Data Item _refine.ls_goodness_of_fit_all

General

Item name
_refine.ls_goodness_of_fit_all
Category name
refine
Attribute name
ls_goodness_of_fit_all
Required in PDB entries
no
Used in current PDB entries
Yes, in about 0.000 % of entries

Item Description

The least-squares goodness-of-fit parameter S for all data after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least-squares refinement. See also the definition of _refine.ls_restrained_S_all. ( sum|w |Yobs - Ycalc|2| )1/2 S = ( ---------------------------- ) ( Nref - Nparam ) Yobs = the observed coefficients (see _refine.ls_structure_factor_coef) Ycalc = the calculated coefficients (see _refine.ls_structure_factor_coef) w = the least-squares reflection weight [1/(e.s.d. squared)] Nref = the number of reflections used in the refinement Nparam = the number of refined parameters sum is taken over the specified reflections

Data Type

Data type code
float
Data type detail
float item types are the subset of numbers that are the floating numbers.
Primitive data type code
numb
Regular expression
-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?

Allowed Boundary Conditions

Minimum Value Maximum Value
0.0

+∞

Aliases

Alias Item Name Dictionary Name Dictionary Version
_refine_ls_goodness_of_fit_all cif_core.dic 2.0.1