3.10. BUNYIP: Search for Additional Symmetry

radiiset radius for atom types
assumeassume atom types correct
searchlimit search to symmetry type
complxdefine moleculat cluster
removedefine atom label or atom type not to beincluded in search
alignatom labels to be forced to be on the symmetryelement

BUNYIPOptionCodeArg Def
 coordinates used in search clust  cluster coordinates 
   input  use input coordinates 
 print the midpoint table midpt    
 set search tolerance tolc f  0.5A
 allow n sites outside tolerance allow n  0
 co-linearity/centricity threshold close t  0.25A
 quick search fast n n atom matches10

radii1atom-type code 
 2atomic radius 
 3-repeat as above 

assume1-atom types assumed correct in symm searchall except H

search OptionCode  
  limit search to   
    centre inversion centre 
    axis rotor or screw 
    plane mirror or glide 

complx1-2pairs of atom labels of sites connecting a molecular complex 
 3-atom label pairs for additional clusters 

remove1-atom label, or atom-type code of atoms excluded from the search 

align1-labels of sites forced to exist on a symmetry element (e.g. site on the mirror plane)