source: trunk/doc/expguic.html @ 276

Last change on this file since 276 was 257, checked in by toby, 11 years ago

# on 2000/08/04 19:24:21, toby did:
sort by occ.

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File size: 8.5 KB
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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<hr>
22
23<center><h1>
24EXPGUI
25</h1></center>
26<A Href="expgui.html">EXPGUI top</A>
27<h2>C. Menu Contents</h2>
28
29<a name="1"></a>
30<H3>C.1 File Menu</H3>
31<DL><DL>
32The options on the File menu as is the custom contains the commands
33for reading and writing experiment files, as well as starting
34and ending the program.
35<DL>
36<DT>expnam<DD>
37        Select an existing GSAS experiment to be used. If a name is entered
38        that does not exists, it is possible to create a new
39        experiment file from scratch.
40<DT>Save<DD>Saves modifications to the current experiment file to disk (shortcut Alt-S).
41<DT>Save As<DD>Saves modifications to the current experiment file to disk
42        under a new file name
43<DT>Reread .EXP file<DD>Reread the last saved version of the experiment file from disk.
44<DT>EraseHistory<DD>Deletes old history records to speed reading of the .EXP file.
45<DT>convert<DD>Convert a standard ASCII file to the direct access format used by GSAS (and for UNIX, the reverse)
46<DT>exit<DD>Exit EXPGUI (shortcut Alt-X or ^C)
47</DL>
48<img SRC="m1.gif" BORDER=3 >
49</DL></DL>
50
51<a name="2"></a>
52<h3>C.2 Options Menu</h3>
53<DL><DL>
54This menu contains options that determine how EXPGUI runs.
55<DL>
56<DT>archive EXP<DD>Toggles archiving of .EXP files. When on, files are
57        saved prior to each save or run of expedt in a file named
58        [expnam].EXP.xxx.gz where xxx = 000, 001 (UNIX)
59        or in a file named [expnam].ZIP or  [expnam].xxx (Windows)
60<DT>Use DISAGL Window<DD>When this option is set, results from DISAGL are
61         shown in a separate window. When it is not set, the results are
62        written in the .LST file.
63<a name="sortatoms"></a>
64<DT>Sort atoms by<DD>   Determines the order that atoms are displayed on the "Phase" pane
65        Atoms may be displayed sorted by number, atom type, site multiplity,
66        occupancy, or by x, y or z coordinate
67<P>
68<IMG SRC="new.gif" HEIGHT=13 WIDTH=36>
69Clicking on the heading above the atoms list cycles with the left
70mouse button cycles through the atom sort modes. Clicking with
71the right mouse button resets the atom sort mode to "number".
72
73<a name="sorthist"></a>
74<DT>Sort histograms by<DD>Determines the order that histograms are displayed on the
75        Histogram, Scaling and Profile panes
76
77        Histograms may be sorted by histogram number, histogram type,
78        original bank number, or diffraction angle/wavelength
79<DT><A href="expgui.html#multiplehistogram">Multiple hist. selection</A><DD>
80        When this mode is off, it is possible to modify parameters
81        and refinement flags for only a single histogram. For other settings,
82        it is possible to modify parameters and flags for groups of
83        histograms (see help for Mouse actions).
84
85        It does not make sense, however, to globally modify
86        instrument-related parameters and flags for different histogram types.
87        So global actions can be limited to a single class of histogram types
88        (e.g. TOF, CW Neutron,...), which allows these parameters to be set
89        for groups of similar histograms. Thus, if this mode is set to "All"
90        the Histogram and Profile panes are disabled.
91<DT>Override backspace<DD>This option is available in UNIX only, as there are different
92        ways that backspace can be implemented. When option is set
93        as "On," the backspace key is overridden to send a "delete"
94        character. If backspace does not work in a program such as
95        EXPEDT, change try the other setting for this option.
96<DT>Autoupdate EXP<DD>Normally EXPGUI prompts before rereading the EXP
97file when GENLES, POWPREF,... are run (this is so that one can change
98the experiment file and rerun with the current input). If this option is
99set, the new file is automatically read without a prompt.
100This option is not available in Windows.
101
102<DT>SaveOptions<DD>Save the current values for "Override backspace",
103        <a href="#sortatoms">"Sort atoms by"</a>,
104        <a href="#sorthist">"Sort histograms by"</a> and "archive EXP"
105        in file ~/.gsas_config (c:\.gsas_config on Windows).
106<DT>liveplot_options<DD>Used to set options for liveplot,
107for example, the histogram to be plotted
108</DL>
109<img SRC="m2.gif"  BORDER=3>
110</DL></DL>
111
112<a name="3"></a>
113<h3>C.3 Powder Menu</h3>
114<DL><DL>
115This menu contains links to GSAS programs used for powder diffraction
116analysis.
117<DL>
118<DT>expedt<DD>Run GSAS experiment editor (shortcut Alt-E)
119<DT>powpref<DD>Powder data preparation (shortcut Alt-P)
120<DT>genles<DD>Run GSAS experiment editor (shortcut Alt-G)
121<DT>powplot<DD>Display powder patterns
122<DT>rawplot<DD>Plot powder data
123<DT>fitspec<DD>Fit a TOF vanadium scattering spectrum
124<DT>tofnorm<DD>Normalize a TOF spectrum
125</DL>
126<img SRC="m3.gif"  BORDER=3>
127</DL></DL>
128
129<a name="4"></a>
130<h3>C.4 Single Crystal Menu</h3>
131<DL><DL>
132This menu contains links to GSAS programs used for
133single-rystal diffraction analysis.
134<DL>
135<DT>expedt<DD>Run GSAS experiment editor (shortcut Alt-E)
136<DT>genles<DD>Run GSAS experiment editor (shortcut Alt-G)
137<DT>scabs<DD>Single crystal absorption
138<DT>scmerge<DD>Sort and merge single crystal data
139<DT>sxtldata<DD>Prepare generic single crystal data
140</DL>
141<img SRC="m4.gif"  BORDER=3>
142</DL></DL>
143
144<a name="5"></a>
145<h3>C.5 Graphics Menu</h3>
146<DL><DL>
147This menu contains links to several GSAS and
148two non-GSAS (liveplot and widplt)
149programs used for graphical display of data and results.
150<DL>
151<DT>forplot<DD>Display Fourier maps (set Fourier options in EXPEDT
152        and then compute with FOURIER
153<DT>polfplot<DD>Display polefigures
154<DT>powplot<DD>Display powder patterns
155<DT>ortep<DD>Draw crystal structure
156<DT>rawplot<DD>Plot powder data
157<DT>fourier<DD>Generate Fourier map
158<DT>forsrh<DD>Search Fourier map for peaks
159<DT>liveplot<DD>Create a plot of powder data
160with zooming, automatic update and other nice features.
161<DT>vrstplot<DD>Create a VRML 3-D file for viewing with 3rd party software
162<DT>widplt<DD>Displays the FWHM as a function of Q, 2Theta,... for UVWXY values input or read from an EXP file
163</DL>
164<img SRC="m5.gif"  BORDER=3>
165</DL></DL>
166
167<a name="6"></a>
168<h3>C.6 Results Menu</h3>
169<DL><DL>
170This menu contains links to several GSAS and
171one non-GSAS (lstview)
172programs used for analysis of results.
173<DL>
174<DT>bijcalc<DD>Thermal parameter analysis
175<DT>disagl<DD>Distance/angle calculations
176<DT>reflist<DD>List reflection data
177<DT>geometry<DD>Molecular geometry calculations
178<DT>hstdmp<DD>List powder histogram data
179<DT>istats<DD>HKL Intensity statistics
180<DT>rcalc<DD>Compute reflection resuduals
181<DT>composition<DD>Computes the chemical composition of a unit cell
182accounting for site multiplicies and occupancies
183<DT>lstview<DD>Create a box with scrollbars containing the current .LST file
184</DL>
185<img SRC="m6.gif"  BORDER=3>
186</DL></DL>
187
188<a name="7"></a>
189<h3>C.7 Calculations Menu</h3>
190<DL><DL>
191This menu contains programs for useful crystallographic computations.
192<DL>
193<DT>cllchg<DD>Transform unit cell
194<DT>fprime<DD>Compute f, f', f'' and mu/rho for an element for a range of x-ray wavelengths
195<DT>rducll<DD>Unit cell reduction
196<DT>spcgroup<DD>Space group symbol interpreter
197<DT>unimol<DD>Unique molecule assembler
198</DL>
199<img SRC="m7.gif" BORDER=3>
200</DL></DL>
201
202<a name="8"></a>
203<h3>C.8 Import/Export Menu</h3>
204<DL><DL>
205This menu contains utilities for importing information into GSAS and
206exporting.
207<DL>
208<DT>exp2xtl<DD>Prepare a .XTL format file of atomic positions. This
209file is used in MSI software such as Cerius and InsightII.
210<DT>gsas2cif<DD>Prepare IUCr crystallographic information (CIF) file
211<DT>hklsort<DD>Prepare HKL tables
212<DT>pubtable<DD>Prepare atom parameter tables
213<DT>convert<DD>Convert a standard ASCII file to the direct access format used by GSAS (and for UNIX, the reverse)
214<DT>cad4rd<DD>Prepare CAD4 single crystal data
215<DT>dbwscnv<DD>Convert a powder diffraction data file from DBWS format
216<DT>x17bcnv<DD>Convert an energy dispersive diffractogram data file from NSLS X17b
217<DT>p3r3data<DD>Prepare Siemens/Brucker P3R3 single crystal data
218<DT>sxtldata<DD>Prepare generic single crystal data
219</DL>
220<img SRC="m8.gif"  BORDER=3>
221</DL></DL>
222
223
224<hr>
225<A Href="expgui.html">EXPGUI top</A>
226
227<p><a href="http://www.ncnr.nist.gov/staff/toby/">Brian Toby</a> (<a href="mailto:brian.toby@nist.gov">Brian.Toby@NIST.GOV</a>)
228<br>
229$Revision: 257 $ $Date: 2009-12-04 23:03:02 +0000 (Fri, 04 Dec 2009) $
230</body>
231</html>
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