Correlation and Covariance Spreadsheet

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5. View Quest Fragment

The thumbnail diagram of the Quest search fragment located in the spreadsheet window can be expanded and viewed in more detail by either clicking on the diagram, or by selecting View Quest Fragment (as described in Section 1). Both of these actions will start the Fragment View window provided that a .FGD file is present for that particular problem name (.FGD = fragment definition file). There are a variety of features present in the Fragment View window and these are described in more detail below.

5.1 Parameter Summary

All of the parameters appear in a scrolling list to the right of the window.

One of the parameters is highlighted. Generally the highlighted parameter will be the first one in the list (NFRAG). However, if parameters were already selected in the spreadsheet, then one of these will be highlighted in the parameter list. The highlighted parameter in this case is the one which was selected last in the spreadsheet.

Parameters can be selected from the list by clicking on them. This action will display the information pertinent to that particular parameter. Highlighting parameters in the parameter list does not affect which are the selected parameters in the spreadsheet.

Beneath the scrolling list of parameters a summary of statistics for the currently highlighted parameter is given.

No.
the parameter number.

Name
the parameter name as defined in Quest3D or as re-defined in Vista 2.0.

Type
the type of parameter. String, Integer, Real, Distance, Angle, Transform etc.

Minimum
this is the minimum value of the parameter across the whole data-set. This includes any suppressed entries.

Maximum
this is the maximum value of the parameter across the whole data-set. This includes any suppressed entries.

Range
essentially the minimum-maximum range. In the case of circular statistics though there is a different interpretation.

Mean
linear or circular mean.

Mean S.D.
mean standard deviation.

Sample S.D.
sample standard deviation.

Rbar
specific to circular statistics.

If the parameter distribution is described by circular statistics there will be a footnote in red. See section 8 for details.

5.2 Fragment Display

There are three display modes for fragment rendering. The display mode can be changed using the check boxes found next to the display mode names in the bottom left of this window.

Atom Numbering
labels the atoms of the Quest fragment using the numbering scheme present in the fragment definition file.

Parameter Highlight
will colour in pink the atoms (and bonds) involved in the parameter definition, if the parameter is a distance, angle or torsion angle. Only one parameter can be viewed in this fashion at any one time.

Colour Code Atoms
toggles colouring by element of the atoms in the fragment, with special groups coloured in pink. When disabled all atoms and groups will appear in white

5.3 Miscellaneous

Help
Launches the Help window. See section 7 for more details.

Refresh
refreshes the current window.


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Postscript Editor part 1 .