C. Menu Contents

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.

expnam

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.

Save

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.

EraseHistory

Deletes old history records to speed reading of the .EXP file.

convert

Convert a standard ASCII file to the direct access format used by GSAS (and for UNIX, the reverse)

exit

Exit EXPGUI (shortcut Alt-X or ^C)

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 prior to each save or run of EXPEDT. Each time a file is saved a note is placed in the .LST file so that the saved file name can be associated with the refinement stage.

UNIX: Old .EXP files are saved in a compressed file named [expnam].EXP.xxx.gz where xxx = 000, 001..., if the the gzip program can be run by EXPGUI, or in an uncompressed file named [expnam].EXP.xxx if gzip is not available.

Archived files can be loaded by using the File/Open (expnam) command: set the "Include Archived Files" checkbox, then select the file to be loaded. When an archived file is read, either the same experiment name can be used. In which case the archived file will replace the current version of the experiment file, or the archived file can be saved under a new name.

Windows: Old .EXP files are saved in a compressed form in a file named [expnam].ZIP, if program PKZIP.EXE is found in the same directory where EXPGUI is installed (typically c:\gsas\expgui). To read the archived files, you will need to use PKZIP or WINZIP to extract and rename them. If PKZIP is not installed, the files are archived by renaming them [expnam]!xxx.EXP. These archived files can be read directly by EXPGUI, but you are suggested to save them under a new name using the File/"Save As" option.

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 mode is on, 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.

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

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.

Show EXPTOOL output

Normally EXPGUI does not show the output from EXPTOOL, when actions like adding atoms, phases or histograms is performed. If there are problems, this option should be set to "on" so the error can be determined.

SaveOptions

Save the current values for "Override backspace", "Sort atoms by", "Sort histograms by", "archive EXP", "Autoload EXP", and "Iconify during GSAS" in file ~/.gsas_config (c:\.gsas_config on Windows).

liveplot_options

Used to set options for LIVEPLOT, for example, the histogram to be plotted

C.3 Powder Menu

This menu contains links to GSAS programs used for powder diffraction analysis.

expedt

Run GSAS experiment editor (shortcut Alt-E)

powpref

Powder data preparation (shortcut Alt-P)

genles

Run GSAS experiment editor (shortcut Alt-G)

powplot

Display powder patterns

rawplot

Plot powder data

fitspec

Fit a TOF vanadium scattering spectrum

tofnorm

Normalize a TOF spectrum

bkgedit

Invokes the BKGEDIT program to fit a background function to a set of fixed background points.

C.4 Single Crystal Menu

This menu contains links to GSAS programs used for single-rystal diffraction analysis.

expedt

Run GSAS experiment editor (shortcut Alt-E)

genles

Run GSAS experiment editor (shortcut Alt-G)

scabs

Single crystal absorption

scmerge

Sort and merge single crystal data

sxtldata

Prepare generic single crystal data

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.

forplot

Display Fourier maps (set Fourier options in EXPEDT and then compute with FOURIER

polfplot

Display polefigures

powplot

Display powder patterns

ortep

Draw crystal structure

rawplot

Plot powder data

fourier

Generate Fourier map

forsrh

Search Fourier map for peaks

liveplot

Invokes the LIVEPLOT program to create a plot of powder data with zooming, automatic update and other nice features.

vrstplot

Create a VRML 3-D file for viewing with 3rd party software

widplt

Displays the FWHM as a function of Q, 2Theta,... for UVWXY values input or read from an EXP file

C.6 Results Menu

This menu contains links to several GSAS and one non-GSAS (lstview) programs used for analysis of results.

bijcalc

Thermal parameter analysis

disagl

Distance/angle calculations

reflist

List reflection data

geometry

Molecular geometry calculations

hstdmp

List powder histogram data

istats

HKL Intensity statistics

rcalc

Compute reflection resuduals

composition

Computes the chemical composition of a unit cell accounting for site multiplicies and occupancies

lstview

Create a box with scrollbars containing the current .LST file

C.7 Calculations Menu

This menu contains programs for useful crystallographic computations.

cllchg

Transform unit cell

fprime

Compute f, f', f'' and mu/rho for an element for a range of x-ray wavelengths

rducll

Unit cell reduction

spcgroup

Space group symbol interpreter

unimol

Unique molecule assembler

C.8 Import/Export Menu

This menu contains utilities for importing information into GSAS and exporting.

exp2xtl

Prepare a .XTL format file of atomic positions. This file is used in MSI software such as Cerius and InsightII.

gsas2cif

Prepare IUCr crystallographic information (CIF) file

hklsort

Prepare HKL tables

pubtable

Prepare atom parameter tables

convert

Convert a standard ASCII file to the direct access format used by GSAS (and for UNIX, the reverse)

cad4rd

Prepare CAD4 single crystal data

dbwscnv

Convert a powder diffraction data file from DBWS format

x17bcnv

Convert an energy dispersive diffractogram data file from NSLS X17b

p3r3data

Prepare Siemens/Brucker P3R3 single crystal data

sxtldata

Prepare generic single crystal data