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Calculation of Different Values

values are output separately as single numbers for each classification and separately in intensity shells for each group of spectra. The overall

value is stored in the variable $RNMR.

rfactor.inp

The following example shows a part of the output file, i.e., the calculated calibration factor and the value. The intensities are calculated from the coordinates by the calibration statement, and the optimal calibration factor is printed for each classification separately. The value is printed first for each classification and then for each group broken down in intensity shells.

 RELAx>    calibrate 
 CALIbrate>        quality 0.33  automatic off  reference all  group class 
 CALIbrate>    end 
 RELAX: intensities updated for calibration

             class   N(reference)   N(all)  calibration 
           ---------------------------------------------
             D300              0        23   .5220E+00
           ---------------------------------------------
 RELAx> 
 RELAx>    print threshold -0.1 end      {List all deviations and calculate R.} 
 Class D300: R-factor:    .6594E-01 R.m.s. difference:     .8038E-01
 RELAX: overall R-factor statistics 
           ------------------------------------------------------
             min. int.   max. int.    N   R-factor   r.m.s. diff 
           ------------------------------------------------------
             .2550E+01   .5100E+01    1   .4804E-01   .6302E-01
             .1275E+01   .2550E+01    4   .5346E-01   .8720E-01
             .6375E+00   .1275E+01    4   .4047E-01   .4735E-01
             .3187E+00   .6375E+00    9   .6331E-01   .7320E-01
             .1594E+00   .3187E+00    5   .1292E+00   .1204E+00
             .7969E-01   .1594E+00    4   .5022E-01   .5105E-01
           ------------------------------------------------------
             .0000E+00   .5100E+01   27   .6594E-01   .8038E-01
           ------------------------------------------------------

A local

value can be calculated using the select option in the print statement. The following loop calculates the

value for each residue in the sequence:

 
relaxation
    set echo off message off end
    for $id in id (name ca) loop rfac
        print 
            selection=(byres(id $id)) 
            threshold 9999 
        end
    end loop rfac
    set echo on message on end
end

Different types of local values can be calculated using the atom selection routine. For example, the value for the region around each residue can be calculated with the around option of the atom selection command (see Section 2.15).

Xplor-NIH 2024-09-13