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rigid_body_-_matching_to_a_known_fragment [2017/08/28 04:09]
alancoelho created
rigid_body_-_matching_to_a_known_fragment [2020/07/16 11:29] (current)
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  --- //​[[alan.coelho@bigpond.com|Alan Coelho]] 2017/08/28 04:08//  --- //​[[alan.coelho@bigpond.com|Alan Coelho]] 2017/08/28 04:08//
  
 +The following example runs stand-alone;​ ie. no data files necessary. The rotation and translation coordinates are determined in one refinement Cycle.
 +
 +Atoms types given for occupancy is for display purposes.  ​
 +
 +<​code>​
 /* /*
    Rigid Body - Matching to a known fragment    Rigid Body - Matching to a known fragment
    ​Determining rotation and translation parameters for a known fragment    ​Determining rotation and translation parameters for a known fragment
    The known-fragment is in fractional coordinates.    The known-fragment is in fractional coordinates.
-   Doing the same for a fragment in cartezian ​coordinates is trivial from here.+   Doing the same for a fragment in Cartesian ​coordinates is possible by changing the lattice angles to 90 degrees and adjusting the lattice parameter lengths.
 */ */
  
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       Distance_Restrain(O5 wO5, 0,0,0,1)       Distance_Restrain(O5 wO5, 0,0,0,1)
       Distance_Restrain(O6 wO6, 0,0,0,1)       Distance_Restrain(O6 wO6, 0,0,0,1)
 +</​code>​
 +
 +The following should be seen from the GUI after running the above:
 +
 +{{::​rigid-match.jpg}} ​
  

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