GENSIN : Generate triplets and quartets

trip control generation of triplet invariants
quar control generation of quartet invariants
gener specify generator reflections
psical use bdf \(\phi \) (h) and \(F_{{\rm cal}}\) values to calculate \(\psi \)
print control listing of invariant information
change modify reflection data from the input bdf

GENSIN Option Code Arg   Def
  apply qpsi values qpsi   include fragment \( \psi \) estimate  
    nqpi   exclude fragment \( \psi \) estimate  
  attenuate large |E|'s atte   attenuate |E|'s > 3.5  
    natt   do not attenuate large |E|'s  
  max sin \(\theta \) / \(\lambda \) of |E|'s smax s restrict data sphere from bdf
  type of E applied etyp n type 1 or 2 from bdf 1
  dataset number dset n   1

trip 1 control generation of triplet invariants      
    do generate triplets yes    
    do not generate triplets no    
  2 min A value of generated triplet     1.0
        or calculated based on E=1.5 (centro); E=1.8(noncentro)  
  3 max unique triplets generated     auto
  4 max triplets per generator     500

quar 1 control generation of quartet invariants      
    do generate quartets yes    
    do not generate quartets no    
  2 minimum B value of generated quartet     1
        or calculated assuming E=1.8 (centro); E=2.2(noncentro)  
  3 maximum unique quartets to be generated     auto
  4 maximum quartets per generator     500
  5 permitted cross-vectors for quartets      
    all cross-vectors must be inside data sphere insxv    
    all cross-vectors are permitted allxv    
    one or more cross-vectors outside data sphere outxv    
    ignore cross-vectors and include all quartets notxv    
  6 minimum single cross-vector |E| accepted     0
  7 maximum single cross-vector |E| accepted     100
  8 low cross-vector sum limit (max for negative quartets)     2.5
  9 high cross-vector sum limit (min for positive quartets)     4

gener 1 minimum |E|eligible as generator auto
  2 number of generator reflections (max 10,000) auto
  3 minimum sin \(\theta \) / \(\lambda \) eligible as generator 0
  4 maximum sin \(\theta \) / \(\lambda \) eligible as generator 2
  5 minimum |E|-to- \(\sigma \) |E|ratio eligible as generator 1
  6 maximum number of \(\psi \) (0) reflections allowed auto

psical 1 select reflections used in structure invariant generation      
    select generators from hkl with input \( \phi \) values refine    
    allow all reflections to be generators extend    
  2 bdf ID number of \(\phi \) used to estimate \(\psi \) of invariant     n750
  3 bdf ID number of \(F_{{\rm cal}}\) used to estimate A and B     n751

print [a] 1 print invariant summary for N generators for all
  2 first generator number of detailed listing 0
  3 last generator number of detailed listing 0
  4 maximum generator number listed in invariant blocks 100
  5 minimum A or B listed in invariant blocks 0

[a] A detailed listing of invariants for each generator in the range defined by fields 2 and 3. Only invariants where all reflections satisfy the constraints defined by fields 4 and 5 are listed. See example in the GENSIN .

change [a] 1-3 h, k, l of reflection to be changed  
  4 |E| value to replace value on input bdf not replaced
  5 \(\sigma \) |E| to replace value on input bdf not replaced

[a] The change line is entered in the order of hkl on input bdf.


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