Changeset 270

Timestamp:

Dec 4, 2009 5:03:15 PM (11 years ago)

Author:

toby

Message:

# on 2000/08/21 19:33:31, toby did:
describe coordinate import routine
pretty up page with links table

File:

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

trunk/doc/expgui_cfg.html

@@ -20 +20 @@
 </CENTER></A>
 <hr>
+
+<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
+<TR><TH><A  Href="expgui.html">EXPGUI top</A> 
+</TH></TR></TABLE><BR CLEAR=ALL>
 
 <CENTER>
@@ -174 +178 @@
 </DL></DL>
 
+
+<HR><H3><A NAME="import">Coordinate import routines for EXPGUI</A>
+<IMG SRC="new.gif" HEIGHT=13 WIDTH=36>
+</H3>
+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.
+
+The file must contain four items:
+<UL>
+<LI>
+A description for the type of file to be read. 
+<DL><DL><PRE>
+set description "PowderCell .CEL file"
+</PRE></DL>
+The text should not be too long and use a return (\n) if needed:
+<DL><PRE>
+set description "My favorite coordinate\nfile from the GIGO pkg"
+</PRE></DL></DL>
+<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.
+<DL><DL><PRE>
+set extensions .cel
+</PRE></DL>
+or 
+<DL><PRE>
+set extensions {.jnk .junk}
+</PRE></DL></DL>
+<LI>
+The name of the routine that will read the data file
+<DL><DL><PRE>
+set procname ReadPowderCellFile
+</PRE></DL></DL>
+<LI>
+A routine that takes the file name as an argument
+<DL><DL><PRE>
+proc ReadPowderCellFile {filename} {
+</PRE></DL></DL>
+and returns a list containing the following three items
+<OL>
+<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
+<DL><DL>
+All six parameters should be specified in a list
+</DL></DL>
+<LI>Atom Coordinates
+<DL><DL>
+The atom coordinates should be specified as a list with a list element 
+for each atom. 
+The list contains the following items:
+<OL>
+<LI>Atom label
+<LI><I>x</I>
+<LI><I>y</I>
+<LI><I>z</I>
+<LI>Atom type
+<LI>Occupancy
+<LI>U<sub>iso</sub>
+</OL>
+If an item is not specified, it is left blank in the atom table, except for
+Occupancy and U<sub>iso</sub>, which default to 1.0 and 0.025, respectively.
+However, one must specify a null value, if an item will be skipped over. 
+For example, use:
+<PRE>
+    "Li1 0 0 0 li 0.5"
+</PRE>
+or 
+<PRE>
+    "{} 0 0 0 li 0.5"
+</PRE>
+but not 
+<PRE>
+    "0 0 0 li 0.5"
+</PRE>
+
+</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>
 <HR><H3>LSTVIEW</H3>
 The <TT>localconfig</TT> and <TT>.gsas_config</TT> files are read, if present.
@@ -551 +644 @@
 </OL>
 <hr>
+<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
+<TR><TH><A  Href="expgui.html">EXPGUI top</A> 
+</TH></TR></TABLE><BR CLEAR=ALL>
+
 <A Href="http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html">
 GSAS</A>