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FORMAT OF THE SUMMARY FILE

A formatted summary table file is produced on EXITing froma QUEST3D search.

In fact, if, on EXITing, you are still in interactive mode then you will be prompted:

Do you want a summary table of parameters (Y/N)?

The table summarises the values of all parameters from all crystal fragments successfully located in the QUEST3D search. Some summary statistics are also listed for each parameter.

The file has a fixed-length 80-column format which, it is believed, provides a compact listing suitable for visual inspection.

The summary file has not been designed as an interface to spreadsheet software.

The example below illustrates a summary file produced from a search involving one torsion angle, three bond lengths and the R-factor (the latter specified from *MASK). The search was run with STOP-LIMIT set to 15.

NFRAG   REFCOD       TAU   D1-D2   D1-D3   D2-D3   *RFAC
     1  ACMEPT  -176.205   1.522   1.529   1.416   0.050
     2  ACMEPT   176.188   1.528   1.530   1.416   0.050
     3  ACMEPT10-176.205   1.522   1.529   1.416   0.050
     4  ACMEPT10 176.188   1.528   1.530   1.416   0.050
     5  ACOHKT   -75.168   1.497   1.525   1.524   0.052
     6  ACOHKT    21.613   1.525   1.524   1.497   0.052
     7  AIMCTY  -146.695   1.497   1.517   1.512   0.048
     8  ALCHRB10 -20.191   1.462   1.384   1.551   0.089
     9  ARITOL   150.295   1.506   1.535   1.500   0.055
    10  BARTUS10 -10.475   1.516   1.536   1.477   0.065
    11  BAXDIN     6.753   1.530   1.782   1.483   0.037
    12  BAXDIN   109.516   1.483   1.782   1.530   0.037
    13  BAXTID    19.962   1.542   1.531   1.519   0.040
    14  BAXTOJ    15.100   1.534   1.545   1.528   0.042
    15  BAZLET   120.111   1.499   1.521   1.492   0.053
    16  BEJVUH    -0.425   1.525   1.493   1.478   0.047
    17  BEJVUH    -5.867   1.525   1.478   1.493   0.047
    18  BEKDAW     5.910   1.558   1.505   1.524   0.054
    19  BEPTIZ    11.226   1.519   1.516   1.467   0.060
    20  BEVFEN10 154.512   1.517   1.538   1.498   0.035
        Nobs          20      20      20      20      20
        Mean      17.807   1.517   1.542   1.487   0.051
        SDSample 107.543   0.021   0.089   0.042   0.012
        SDMean    24.047   0.005   0.020   0.009   0.003
        Minimum -176.205   1.462   1.384   1.416   0.035
        Maximum  176.188   1.558   1.782   1.551   0.089


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