Index

Core dictionary version 3.0.14

_refine_ls.goodness_of_fit_gt

Name:
_refine_ls.goodness_of_fit_gt

Aliases:
_refine_ls_goodness_of_fit_gt
_refine_ls_goodness_of_fit_obs
_refine.ls_goodness_of_fit_obs
_refine.ls_goodness_of_fit_gt

Definition:

   
     Least-squares goodness-of-fit parameter S for significantly
     intense reflections, (i.e. 'observed' reflections with values
     greater-than the threshold set in _reflns.threshold_expression),
     after the final cycle. Ideally, account should be taken of
     parameters restrained in the least-squares refinement.
 
          {  sum { w [ Y(meas_gt) - Y(calc) ]^2^ }  }^1/2^
      S = { --------------------------------------- }
          {           Nref - Nparam                 }
 
      Y(meas_gt)  = the 'observed' coefficients
                (see _refine_ls.structure_factor_coef)
      Y(calc)     = the calculated coefficients
                (see _refine_ls.structure_factor_coef)
      w       = the least-squares reflection weight
                [1/(u^2^)]
      u       = standard uncertainty
      Nref   = the number of reflections used in the refinement
      Nparam = the number of refined parameters
      and the sum is taken over the specified reflections

Type: Real

Units: none

The permitted range is 0.0 → infinity

Category:
refine_ls