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Item _refine.ls_goodness_of_fit_all
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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. See also
the definition of _refine.ls_restrained_S_all.
( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
S = ( ---------------------------- )
( N~ref~ - N~param~ )
Y~obs~ = 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/(e.s.d. squared)]
N~ref~ = the number of reflections used in the refinement
N~param~ = the number of refined parameters
sum is taken over the specified reflections
Category
refine
Mandatory Code
no
Data Type Code
float
Enumeration Range
Minimum Value |
Maximum Value |
0.0 |
n.a. |
0.0 |
0.0 |
Alias Names
Alias Name |
Dictionary |
Version |
_refine_ls_goodness_of_fit_all |
cif_core.dic |
2.0.1 |
Related Items
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Resource Collaboratory for Structural Bioinformatics
Rutgers University, Department of Chemistry
New Brunswick, New Jersey
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