Changeset 270


Ignore:
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:
1 edited

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  • trunk/doc/expgui_cfg.html

    • Property rcs:date changed from 2000/05/18 15:32:42 to 2000/08/21 19:33:31
    • Property rcs:lines changed from +23 -14 to +98 -1
    • Property rcs:rev changed from 1.9 to 1.10
    r144 r270  
    2020</CENTER></A>
    2121<hr>
     22
     23<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
     24<TR><TH><A  Href="expgui.html">EXPGUI top</A>
     25</TH></TR></TABLE><BR CLEAR=ALL>
    2226
    2327<CENTER>
     
    174178</DL></DL>
    175179
     180
     181<HR><H3><A NAME="import">Coordinate import routines for EXPGUI</A>
     182<IMG SRC="new.gif" HEIGHT=13 WIDTH=36>
     183</H3>
     184It is possible to define new formats for EXPGUI to use for importing
     185phase/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
     187file <TT>import_cell.tcl</TT> as an example.
     188
     189The file must contain four items:
     190<UL>
     191<LI>
     192A description for the type of file to be read.
     193<DL><DL><PRE>
     194set description "PowderCell .CEL file"
     195</PRE></DL>
     196The text should not be too long and use a return (\n) if needed:
     197<DL><PRE>
     198set description "My favorite coordinate\nfile from the GIGO pkg"
     199</PRE></DL></DL>
     200<LI>
     201A list of acceptable file extensions. In UNIX upper and lower case
     202versions will be generated automatically, so do not worry about
     203the case of the extension.
     204<DL><DL><PRE>
     205set extensions .cel
     206</PRE></DL>
     207or
     208<DL><PRE>
     209set extensions {.jnk .junk}
     210</PRE></DL></DL>
     211<LI>
     212The name of the routine that will read the data file
     213<DL><DL><PRE>
     214set procname ReadPowderCellFile
     215</PRE></DL></DL>
     216<LI>
     217A routine that takes the file name as an argument
     218<DL><DL><PRE>
     219proc ReadPowderCellFile {filename} {
     220</PRE></DL></DL>
     221and returns a list containing the following three items
     222<OL>
     223<LI>Space Group
     224<DL><DL>
     225The space group should be named and spaced appropriately for GSAS,
     226e.g. P 21/c or P 21 21 21, not P21/c or P212121.
     227</DL></DL>
     228<LI>Cell parameters
     229<DL><DL>
     230All six parameters should be specified in a list
     231</DL></DL>
     232<LI>Atom Coordinates
     233<DL><DL>
     234The atom coordinates should be specified as a list with a list element
     235for each atom.
     236The list contains the following items:
     237<OL>
     238<LI>Atom label
     239<LI><I>x</I>
     240<LI><I>y</I>
     241<LI><I>z</I>
     242<LI>Atom type
     243<LI>Occupancy
     244<LI>U<sub>iso</sub>
     245</OL>
     246If an item is not specified, it is left blank in the atom table, except for
     247Occupancy and U<sub>iso</sub>, which default to 1.0 and 0.025, respectively.
     248However, one must specify a null value, if an item will be skipped over.
     249For example, use:
     250<PRE>
     251    "Li1 0 0 0 li 0.5"
     252</PRE>
     253or
     254<PRE>
     255    "{} 0 0 0 li 0.5"
     256</PRE>
     257but not
     258<PRE>
     259    "0 0 0 li 0.5"
     260</PRE>
     261
     262</DL></DL>
     263</OL>
     264Note that GSAS requires that if a center of symmetry is present,
     265this center defines the origin (Origin 2 settings, where more than one setting
     266is given in the International Tables).
     267
     268</UL>
    176269<HR><H3>LSTVIEW</H3>
    177270The <TT>localconfig</TT> and <TT>.gsas_config</TT> files are read, if present.
     
    551644</OL>
    552645<hr>
     646<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
     647<TR><TH><A  Href="expgui.html">EXPGUI top</A>
     648</TH></TR></TABLE><BR CLEAR=ALL>
     649
    553650<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html">
    554651GSAS</A>
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