Index

Core dictionary version 3.3.0

_refine_ls.restrained_S_gt

Definition:

   
    The least-squares goodness-of-fit parameter S' for significantly intense
    reflections (satisfying _reflns.threshold_expression) after the final
    cycle of least-squares refinement. This parameter explicitly includes
    the restraints applied. The expression for S' is given in
    _refine_ls.restrained_S_all.

       {sum { w [ Y(meas) - Y(calc) ]^2^ }               }^1/2^
       {         + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } }
      S' = { -------------------------------------------------- }
       {            N~ref~ + N~restr~ - N~param~            }

          Y(meas)    = 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/square of standard uncertainty]
          P(calc)  = the calculated restraint values
          P(targ)  = the target restraint values
          w~r~     = the restraint weight

          N~ref~   = the number of reflections used in the refinement
                   (see _refine_ls.number_reflns)
          N~restr~ = the number of restraints
                   (see _refine_ls.number_restraints)
          N~param~ = the number of refined parameters
                   (see _refine_ls.number_parameters)

          sum     is taken over the specified reflections
          sum~r~  is taken over the restraints.

Type: Real

Units: none

Category:
refine_ls