source: trunk/doc/expguic.html @ 476

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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">Next page (Utilities)</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>
34Note that the figures on this page are likely to be out of date with
35respect to the text. The text is updated more frequently. Also, note
36that not all menu options are available in Windows.
37
38<a name="1"></a>
39<H3>C.1 File Menu</H3>
40<DL><DL>
41The options on the File menu as is the custom contains the commands
42for reading and writing experiment files, as well as starting
43and ending the program.
44<DL>
45<DT>Open<DD>
46        Select an existing GSAS experiment to be used. If a name is entered
47        that does not exists, it is possible to create a new
48        experiment file from scratch.
49<DT>expnam<DD>
50Equivalent to Open, included since this is the command used in other
51GSAS shells to select GSAS experiments.
52<DT>Save<DD>Saves modifications to the current experiment file to disk (shortcut Alt-S).
53<DT>Save As<DD>Saves modifications to the current experiment file to disk
54        under a new file name
55<DT>Reread .EXP file<DD>Reread the last saved version of the experiment file from disk.
56<DT>EraseHistory<DD>Deletes old history records to speed reading of the .EXP file.
57<DT>convert<DD>Convert a standard ASCII file to the direct access format used by GSAS (and for UNIX, the reverse)
58<DT>exit<DD>Exit EXPGUI (shortcut Alt-X or ^C)
59</DL>
60<img SRC="m1.gif" BORDER=3 alt="EXPGUI Screen snapshot">
61</DL></DL>
62
63<a name="2"></a>
64<h3>C.2 Options Menu</h3>
65<DL><DL>
66This menu contains options that determine how EXPGUI runs.
67<DL>
68<a name="archive"></a>
69<DT>archive EXP<DD>Toggles archiving of .EXP files. When on, files are
70        saved before they are overwritten by EXPGUI as a file
71        named <I>EXPNAM</I>.Oxx where xx is a pair of hexidecimal
72        digits (01, 02,..., 09, 0A,... OF, 10,... FF).
73        Each time that EXPGUI archives a file, note is placed in the .LST file
74        so that the saved file name can be associated with
75        the refinement stage. Turning this option off, prevents EXPGUI
76        from creating these <I>EXPNAM</I>.Oxx archive files, but
77        the will still be created by EXPEDT, GENLES,...
78<P>
79<DT>Use DISAGL Window<DD>When this option is set, results from DISAGL are
80         shown in a separate window. When it is not set, the results are
81        written in the .LST file. Note that on Windows, LSTVIEW can interfere
82        with putting output into the DISAGL window. The solution is to
83        close LSTVIEW before running DISAGL.
84
85<a name="Autoupdate"></a>
86<DT>Autoload EXP<DD>Normally EXPGUI prompts before rereading the EXP
87file when GENLES, POWPREF,... or other GSAS programs run
88If this option is set, the new file is automatically read without a prompt.
89The advantage of leaving this option off, is that
90you can opt to not load the
91revised .EXP file, which means that you reject the last set of changes.
92This is useful if
93GENLES blows up or you have done something wrong. The advantage
94of turning "autoload EXP" on is
95that there is one less thing to do when running GSAS programs.
96Note that it is still possible to reverse changes, if
97<a href="#archive">archive files</A>, but this may require more effort.
98
99<a name="Autoicon"></a>
100<DT>Iconify during GSAS<DD>
101If this option is turned on, the main EXPGUI window is shrunk to an icon
102(minimized) while GSAS programs are running and EXPGUI is suspended.
103The author prefers this mode, since there is no reason to have the
104screen cluttered with EXPGUI when it can't be used,
105but this is an option so that the mode can be turned off by those people
106who find this behavior annoying.
107
108<a name="sortatoms"></a>
109<DT>Sort atoms by<DD>   Determines the order that atoms are displayed on the "Phase" pane
110        Atoms may be displayed sorted by number, atom type, site multiplity,
111        occupancy, or by x, y or z coordinate
112<P>
113<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
114Clicking on the heading above the atoms list cycles with the left
115mouse button cycles through the atom sort modes. Clicking with
116the right mouse button resets the atom sort mode to "number".
117
118<a name="sorthist"></a>
119<DT>Sort histograms by<DD>Determines the order that histograms are displayed on the
120        Histogram, Scaling and Profile panes
121
122        Histograms may be sorted by histogram number, histogram type,
123        original bank number, or diffraction angle/wavelength
124<DT><A href="expgui.html#multiplehistogram">Multiple hist. selection</A><DD>
125        When this mode is off, it is possible to modify parameters
126        and refinement flags for only a single histogram. For other settings,
127        it is possible to modify parameters and flags for groups of
128        histograms (see help for Mouse actions).
129
130        It does not make sense, however, to globally modify
131        instrument-related parameters and flags for different histogram types.
132        So global actions can be limited to a single class of histogram types
133        (e.g. TOF, CW Neutron,...), which allows these parameters to be set
134        for groups of similar histograms. Thus, if this mode is set to "All"
135        the Histogram and Profile panes are disabled.
136<DT>Override backspace<DD>This option is available in UNIX only, as there are different
137        ways that backspace can be implemented. When option is set
138        as "On," the backspace key is overridden to send a "delete"
139        character. If backspace does not work in a program such as
140        EXPEDT, change try the other setting for this option.
141
142<a name="setfont"></a>
143<DT>Set Screen Font
144<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
145<DD>
146This menu changes the fonts used in most sections of EXPGUI.
147Note that this setting can be saved with the
148SaveOptions menu option (below) so that EXPGUI automatically
149starts with the chosen font.
150
151<a name="exptoolout"></a>
152<DT>Show EXPTOOL output<DD>
153Normally EXPGUI does not show the output from EXPTOOL, when
154actions like adding atoms, phases or histograms is performed.
155If an error is detected, the output is shown. If
156there are problems with adding phases, atoms, histograms... and
157a window showing an error does not appear,
158this option should be set to "on" so the output from EXPTOOL is
159always shown.
160
161<DT>SaveOptions<DD>Save the current values for "Override backspace",
162        <a href="#sortatoms">"Sort atoms by"</a>,
163        <a href="#sorthist">"Sort histograms by"</a>,
164        <a href="#archive">"archive EXP"</a>,
165        <a href="#Autoupdate">"Autoload EXP"</a>,
166        <a href="#setfont">"Set Screen Font"</a>,
167        and
168        <a href="#Autoicon">"Iconify during GSAS"</a>
169       
170        in file ~/.gsas_config (c:\.gsas_config on Windows).
171<DT>liveplot_options<DD>Used to set options for
172<a HREF="liveplot.html#liveplot">LIVEPLOT</a>,
173for example, the histogram to be plotted
174</DL>
175<img SRC="m2.gif"  BORDER=3 alt="EXPGUI Screen snapshot">
176</DL></DL>
177
178<a name="3"></a>
179<h3>C.3 Powder Menu</h3>
180<DL><DL>
181This menu contains links to GSAS programs used for powder diffraction
182analysis.
183<DL>
184<DT>expedt<DD>Run GSAS experiment editor (shortcut Alt-E)
185<DT>powpref<DD>Powder data preparation (shortcut Alt-P)
186<DT>genles<DD>Run GSAS experiment editor (shortcut Alt-G)
187<DT>powplot<DD>Display powder patterns
188<DT>rawplot<DD>Plot powder data
189<DT>fitspec<DD>Fit a TOF vanadium scattering spectrum
190<DT>tofnorm<DD>Normalize a TOF spectrum
191<DT><a HREF="liveplot.html#bkgedit">bkgedit</a>
192<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
193<DD>Invokes the <a HREF="liveplot.html#bkgedit">BKGEDIT</a> program
194to fit a background function to a set of fixed background points.
195<DT><a HREF="excledt.html">excledt</a>
196<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
197<DD>Invokes the <a HREF="excledt.html">EXCLEDT</a> program
198to set the upper and lower limits for a histogram, as well as
199edit excluded regions.
200</DL>
201<img SRC="m3.gif"  BORDER=3 alt="EXPGUI Screen snapshot">
202</DL></DL>
203
204<a name="4"></a>
205<h3>C.4 Single Crystal Menu</h3>
206<DL><DL>
207This menu contains links to GSAS programs used for
208single-rystal diffraction analysis.
209<DL>
210<DT>expedt<DD>Run GSAS experiment editor (shortcut Alt-E)
211<DT>genles<DD>Run GSAS experiment editor (shortcut Alt-G)
212<DT>scabs<DD>Single crystal absorption
213<DT>scmerge<DD>Sort and merge single crystal data
214<DT>sxtldata<DD>Prepare generic single crystal data
215</DL>
216<img SRC="m4.gif"  BORDER=3 alt="EXPGUI Screen snapshot">
217</DL></DL>
218
219<a name="5"></a>
220<h3>C.5 Graphics Menu</h3>
221<DL><DL>
222This menu contains links to several GSAS and
223two non-GSAS (<a HREF="liveplot.html#liveplot">LIVEPLOT</a>,
224and widplt)
225programs used for graphical display of data and results.
226<DL>
227<DT>forplot<DD>Display Fourier maps (set Fourier options in EXPEDT
228        and then compute with FOURIER
229<DT>polfplot<DD>Display polefigures
230<DT>powplot<DD>Display powder patterns
231<DT>ortep<DD>Draw crystal structure
232<DT>rawplot<DD>Plot powder data
233<DT>fourier<DD>Generate Fourier map
234<DT>forsrh<DD>Search Fourier map for peaks
235<DT><a HREF="liveplot.html#liveplot">liveplot</a>
236<DD>Invokes the <a HREF="liveplot.html#liveplot">LIVEPLOT</a> program
237to create a plot of powder data
238with zooming, automatic update and other nice features.
239<DT>vrstplot<DD>Create a VRML 3-D file for viewing with 3rd party software
240<DT>widplt<DD>Displays the FWHM as a function of Q, 2Theta,... for UVWXY values input or read from an EXP file
241</DL>
242<img SRC="m5.gif"  BORDER=3 alt="EXPGUI Screen snapshot">
243</DL></DL>
244
245<a name="6"></a>
246<h3>C.6 Results Menu</h3>
247<DL><DL>
248This menu contains links to several GSAS and
249one non-GSAS (lstview)
250programs used for analysis of results.
251<DL>
252<DT>bijcalc<DD>Thermal parameter analysis
253<DT>disagl<DD>Distance/angle calculations
254<DT>reflist<DD>List reflection data
255<DT>geometry<DD>Molecular geometry calculations
256<DT>hstdmp<DD>List powder histogram data
257<DT>istats<DD>HKL Intensity statistics
258<DT>rcalc<DD>Compute reflection resuduals
259<DT>composition<DD>Computes the chemical composition of a unit cell
260accounting for site multiplicies and occupancies
261<DT>lstview<DD>Create a box with scrollbars containing the current .LST file
262</DL>
263<img SRC="m6.gif"  BORDER=3 alt="EXPGUI Screen snapshot">
264</DL></DL>
265
266<a name="7"></a>
267<h3>C.7 Calculations Menu</h3>
268<DL><DL>
269This menu contains programs for useful crystallographic computations.
270<DL>
271<DT>cllchg<DD>Transform unit cell
272<DT>fprime<DD>Compute f, f', f'' and mu/rho for an element for a range of x-ray wavelengths
273<DT>rducll<DD>Unit cell reduction
274<DT>spcgroup<DD>Space group symbol interpreter
275<DT>unimol<DD>Unique molecule assembler
276</DL>
277<img SRC="m7.gif" BORDER=3 alt="EXPGUI Screen snapshot">
278</DL></DL>
279
280<a name="8"></a>
281<h3>C.8 Import/Export Menu</h3>
282<DL><DL>
283This menu contains utilities for importing information into GSAS and
284exporting.
285<DL>
286<DT>exp2xtl<DD>Prepare a .XTL format file of atomic positions. This
287file is used in MSI software such as Cerius and InsightII.
288<DT>gsas2cif<DD>Prepare IUCr crystallographic information (CIF) file
289<DT>hklsort<DD>Prepare HKL tables
290<DT>pubtable<DD>Prepare atom parameter tables
291<DT>convert<DD>Convert a standard ASCII file to the direct access format used by GSAS (and for UNIX, the reverse)
292<DT>cad4rd<DD>Prepare CAD4 single crystal data
293<DT>dbwscnv<DD>Convert a powder diffraction data file from DBWS format
294<DT>x17bcnv<DD>Convert an energy dispersive diffractogram data file from NSLS X17b
295<DT>p3r3data<DD>Prepare Siemens/Brucker P3R3 single crystal data
296<DT>sxtldata<DD>Prepare generic single crystal data
297</DL>
298<img SRC="m8.gif"  BORDER=3 alt="EXPGUI Screen snapshot">
299</DL></DL>
300
301
302<hr>
303<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
304<TR><TH><A  Href="expgui.html">EXPGUI top</A>
305</TH><TH><A Href="liveplot.html">Next page (Utilities)</A>
306</TH><TH><A Href="expgui7.html">Previous page</A>
307</TH></TR></TABLE>
308
309<a href="http://www.ncnr.nist.gov/staff/toby/">Brian Toby</a> (<a href="mailto:brian.toby@nist.gov">Brian.Toby@NIST.GOV</a>)
310<br>
311$Revision: 462 $ $Date: 2009-12-04 23:06:34 +0000 (Fri, 04 Dec 2009) $
312</body>
313</html>
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