambda \) \(^{2} \) for inflex 1 0.15
    din2 q set \(sin^{2}\) \(\theta \) / \(\lambda \) \(^{2} \) for inflex 2 0.26
  bdf expectation values bexp   extract from bdf  
    nexp   estimate new values  
  data set number dset n   1

frag 1 fragment type indicator      
    type 1 random atom fragment wilson    
    type 2 random group fragment [a] random    
    type 3 oriented group fragment orient    
    type 4 positioned group fragment positn    
  2 source of atomic coordinates   from site lines  
      bdf extract from binary data file  
  3 fragment multiplicity in asymmetric unit     1
  4-6 x, y, z fractional coordinates of type4 fragment origin     0

[a] If the random option is used, only sitea lines are allowed.

grid 1-3 a, b, c axis grid divisions  

site 1 atom label  
  2-4 x, y, z fractional coordinates  
  5 isotropic U (not used)  
  6 population parameter 1

siteg   The siteg line is the same format as the site line except for grid coordinates.  

sitea   The sitea line is the same as the site line except for Cartesian coordinates.  

indexk [a] 1 h product p (condition 1)  
  2 k product q (condition 1)  
  3 l product r (condition 1)  
  4 modulus m (condition 1)  
  5 residual n (condition 1)  
  6-10 same format as fields 1-5 for condition 2  
  11-15 same format as fields 1-5 for condition 3  
  16 \(F_{{\rm rel}}\) scale applied to defined hkl group to put \(E^{2}\) =1

[a] Conditions 1, 2, and 3 are satisfied if (p.h+q.k+r.l)mod m=n, for fields 1-5, 6-10, and 11-15 respectively. The indexk is for one index scale group. A single blank (i.e. all fields void) in the indexk line is interpreted as conditions for the 8 general hkl even-odd parity groups.


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