Example

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Example

In this example, all transformations needed for the nonbonded interactions are also needed for structure factor calculations; hence there are no NCSRelation statements.

 
ncs strict                  {*Invoke strict non-crystallographic symmetry.*}

    skew
      matrix=( .7956571  -.5963627 -.1062134 )
             ( .6057472   .7833304  .1395127 )
             ( .0000000  -.1753427  .9845075 )
      translation=(  22.92660 49.46780   9.72152  )
    end
    xncsrel
       matrix=(-.5  0.  .866025) 
              (0.   1.     0.  ) 
              (-.866025 0. -.5 ) 
       translation=(0. 0. 0.)
    end
    xncsrel
       matrix=(-.5 0. -.866025) 
              (0.  1.       0.)
              (.866025 0.  -.5) 
       translation=(0. 0. 0.)
    end
   ?                                               {* Check the relations.*}
end

Xplor-NIH 2025-03-21