Index

Core dictionary version 3.0.14

_refine_ls.restrained_S_gt

Definition:

   
     Least-squares goodness-of-fit parameter S' for significantly intense
     reflections (satisfying _reflns.threshold_expression) after the final
     cycle of least squares. This parameter explicitly includes the restraints
     applied. The expression for S' is given in _refine_ls.restrained_S_all.
 
        {sum { w [ Y(meas_gt) - Y(calc) ]^2^ }               }^1/2^
        {         + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } }
   S' = { -------------------------------------------------- }
        {            N~ref~ + N~restr~ - N~param~            }
 
           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/square of standard uncertainty (e.s.d.)]
           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