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EXPGUI, Menu Contents

C. Menu Contents

Note that the figures on this page are likely to be out of date with respect to the text. The text is updated more frequently. Also, note that not all menu options are available in Windows.

C.1 File Menu

The options on the File menu as is the custom contains the commands for reading and writing experiment files, as well as starting and ending the program.
Select an existing GSAS experiment to be used. If a name is entered that does not exists, it is possible to create a new experiment file from scratch.
Equivalent to Open, included since this is the command used in other GSAS shells to select GSAS experiments.
Saves modifications to the current experiment file to disk (shortcut Alt-S).
Save As
Saves modifications to the current experiment file to disk under a new file name
Reread .EXP file
Reread the last saved version of the experiment file from disk.
Deletes old history records to speed reading of the .EXP file.
Convert a standard ASCII file to the direct access format used by GSAS (and for UNIX, the reverse)
Exit EXPGUI (shortcut Alt-X or ^C)
EXPGUI Screen snapshot

C.2 Options Menu

This menu contains options that determine how EXPGUI runs.
archive EXP
Toggles archiving of .EXP files. When on, files are saved before they are overwritten by EXPGUI as a file named EXPNAM.Oxx where xx is a pair of hexidecimal digits (01, 02,..., 09, 0A,... OF, 10,... FF). Each time that EXPGUI archives a file, note is placed in the .LST file so that the saved file name can be associated with the refinement stage. Turning this option off, prevents EXPGUI from creating these EXPNAM.Oxx archive files, but the will still be created by EXPEDT, GENLES,...

Use DISAGL Window
When this option is set, results from DISAGL are shown in a separate window. When it is not set, the results are written in the .LST file. Note that on Windows, LSTVIEW can interfere with putting output into the DISAGL window. The solution is to close LSTVIEW before running DISAGL.
Autoload EXP
Normally EXPGUI prompts before rereading the EXP file when GENLES, POWPREF,... or other GSAS programs run If this option is set, the new file is automatically read without a prompt. The advantage of leaving this option off, is that you can opt to not load the revised .EXP file, which means that you reject the last set of changes. This is useful if GENLES blows up or you have done something wrong. The advantage of turning "autoload EXP" on is that there is one less thing to do when running GSAS programs. Note that it is still possible to reverse changes, if archive files, but this may require more effort.
Iconify during GSAS
If this option is turned on, the main EXPGUI window is shrunk to an icon (minimized) while GSAS programs are running and EXPGUI is suspended. The author prefers this mode, since there is no reason to have the screen cluttered with EXPGUI when it can't be used, but this is an option so that the mode can be turned off by those people who find this behavior annoying.
Autostart GRWND New!
This option is available on Windows-95, -98 and -ME to deal with a operating system quirk that prevents the starting of the GRWND.EXE program, needed for graphics in GSAS programs such as POWPLOT, RAWPLOT, EXPEDT,... (this program is not needed for EXPGUI graphics, such as LIVEPLOT). It is not understood why this error happens or how to prevent it. One cure is to start this GRWND.EXE program before starting the GSAS program. If this option is selected, each time a GSAS program is started, a separate program TLIST.EXE is used to check if GRWND.EXE is running. If it is not, EXPGUI will start this program before starting the requested GSAS program.
Sort atoms by
Determines the order that atoms are displayed on the "Phase" pane Atoms may be displayed sorted by number, atom type, site multiplity, occupancy, or by x, y or z coordinate

New! Clicking on the heading above the atoms list cycles with the left mouse button cycles through the atom sort modes. Clicking with the right mouse button resets the atom sort mode to "number".

Sort histograms by
Determines the order that histograms are displayed on the Histogram, Scaling and Profile panes Histograms may be sorted by histogram number, histogram type, original bank number, or diffraction angle/wavelength
Multiple hist. selection
When this mode is off, it is possible to modify parameters and refinement flags for only a single histogram. For other settings, it is possible to modify parameters and flags for groups of histograms (see help for Mouse actions). It does not make sense, however, to globally modify instrument-related parameters and flags for different histogram types. So global actions can be limited to a single class of histogram types (e.g. TOF, CW Neutron,...), which allows these parameters to be set for groups of similar histograms. Thus, if this mode is set to "All" the Histogram and Profile panes are disabled.
Override backspace
This option is available in UNIX only, as there are different ways that backspace can be implemented. When option is set as "On," the backspace key is overridden to send a "delete" character. If backspace does not work in a program such as EXPEDT, change try the other setting for this option.
Set Screen Font New!
This menu changes the fonts used in most sections of EXPGUI. Note that this setting can be saved with the SaveOptions menu option (below) so that EXPGUI automatically starts with the chosen font.
Show EXPTOOL output
Normally EXPGUI does not show the output from EXPTOOL, when actions like adding atoms, phases or histograms is performed. If an error is detected, the output is shown. If there are problems with adding phases, atoms, histograms... and a window showing an error does not appear, this option should be set to "on" so the output from EXPTOOL is always shown.
Save the current values for "Override backspace", "Sort atoms by", "Sort histograms by", "archive EXP", "Autoload EXP", "Set Screen Font", and "Iconify during GSAS" in file ~/.gsas_config (or c:\gsas.config on Windows).
Used to set options for LIVEPLOT, for example, the histogram to be plotted
EXPGUI Screen snapshot

C.3 Powder Menu

This menu contains links to GSAS programs used for powder diffraction analysis.
Run GSAS experiment editor (shortcut Alt-E)
Powder data preparation (shortcut Alt-P)
Run GSAS experiment editor (shortcut Alt-G)
Display powder patterns
Plot powder data
Fit a TOF vanadium scattering spectrum
Normalize a TOF spectrum
bkgedit New!
Invokes the BKGEDIT program to fit a background function to a set of fixed background points.
excledt New!
Invokes the EXCLEDT program to set the upper and lower limits for a histogram, as well as edit excluded regions.
EXPGUI Screen snapshot

C.4 Single Crystal Menu

This menu contains links to GSAS programs used for single-rystal diffraction analysis.
Run GSAS experiment editor (shortcut Alt-E)
Run GSAS experiment editor (shortcut Alt-G)
Single crystal absorption
Sort and merge single crystal data
Prepare generic single crystal data
EXPGUI Screen snapshot

C.5 Graphics Menu

This menu contains links to several GSAS and two non-GSAS (LIVEPLOT, and widplt) programs used for graphical display of data and results.
Display Fourier maps (set Fourier options in EXPEDT and then compute with FOURIER
Display polefigures
Display powder patterns
Draw crystal structure
Plot powder data
Generate Fourier map
Search Fourier map for peaks
Invokes the LIVEPLOT program to create a plot of powder data with zooming, automatic update and other nice features.
Create a VRML 3-D file for viewing with 3rd party software
Displays the FWHM as a function of Q, 2Theta,... for UVWXY values input or read from an EXP file
EXPGUI Screen snapshot

C.6 Results Menu

This menu contains links to several GSAS and one non-GSAS (lstview) programs used for analysis of results.
Thermal parameter analysis
Distance/angle calculations
List reflection data
Molecular geometry calculations
List powder histogram data
HKL Intensity statistics
Compute reflection resuduals
Computes the chemical composition of a unit cell accounting for site multiplicies and occupancies
Create a box with scrollbars containing the current .LST file
Fits torsion angle distributions, particularly in peptide chains, for use in restraints.
EXPGUI Screen snapshot

C.7 Calculations Menu

This menu contains programs for useful crystallographic computations.
Transform unit cell
Compute f, f', f'' and mu/rho for an element for a range of x-ray wavelengths
Unit cell reduction
Space group symbol interpreter
Unique molecule assembler
EXPGUI Screen snapshot

C.8 Import/Export Menu

This menu contains utilities for importing information into GSAS and exporting.
Prepare a .XTL format file of atomic positions. This file is used in MSI software such as Cerius and InsightII.
Prepare IUCr crystallographic information (CIF) file
Prepare HKL tables
Prepare atom parameter tables
Convert a standard ASCII file to the direct access format used by GSAS (and for UNIX, the reverse)
Prepare CAD4 single crystal data
Convert a powder diffraction data file from DBWS format
Convert an energy dispersive diffractogram data file from NSLS X17b
Prepare Siemens/Brucker P3R3 single crystal data
Prepare generic single crystal data
Import (using GSAS2PDB & EXPEDT) and export coordinates (for macromolecular phases) to/from Protein Data Base files
Exports a GSAS reflection file to ASCII for use in non-GSAS programs
Imports an ASCII reflection file to the GSAS binary format
EXPGUI Screen snapshot

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$Revision: 708 $ $Date: 2009-12-04 23:10:41 +0000 (Fri, 04 Dec 2009) $