Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category REFINE_FUNCT_MINIMIZED

Name:
'refine_funct_minimized'

Description:

   Data items in the REFINE_FUNCT_MINIMIZED category record
   details about the individual terms of the function minimized
   during refinement.

Example:

Example 1 - based on RESTRAIN refinement for the CCP4 test data set toxd. 
 
    loop_
    _refine_funct_minimized.type
    _refine_funct_minimized.number_terms
    _refine_funct_minimized.residual
    'sum(W*Delta(Amplitude)^2'               3009      1621.3
    'sum(W*Delta(Plane+Rigid)^2'               85       56.68
    'sum(W*Delta(Distance)^2'                1219      163.59
    'sum(W*Delta(U-tempfactors)^2'           1192      69.338


Category groups:
    inclusive_group
    refine_group
Category key:
    _refine_funct_minimized.type

Mandatory category: no


International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

First online edition (2006)

Edited by S. R. Hall and B. McMahon

An essential guide and reference to CIF for programmers, data managers handling crystal-structure information and practising crystallographers.