Changeset 635

Dec 4, 2009 5:09:28 PM (13 years ago)

# on 2002/07/31 00:33:41, toby did:
document CIFselect

1 edited


  • trunk/doc/gsas2cif.html

    • Property rcs:date changed from 2002/07/18 19:59:42 to 2002/07/31 00:33:41
    • Property rcs:lines changed from +14 -10 to +73 -11
    • Property rcs:rev changed from 1.2 to 1.3
    r610 r635  
    226226flag is manually, with a text editing program, such as wordpad or emacs.
    227227An EXPGUI program,
    228 <a href="#cifselect">CIFSelect</A>, is planned for this chore.
     228<a href="#cifselect">CIFSelect</A>, is available for this chore.
    230230When DISAGL is first run, this flag character is set to N (do not publish)
    360360<a name="cifselect">
    361 <H3>The CIFSelect program</H3>
     361<H3>The CIFSelect utility</H3>
    364 This EXPGUI program is planned to display the distances and angles generated
    365 within DISAGL and to allow the publication flag to be changed.
     364The CIFselect utility is available within EXPGUI
     365to view interatomic distances and
     366angles generated by DISAGL and to set the CIF publication flags for these
     367values. CIFselect is accessed in EXPGUI from the "CIF Export" submenu
     368of the "Import/Export" menu. CIFselect opens two windows, one for controlling
     369the program and one to display the distances.
     371<img src="cifsel1.gif" alt="View of CIFselect window" align="right">
     372The control window is shown to the right. The buttons on this window are
     373described below.
     374<BR clear=all>
     376<P><DT><B>Select Phase</B><DD>
     377This provides a list of phases.
     378<P><DT><B>Select Atom</B><DD>
     379This provides a list of atoms for the current phase.
     380<P><DT><B>Response to Mouse Click</B><DD>
     381When the mouse is clicked on a distance or angle (see below),
     382the publication flag for the may be changed. The effect is dictated by
     383the mode selected here. In "<B>Toggle</B>" mode the publication flag
     384is set to the opposite of the previous value. In "<B>Set</B>" mode,
     385the publication flag will be set to "Y" (publish), regardless of the
     386previous state of the flag.
     387In "<B>Clear</B>" mode,
     388the publication flag will be set to "N" (do not publish), regardless of the
     389previous state of the flag.
     390<P><DT><B>Distance selection: select matching angles?</B><DD>
     391When this option is set to Yes, the publication flag will be set to "Yes" for
     392all angles where both the publication flags for the distances are also set
     393to "Yes". This is illustrated in the window shown below.
     394Note that the distance AL3-O6_a is set to be not published. The five angles
     395that involve atom O6_a were automatically set to be not published.
     396If this option is set to Yes, turning
     397on the publication flag for distance AL3-O6_a would cause the publication
     398flag to be set on as well. If this option is set to "No", angle flags
     399must be changed individually.
     402This button causes the current flag settings to be saved in the
     403<I>expnam</I>.DISAGL file.
     405<P><DT><B>Export Tables</B><DD>
     406This button creates a file with all
     407bond distances and angles for the current phase, formatted in the
     408arrangement used in the window below. Each entry is separated by a
     409comma, suitable for reading into spreadsheet programs.
     412This button causes CIFselect to exit. If there are unsaved changes
     413to publication flags, you will be given an opportunity to save or
     414discard these changes.
     418The distance and angle display window is shown below. The
     419items that are selected for publication are highlighted in yellow.
     421<img src="cifsel2.gif" alt="View of CIFselect window" align="right">
     422<BR clear=all>
    370430The GSAS2CIF program was written by Brian H. Toby, Robert B. Von Dreele and
    371 Allen C. Larson.
     431Allen C. Larson. The distance/angle display format for CIFselect was
     432suggested by Lachlan Cranswick, based on SHELX.
    372433<P>Richard L. Harlow first got me interested in the problem of a
    373434universal file format for powder diffraction data, leading eventually to
    381 <BLOCKQUOTE>
    382 <hr>
    383 <a name="ps">"A Rietveld refinement is never perfected, merely abandoned."
     442<hr noshade height=1>
     443<B>Quote:</B><BR><a name="ps">
     445"A Rietveld refinement is never perfected, merely abandoned."
    384446Peter Stephens</a>
    385 <hr>
    386 </BLOCKQUOTE>
     448<hr noshade height=1>
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