Changeset 282

Timestamp:

Dec 4, 2009 5:03:27 PM (14 years ago)

Author:

toby

Message:

# on 2000/09/25 20:07:22, toby did:
Add CIF import documentation

File:

• trunk/doc/expgui_cfg.html (modified) (5 diffs, 3 props)

trunk/doc/expgui_cfg.html

@@ -182 +182 @@
 <IMG SRC="new.gif" HEIGHT=13 WIDTH=36>
 </H3>
+Currently two formats are supported, the Crystallographic Information File (CIF)
+and .CEL files from PowderCell.
 It is possible to define new formats for EXPGUI to use for importing
 phase/coordinate information. This is done by creating a file named 
-<TT>import_</TT><I>xxx</I><TT>.tcl</TT> in the EXPGUI directory. See 
-file <TT>import_cell.tcl</TT> as an example.
+<TT>import_</TT><I>xxxx</I><TT>.tcl</TT> (where <I>xxxx</I> is arbitrary)
+in the EXPGUI directory. See the file <TT>import_cell.tcl</TT> as an example.
 
 The file must contain four items:
@@ -194 +196 @@
 set description "PowderCell .CEL file"
 </PRE></DL>
-The text should not be too long and use a return (\n) if needed:
+The text should not be too long, but use a return (\n) if needed:
 <DL><PRE>
 set description "My favorite coordinate\nfile from the GIGO pkg"
 </PRE></DL></DL>
+This description text shows up on the button for selecting a format.
+<P>
 <LI>
-A list of acceptable file extensions. In UNIX upper and lower case
-versions will be generated automatically, so do not worry about 
-the case of the extension.
+A list of preferred file extensions.
 <DL><DL><PRE>
 set extensions .cel
@@ -209 +211 @@
 set extensions {.jnk .junk}
 </PRE></DL></DL>
+In UNIX upper and lower case
+versions will be generated automatically, so do not worry about 
+the case of the extension. Note that "*" (all files) is always added as well.
+<P>
 <LI>
 The name of the routine that will read the data file
@@ -219 +225 @@
 proc ReadPowderCellFile {filename} {
 </PRE></DL></DL>
-and returns a list containing the following three items
+and returns a list containing the following four items
 <OL>
-<LI>Space Group
+<P><LI>Space Group
 <DL><DL>
 The space group should be named and spaced appropriately for GSAS,
 e.g. P 21/c or P 21 21 21, not P21/c or P212121.
 </DL></DL>
-<LI>Cell parameters
+Note that GSAS requires that if a center of symmetry is present,
+this center defines the origin (Origin 2 settings, where more than one setting
+is given in the International Tables).
+<P><LI>Cell parameters
 <DL><DL>
 All six parameters should be specified in a list
 </DL></DL>
-<LI>Atom Coordinates
+<P><LI>Atom Coordinates
 <DL><DL>
 The atom coordinates should be specified as a list with a list element 
@@ -261 +270 @@
 
 </DL></DL>
+<P><LI>Warning Message (optional)
+<DL><DL>
+The warning message is displayed at the bottom of the 
+Replace Atoms and Add Atoms box after the file is read. This can be used
+to warn the user about problems reading the file, for example if
+the space group symbol needs attention.
+</DL></DL>
 </OL>
-Note that GSAS requires that if a center of symmetry is present,
-this center defines the origin (Origin 2 settings, where more than one setting
-is given in the International Tables).
 
 </UL>