Fixed/Refined Parameters

fix

{occu, xyz, Uiso} [atoms]

Fixes the specified refinement parameter, ie these parameters will not be refined in subsequent refinement cycles.

  • occu: will fix the occupancy
  • xyz: will fix the xyz coordinates
  • Uiso: will fix the whole ADP

Examples:

  • fix occu 0.5: will set and fix the occupancy of the current selection to 0.5
  • fix xyz: will fix the x, y and z co-ordinates of the currently selected atoms, ie not refine them.

 

free

{occu, xyz, Uiso} [atoms]

The opposite of fix - makes the specified parameters for the given atoms refineable. Feeing the occupancy is also available from the context menu.

mode

fixu

Fixes Uiso or ADP for subsequently clicked atoms.

mode

fixxyz

Fixes coordinates for subsequently clicked atoms.

mode

occu occupancy_to_set

Sets atoms occupancy to the povided value for subsequently clicked atoms.

labels -f show currently fixed atomic parameters, labels -f -r show labels for fixed atoms and also the number at which the occupancy of riding atoms is fixed
 

Comments (0)