Changeset 635

Timestamp:

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

Author:

toby

Message:

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

File:

• trunk/doc/gsas2cif.html (modified) (4 diffs, 3 props)

trunk/doc/gsas2cif.html

@@ -226 +226 @@
 flag is manually, with a text editing program, such as wordpad or emacs.
 An EXPGUI program, 
-<a href="#cifselect">CIFSelect</A>, is planned for this chore.
+<a href="#cifselect">CIFSelect</A>, is available for this chore.
 <P>
 When DISAGL is first run, this flag character is set to N (do not publish) 
@@ -359 +359 @@
 </BLOCKQUOTE>
 <a name="cifselect">
-<H3>The CIFSelect program</H3>
+<H3>The CIFSelect utility</H3>
 <BLOCKQUOTE>
 </a>
-This EXPGUI program is planned to display the distances and angles generated
-within DISAGL and to allow the publication flag to be changed.
+The CIFselect utility is available within EXPGUI 
+to view interatomic distances and
+angles generated by DISAGL and to set the CIF publication flags for these
+values. CIFselect is accessed in EXPGUI from the "CIF Export" submenu
+of the "Import/Export" menu. CIFselect opens two windows, one for controlling 
+the program and one to display the distances.
+<P>
+<img src="cifsel1.gif" alt="View of CIFselect window" align="right">
+The control window is shown to the right. The buttons on this window are 
+described below.
+<BR clear=all>
+<DL>
+<P><DT><B>Select Phase</B><DD>
+This provides a list of phases.
+<P><DT><B>Select Atom</B><DD>
+This provides a list of atoms for the current phase.
+<P><DT><B>Response to Mouse Click</B><DD>
+When the mouse is clicked on a distance or angle (see below), 
+the publication flag for the may be changed. The effect is dictated by 
+the mode selected here. In "<B>Toggle</B>" mode the publication flag
+is set to the opposite of the previous value. In "<B>Set</B>" mode, 
+the publication flag will be set to "Y" (publish), regardless of the
+previous state of the flag.
+In "<B>Clear</B>" mode, 
+the publication flag will be set to "N" (do not publish), regardless of the
+previous state of the flag.
+<P><DT><B>Distance selection: select matching angles?</B><DD>
+When this option is set to Yes, the publication flag will be set to "Yes" for 
+all angles where both the publication flags for the distances are also set
+to "Yes". This is illustrated in the window shown below.
+Note that the distance AL3-O6_a is set to be not published. The five angles
+that involve atom O6_a were automatically set to be not published. 
+If this option is set to Yes, turning 
+on the publication flag for distance AL3-O6_a would cause the publication 
+flag to be set on as well. If this option is set to "No", angle flags 
+must be changed individually.
+
+<P><DT><B>Save</B><DD>
+This button causes the current flag settings to be saved in the 
+<I>expnam</I>.DISAGL file.
+
+<P><DT><B>Export Tables</B><DD>
+This button creates a file with all 
+bond distances and angles for the current phase, formatted in the
+arrangement used in the window below. Each entry is separated by a 
+comma, suitable for reading into spreadsheet programs.
+
+<P><DT><B>Exit</B><DD>
+This button causes CIFselect to exit. If there are unsaved changes 
+to publication flags, you will be given an opportunity to save or 
+discard these changes.
+</DL>
+
+<P>
+The distance and angle display window is shown below. The 
+items that are selected for publication are highlighted in yellow.
+<BR>
+<img src="cifsel2.gif" alt="View of CIFselect window" align="right">
+<BR clear=all>
+
+
+
 
 </BLOCKQUOTE>
@@ -369 +429 @@
 <BLOCKQUOTE>
 The GSAS2CIF program was written by Brian H. Toby, Robert B. Von Dreele and
-Allen C. Larson.
+Allen C. Larson. The distance/angle display format for CIFselect was
+suggested by Lachlan Cranswick, based on SHELX.
 <P>Richard L. Harlow first got me interested in the problem of a 
 universal file format for powder diffraction data, leading eventually to
@@ -379 +440 @@
 <BLOCKQUOTE>
 <BLOCKQUOTE>
-<BLOCKQUOTE>
-<hr>
-<a name="ps">"A Rietveld refinement is never perfected, merely abandoned." 
+<hr noshade height=1>
+<B>Quote:</B><BR><a name="ps">
+<CENTER>
+"A Rietveld refinement is never perfected, merely abandoned." 
 Peter Stephens</a>
-<hr>
-</BLOCKQUOTE>
+</CENTER>
+<hr noshade height=1>
 </BLOCKQUOTE>
 </BLOCKQUOTE>