source: trunk/doc/expguic.html @ 405

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# on 2001/06/29 18:29:04, toby did:
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1<html>
2<head>
3   <META NAME="Author" CONTENT="Brian H. Toby">
4   <title>EXPGUI</title>
5</head>
6<BODY BGCOLOR="#FFFFFF">
7
8<A HREF=http://www.ncnr.nist.gov>
9<IMG SRC="http://www.ncnr.nist.gov/images/ncnrtrans.gif" 
10alt="Link to NIST Center for Neutron Research home page"
11ALIGN=RIGHT></A>
12<A HREF=http://www.nist.gov>
13<IMG SRC="http://www.ncnr.nist.gov/images/webidblue_2lineright.gif" 
14alt="Link to National Institute of Standards & Technology home page"
15ALIGN=LEFT></A>
16<CENTER>
17<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html">
18<IMG SRC="tcltklogo100.gif" 
19alt="Link to Tcl/Tk information">
20</CENTER></A>
21<br clear=all><hr>
22
23<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
24<TR><TH><A  Href="expgui.html">EXPGUI top</A> 
25</TH><TH><A Href="liveplot.html">LIVEPLOT page</A>
26</TH><TH><A Href="expgui7.html">Previous page</A>
27</TH></TR></TABLE><BR CLEAR=ALL>
28
29<center><h1>
30EXPGUI, Menu Contents
31</h1></center>
32
33<h2>C. Menu Contents</h2>
34
35<a name="1"></a>
36<H3>C.1 File Menu</H3>
37<DL><DL>
38The options on the File menu as is the custom contains the commands
39for reading and writing experiment files, as well as starting
40and ending the program.
41<DL>
42<DT>expnam<DD>
43        Select an existing GSAS experiment to be used. If a name is entered
44        that does not exists, it is possible to create a new
45        experiment file from scratch.
46<DT>Save<DD>Saves modifications to the current experiment file to disk (shortcut Alt-S).
47<DT>Save As<DD>Saves modifications to the current experiment file to disk
48        under a new file name
49<DT>Reread .EXP file<DD>Reread the last saved version of the experiment file from disk.
50<DT>EraseHistory<DD>Deletes old history records to speed reading of the .EXP file.
51<DT>convert<DD>Convert a standard ASCII file to the direct access format used by GSAS (and for UNIX, the reverse)
52<DT>exit<DD>Exit EXPGUI (shortcut Alt-X or ^C)
53</DL>
54<img SRC="m1.gif" BORDER=3 alt="EXPGUI Screen snapshot">
55</DL></DL>
56
57<a name="2"></a>
58<h3>C.2 Options Menu</h3>
59<DL><DL>
60This menu contains options that determine how EXPGUI runs.
61<DL>
62<a name="archive"></a>
63<DT>archive EXP<DD>Toggles archiving of .EXP files. When on, files are
64        saved prior to each save or run of EXPEDT.
65        Each time a file is saved a note is placed in the .LST file
66        so that the saved file name can be associated with
67        the refinement stage.
68<P>
69<B>UNIX:</B> Old .EXP files are saved in a compressed file named
70[expnam].EXP.xxx.gz where xxx = 000, 001..., if the the gzip
71program can be run by EXPGUI, or in an uncompressed file named
72[expnam].EXP.xxx if gzip is not available.
73<P>
74Archived files can be loaded by using the File/Open (expnam) command:
75set the "Include Archived Files" checkbox, then select the file to be loaded.
76When an archived file is read, either the same experiment name can be used.
77In which case the archived file will replace the current version of the
78experiment file, or the archived file can be saved under a new name.
79<P>
80<B>Windows:</B> Old .EXP files are saved in a compressed form in
81a file named [expnam].ZIP, if program PKZIP.EXE is found in the
82same directory where EXPGUI is installed (typically c:\gsas\expgui).
83To read the archived files, you will
84need to use PKZIP or WINZIP to extract and rename them.
85If PKZIP is not installed, the files are archived by
86renaming them [expnam]!xxx.EXP. These archived files can be read
87directly by EXPGUI, but you are suggested to save them under
88a new name using the File/"Save As" option.
89<P>
90<DT>Use DISAGL Window<DD>When this option is set, results from DISAGL are
91         shown in a separate window. When it is not set, the results are
92        written in the .LST file. Note that on Windows, LSTVIEW can interfere
93        with putting output into the DISAGL window. The solution is to
94        close LSTVIEW before running DISAGL.
95
96<a name="Autoupdate"></a>
97<DT>Autoload EXP<DD>Normally EXPGUI prompts before rereading the EXP
98file when GENLES, POWPREF,... or other GSAS programs run
99If this option is set, the new file is automatically read without a prompt.
100The advantage of leaving this option off, is that
101you can opt to not load the
102revised .EXP file, which means that you reject the last set of changes.
103This is useful if
104GENLES blows up or you have done something wrong. The advantage
105of turning "autoload EXP" on is
106that there is one less thing to do when running GSAS programs.
107Note that it is still possible to reverse changes, if
108<a href="#archive">archive mode</A> is on, but this may require more effort.
109
110<a name="Autoicon"></a>
111<DT>Iconify during GSAS<DD>
112If this option is turned on, the main EXPGUI window is shrunk to an icon
113(minimized) while GSAS programs are running and EXPGUI is suspended.
114The author prefers this mode, since there is no reason to have the
115screen cluttered with EXPGUI when it can't be used,
116but this is an option so that the mode can be turned off by those people
117who find this behavior annoying.
118
119<a name="sortatoms"></a>
120<DT>Sort atoms by<DD>   Determines the order that atoms are displayed on the "Phase" pane
121        Atoms may be displayed sorted by number, atom type, site multiplity,
122        occupancy, or by x, y or z coordinate
123<P>
124<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
125Clicking on the heading above the atoms list cycles with the left
126mouse button cycles through the atom sort modes. Clicking with
127the right mouse button resets the atom sort mode to "number".
128
129<a name="sorthist"></a>
130<DT>Sort histograms by<DD>Determines the order that histograms are displayed on the
131        Histogram, Scaling and Profile panes
132
133        Histograms may be sorted by histogram number, histogram type,
134        original bank number, or diffraction angle/wavelength
135<DT><A href="expgui.html#multiplehistogram">Multiple hist. selection</A><DD>
136        When this mode is off, it is possible to modify parameters
137        and refinement flags for only a single histogram. For other settings,
138        it is possible to modify parameters and flags for groups of
139        histograms (see help for Mouse actions).
140
141        It does not make sense, however, to globally modify
142        instrument-related parameters and flags for different histogram types.
143        So global actions can be limited to a single class of histogram types
144        (e.g. TOF, CW Neutron,...), which allows these parameters to be set
145        for groups of similar histograms. Thus, if this mode is set to "All"
146        the Histogram and Profile panes are disabled.
147<DT>Override backspace<DD>This option is available in UNIX only, as there are different
148        ways that backspace can be implemented. When option is set
149        as "On," the backspace key is overridden to send a "delete"
150        character. If backspace does not work in a program such as
151        EXPEDT, change try the other setting for this option.
152
153<a name="exptoolout"></a>
154<DT>Show EXPTOOL output<DD>
155Normally EXPGUI does not show the output from EXPTOOL, when
156actions like adding atoms, phases or histograms is performed.
157If there are problems, this option should be set to "on"
158so the error can be determined.
159
160<DT>SaveOptions<DD>Save the current values for "Override backspace",
161        <a href="#sortatoms">"Sort atoms by"</a>,
162        <a href="#sorthist">"Sort histograms by"</a>,
163        <a href="#archive">"archive EXP"</a>,
164        <a href="#Autoupdate">"Autoload EXP"</a>,
165        and
166        <a href="#Autoicon">"Iconify during GSAS"</a>
167       
168        in file ~/.gsas_config (c:\.gsas_config on Windows).
169<DT>liveplot_options<DD>Used to set options for
170<a HREF="liveplot.html#liveplot">LIVEPLOT</a>,
171for example, the histogram to be plotted
172</DL>
173<img SRC="m2.gif"  BORDER=3 alt="EXPGUI Screen snapshot">
174</DL></DL>
175
176<a name="3"></a>
177<h3>C.3 Powder Menu</h3>
178<DL><DL>
179This menu contains links to GSAS programs used for powder diffraction
180analysis.
181<DL>
182<DT>expedt<DD>Run GSAS experiment editor (shortcut Alt-E)
183<DT>powpref<DD>Powder data preparation (shortcut Alt-P)
184<DT>genles<DD>Run GSAS experiment editor (shortcut Alt-G)
185<DT>powplot<DD>Display powder patterns
186<DT>rawplot<DD>Plot powder data
187<DT>fitspec<DD>Fit a TOF vanadium scattering spectrum
188<DT>tofnorm<DD>Normalize a TOF spectrum
189<DT><a HREF="liveplot.html#liveplot">bkgedit</a>
190<DD>Invokes the <a HREF="liveplot.html#bkgedit">BKGEDIT</a> program
191to fit a background function to a set of fixed background points.
192</DL>
193<img SRC="m3.gif"  BORDER=3 alt="EXPGUI Screen snapshot">
194</DL></DL>
195
196<a name="4"></a>
197<h3>C.4 Single Crystal Menu</h3>
198<DL><DL>
199This menu contains links to GSAS programs used for
200single-rystal diffraction analysis.
201<DL>
202<DT>expedt<DD>Run GSAS experiment editor (shortcut Alt-E)
203<DT>genles<DD>Run GSAS experiment editor (shortcut Alt-G)
204<DT>scabs<DD>Single crystal absorption
205<DT>scmerge<DD>Sort and merge single crystal data
206<DT>sxtldata<DD>Prepare generic single crystal data
207</DL>
208<img SRC="m4.gif"  BORDER=3 alt="EXPGUI Screen snapshot">
209</DL></DL>
210
211<a name="5"></a>
212<h3>C.5 Graphics Menu</h3>
213<DL><DL>
214This menu contains links to several GSAS and
215two non-GSAS (<a HREF="liveplot.html#liveplot">LIVEPLOT</a>,
216and widplt)
217programs used for graphical display of data and results.
218<DL>
219<DT>forplot<DD>Display Fourier maps (set Fourier options in EXPEDT
220        and then compute with FOURIER
221<DT>polfplot<DD>Display polefigures
222<DT>powplot<DD>Display powder patterns
223<DT>ortep<DD>Draw crystal structure
224<DT>rawplot<DD>Plot powder data
225<DT>fourier<DD>Generate Fourier map
226<DT>forsrh<DD>Search Fourier map for peaks
227<DT><a HREF="liveplot.html#liveplot">liveplot</a>
228<DD>Invokes the <a HREF="liveplot.html#liveplot">LIVEPLOT</a> program
229to create a plot of powder data
230with zooming, automatic update and other nice features.
231<DT>vrstplot<DD>Create a VRML 3-D file for viewing with 3rd party software
232<DT>widplt<DD>Displays the FWHM as a function of Q, 2Theta,... for UVWXY values input or read from an EXP file
233</DL>
234<img SRC="m5.gif"  BORDER=3 alt="EXPGUI Screen snapshot">
235</DL></DL>
236
237<a name="6"></a>
238<h3>C.6 Results Menu</h3>
239<DL><DL>
240This menu contains links to several GSAS and
241one non-GSAS (lstview)
242programs used for analysis of results.
243<DL>
244<DT>bijcalc<DD>Thermal parameter analysis
245<DT>disagl<DD>Distance/angle calculations
246<DT>reflist<DD>List reflection data
247<DT>geometry<DD>Molecular geometry calculations
248<DT>hstdmp<DD>List powder histogram data
249<DT>istats<DD>HKL Intensity statistics
250<DT>rcalc<DD>Compute reflection resuduals
251<DT>composition<DD>Computes the chemical composition of a unit cell
252accounting for site multiplicies and occupancies
253<DT>lstview<DD>Create a box with scrollbars containing the current .LST file
254</DL>
255<img SRC="m6.gif"  BORDER=3 alt="EXPGUI Screen snapshot">
256</DL></DL>
257
258<a name="7"></a>
259<h3>C.7 Calculations Menu</h3>
260<DL><DL>
261This menu contains programs for useful crystallographic computations.
262<DL>
263<DT>cllchg<DD>Transform unit cell
264<DT>fprime<DD>Compute f, f', f'' and mu/rho for an element for a range of x-ray wavelengths
265<DT>rducll<DD>Unit cell reduction
266<DT>spcgroup<DD>Space group symbol interpreter
267<DT>unimol<DD>Unique molecule assembler
268</DL>
269<img SRC="m7.gif" BORDER=3 alt="EXPGUI Screen snapshot">
270</DL></DL>
271
272<a name="8"></a>
273<h3>C.8 Import/Export Menu</h3>
274<DL><DL>
275This menu contains utilities for importing information into GSAS and
276exporting.
277<DL>
278<DT>exp2xtl<DD>Prepare a .XTL format file of atomic positions. This
279file is used in MSI software such as Cerius and InsightII.
280<DT>gsas2cif<DD>Prepare IUCr crystallographic information (CIF) file
281<DT>hklsort<DD>Prepare HKL tables
282<DT>pubtable<DD>Prepare atom parameter tables
283<DT>convert<DD>Convert a standard ASCII file to the direct access format used by GSAS (and for UNIX, the reverse)
284<DT>cad4rd<DD>Prepare CAD4 single crystal data
285<DT>dbwscnv<DD>Convert a powder diffraction data file from DBWS format
286<DT>x17bcnv<DD>Convert an energy dispersive diffractogram data file from NSLS X17b
287<DT>p3r3data<DD>Prepare Siemens/Brucker P3R3 single crystal data
288<DT>sxtldata<DD>Prepare generic single crystal data
289</DL>
290<img SRC="m8.gif"  BORDER=3 alt="EXPGUI Screen snapshot">
291</DL></DL>
292
293
294<hr>
295<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
296<TR><TH><A  Href="expgui.html">EXPGUI top</A> 
297</TH><TH><A Href="liveplot.html">LIVEPLOT page</A>
298</TH><TH><A Href="expgui7.html">Previous page</A>
299</TH></TR></TABLE>
300
301<a href="http://www.ncnr.nist.gov/staff/toby/">Brian Toby</a> (<a href="mailto:brian.toby@nist.gov">Brian.Toby@NIST.GOV</a>)
302<br>
303$Revision: 405 $ $Date: 2009-12-04 23:05:37 +0000 (Fri, 04 Dec 2009) $
304</body>
305</html>
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