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Parameter Dependences

For complex input files it can be difficult to track which prms feed into individual objects. For example in a distortion mode or rigid body refinement what feeds into e.g. the x coordinate of a given site. The command below helps. N.B. it may soon change its name to “out_dependences_for”.

    out_dependents_for $user_string  $object_name

The idea is to tag objects and to then output independent parameters associated with the tagged object. For example, in a rigid body:

    rigid
          point_for_site Zr_1 ua = Zr_1_x; ub = Zr_1_y; uc = Zr_1_z;
          point_for_site O1_1 ua = O1_1_x; ub = O1_1_y; uc = O1_1_z;
          point_for_site O1_2 ua = O1_2_x; ub = O1_2_y; uc = O1_2_z;
          point_for_site O1_3 ua = O1_3_x; ub = O1_3_y; uc = O1_3_z;
          Rotate_about_points( =Zr_1_angdeg;, Zr_1, Q_Zr_1)
          out_dependents_for tag_1 rigid

we get in the standard output (i.e. the fit window) a list of independent refined parameters associated with the rigid body; ie.

out_dependents_for tag_1 rigid

     Object name followed by prm name
            prm_10   a4
            prm_10   a5
            prm_10   a6
            prm_10   bnr1
            prm_10   bnr2
            prm_10   bnr3
            prm_10   r3
            prm_10   r2
            prm_10   r1

Note, the object tagged in this case is the rigid body defined just before out_dependents_for.

There are many $object_name’s that are valid. Basically all parameters can be tagged, e.g.

          x, y, z, occ, beq, u11, u22, u33, u12, u13m u23, a, b, c, al, be, ga, etc…

In addition the following non-parameters can be tagged:

          site, rigid, sites_restrain, lat_prms, gauss_conv,  lor_conv,  all_scale_pks, th2_offset_eqn

out_dependents_for works for ‘prm’ and ‘local’. Thus, if we had:

          prm  O1_3_dy     = +  0.02473*a4 +  0.01749*a5 -  0.03029*a6;:  0.58861`
          out_dependents_for O1_3_dy prm

Then the output would be:

      out_dependents_for O1_3_dy prm
      Object name followed by prm name
              prm_10   a4
              prm_10   a5
              prm_10   a6

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