Changeset 270
- Timestamp:
- Dec 4, 2009 5:03:15 PM (11 years ago)
- 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 20 20 </CENTER></A> 21 21 <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> 22 26 23 27 <CENTER> … … 174 178 </DL></DL> 175 179 180 181 <HR><H3><A NAME="import">Coordinate import routines for EXPGUI</A> 182 <IMG SRC="new.gif" HEIGHT=13 WIDTH=36> 183 </H3> 184 It is possible to define new formats for EXPGUI to use for importing 185 phase/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. 188 189 The file must contain four items: 190 <UL> 191 <LI> 192 A description for the type of file to be read. 193 <DL><DL><PRE> 194 set description "PowderCell .CEL file" 195 </PRE></DL> 196 The text should not be too long and use a return (\n) if needed: 197 <DL><PRE> 198 set description "My favorite coordinate\nfile from the GIGO pkg" 199 </PRE></DL></DL> 200 <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. 204 <DL><DL><PRE> 205 set extensions .cel 206 </PRE></DL> 207 or 208 <DL><PRE> 209 set extensions {.jnk .junk} 210 </PRE></DL></DL> 211 <LI> 212 The name of the routine that will read the data file 213 <DL><DL><PRE> 214 set procname ReadPowderCellFile 215 </PRE></DL></DL> 216 <LI> 217 A routine that takes the file name as an argument 218 <DL><DL><PRE> 219 proc ReadPowderCellFile {filename} { 220 </PRE></DL></DL> 221 and returns a list containing the following three items 222 <OL> 223 <LI>Space Group 224 <DL><DL> 225 The space group should be named and spaced appropriately for GSAS, 226 e.g. P 21/c or P 21 21 21, not P21/c or P212121. 227 </DL></DL> 228 <LI>Cell parameters 229 <DL><DL> 230 All six parameters should be specified in a list 231 </DL></DL> 232 <LI>Atom Coordinates 233 <DL><DL> 234 The atom coordinates should be specified as a list with a list element 235 for each atom. 236 The 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> 246 If an item is not specified, it is left blank in the atom table, except for 247 Occupancy and U<sub>iso</sub>, which default to 1.0 and 0.025, respectively. 248 However, one must specify a null value, if an item will be skipped over. 249 For example, use: 250 <PRE> 251 "Li1 0 0 0 li 0.5" 252 </PRE> 253 or 254 <PRE> 255 "{} 0 0 0 li 0.5" 256 </PRE> 257 but not 258 <PRE> 259 "0 0 0 li 0.5" 260 </PRE> 261 262 </DL></DL> 263 </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). 267 268 </UL> 176 269 <HR><H3>LSTVIEW</H3> 177 270 The <TT>localconfig</TT> and <TT>.gsas_config</TT> files are read, if present. … … 551 644 </OL> 552 645 <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> 649 553 650 <A Href="http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html"> 554 651 GSAS</A>
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