Changeset 282


Ignore:
Timestamp:
Dec 4, 2009 5:03:27 PM (11 years ago)
Author:
toby
Message:

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

File:
1 edited

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  • trunk/doc/expgui_cfg.html

    • Property rcs:date changed from 2000/08/21 19:33:31 to 2000/09/25 20:07:22
    • Property rcs:lines changed from +98 -1 to +27 -14
    • Property rcs:rev changed from 1.10 to 1.11
    r270 r282  
    182182<IMG SRC="new.gif" HEIGHT=13 WIDTH=36>
    183183</H3>
     184Currently two formats are supported, the Crystallographic Information File (CIF)
     185and .CEL files from PowderCell.
    184186It is possible to define new formats for EXPGUI to use for importing
    185187phase/coordinate information. This is done by creating a file named
    186 <TT>import_</TT><I>xxx</I><TT>.tcl</TT> in the EXPGUI directory. See
    187 file <TT>import_cell.tcl</TT> as an example.
     188<TT>import_</TT><I>xxxx</I><TT>.tcl</TT> (where <I>xxxx</I> is arbitrary)
     189in the EXPGUI directory. See the file <TT>import_cell.tcl</TT> as an example.
    188190
    189191The file must contain four items:
     
    194196set description "PowderCell .CEL file"
    195197</PRE></DL>
    196 The text should not be too long and use a return (\n) if needed:
     198The text should not be too long, but use a return (\n) if needed:
    197199<DL><PRE>
    198200set description "My favorite coordinate\nfile from the GIGO pkg"
    199201</PRE></DL></DL>
     202This description text shows up on the button for selecting a format.
     203<P>
    200204<LI>
    201 A list of acceptable file extensions. In UNIX upper and lower case
    202 versions will be generated automatically, so do not worry about
    203 the case of the extension.
     205A list of preferred file extensions.
    204206<DL><DL><PRE>
    205207set extensions .cel
     
    209211set extensions {.jnk .junk}
    210212</PRE></DL></DL>
     213In UNIX upper and lower case
     214versions will be generated automatically, so do not worry about
     215the case of the extension. Note that "*" (all files) is always added as well.
     216<P>
    211217<LI>
    212218The name of the routine that will read the data file
     
    219225proc ReadPowderCellFile {filename} {
    220226</PRE></DL></DL>
    221 and returns a list containing the following three items
     227and returns a list containing the following four items
    222228<OL>
    223 <LI>Space Group
     229<P><LI>Space Group
    224230<DL><DL>
    225231The space group should be named and spaced appropriately for GSAS,
    226232e.g. P 21/c or P 21 21 21, not P21/c or P212121.
    227233</DL></DL>
    228 <LI>Cell parameters
     234Note that GSAS requires that if a center of symmetry is present,
     235this center defines the origin (Origin 2 settings, where more than one setting
     236is given in the International Tables).
     237<P><LI>Cell parameters
    229238<DL><DL>
    230239All six parameters should be specified in a list
    231240</DL></DL>
    232 <LI>Atom Coordinates
     241<P><LI>Atom Coordinates
    233242<DL><DL>
    234243The atom coordinates should be specified as a list with a list element
     
    261270
    262271</DL></DL>
     272<P><LI>Warning Message (optional)
     273<DL><DL>
     274The warning message is displayed at the bottom of the
     275Replace Atoms and Add Atoms box after the file is read. This can be used
     276to warn the user about problems reading the file, for example if
     277the space group symbol needs attention.
     278</DL></DL>
    263279</OL>
    264 Note that GSAS requires that if a center of symmetry is present,
    265 this center defines the origin (Origin 2 settings, where more than one setting
    266 is given in the International Tables).
    267280
    268281</UL>
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