Changeset 1166 for trunk/doc/expgui.html

Aug 17, 2011 6:17:04 PM (10 years ago)

bring sandbox changes over to main release

1 edited


  • trunk/doc/expgui.html

    r973 r1166  
    1717A Graphical User Interface for
    18 <A Href="">
     18<A Href="">
    2020<HR noshade width="75%" size="2" align="center">
    3535EXPGUI is a graphical interface for the
    36 Los Alamos
    37 <A Href="">
    38 GSAS</A> package.
     36<A Href="">GSAS</A>
     37package, developed at Los Alamos and maintained now at Argonne.
    3938EXPGUI does two things:
    4039it can be used to directly modify the GSAS
    6059<TH><A Href="expgui4.html">Scaling info</A></TH>
    6160<TH><A Href="expgui5.html">Profile terms</A></TH>
    62 <TH><A Href="expgui6.html">Constraints</A></TH>
     61<TH><A Href="expgui6.html">Constraints & Restraints</A></TH>
     64<TH><A Href="expgui6A.html">Rigid Bodies</A></TH>
    6565<TH><A Href="expgui7.html">Preferred Orientation</A></TH>
    6666<TH><A Href="expguic.html">Menus</A></TH>
    117117A.C. Larson and R.B. Von Dreele, "General Structure Analysis System (GSAS)",
    118118Los Alamos National Laboratory Report LAUR 86-748 (2000).
    119 <A HREF="">
     120  HREF="">
    120121[link to PDF copy of manual]
    154155are used. The File/Save operation is done automatically before any GSAS
    155156programs, such as GENLES or EXPEDT, are run.
     158<A name="badexp">
     159The GSAS refinement program, GENLES, will sometimes "blow up", where the
     160  program changes varied parameters to values very far from their
     161  correct values. This occurs when parameters are highly correlated,
     162  are refining to values that are not allowed, or some of the refined parameters have
     163  very little impact on the quality of the fit. When this happens,
     164  invalid values are written to the GSAS experiment file that contain
     165  either asterisks (****) or the string "NAN" (not a number). Such
     166  files cannot be used for additional GENLES runs.
     167  <P>
     168  When EXPGUI reads a .EXP file it scans it for evidence of a previous
     169  failure of a GENLES refinement and warns if a problem is
     170  noted. Please note that this scan is not perfect and occasionally
     171  you may be warned in cases where the file is fine (if possible,
     172  please send such .EXP file to Brian Toby so this scan can be improved.)
     173  When such a "bad" .EXP file is located, one can "revert" to an
     174  archived copy of a previous experiment file (with suffix .Oxx). This
     175  can be done with the Revert menu item in the File menu. Note that
     176clicking on a file in the file selection window causes it to be
     177scanned and shows the status of that refinement. Also note that
     178usually the last good archived file has settings that will produce the same bad
     179refinement, so it is necessary to either revert further back, or to
     180change the refinement options before running GENLES.
    476501The INSTEDIT utility is used to edit or create an instrument parameter file.
    477 At this time it can only be used to edit files for
    478 constant-wavelength data. The utility can be started from the "Edit File"
    479 button in the
     502The utility can be started from the "Edit File" button in the
    480503<A HREF="expgui3.html#AddHist">"Add New Histogram"</A> dialog, or from the
    481 the "instedit" option in the Powder menu. In the latter case, the user
    482 is given the chance to select an input file. If no file is selected,
    483 a new, empty, file is created. An example INSTEDIT window appears below.
     504the "instedit" option in the Powder menu. Alternately, to create a new
     505  instrument parameter file, choose Powder menu option "New InstParm
     506  file". (It is also possible
     507  to create a new file using the standard instedit by selecting
     508  "Cancel" when asked for an input file.)
     509An example INSTEDIT window appears below.
    485511<img SRC="instedit1.gif" align=RIGHT alt="EXPGUI Screen snapshot">
    593619records can slow the GSAS programs
    594620(this is less of a problem on faster computers). For these reasons, it may be
    595 a good idea to prune the older history records from the file. If more than 100
    596 history records are found in an experiment file, EXPGUI suggests that the
    597 older history entries be deleted. Alternately the File/EraseHistory command
    598 can be used to invoke the this option.
     621a good idea to prune the older history records from the file.
     622The File/EraseHistory command can be used to invoke the this option.
    600624On the dialog the number of history records to be retained is specified.
    681705<A name=tcltk>
    683 <A Href="">
     707<A Href="">
    686 <A Href="">
     710<A Href="">
    687711Tcl/Tk program</A> is a platform-independent scripting language that is
    688712used to implement most of EXPGUI. This software is available for free
    689 and must be loaded in order to use EXPGUI. See the
    690 installation notes for
    691 <A HREF="expgui_Win_readme.html">Windows</A>,
    692 and for
    693 <A HREF="expgui_Unix_readme.html">UNIX</A> for information on how to do this.
     713and must be loaded in order to use EXPGUI. A somewhat out of date
     714version of Tcl/Tk (8.4) is distributed with EXPGUI (ncnrpack.exe, etc.) but
     715more recent versions can be used, but note that the BLT package (see
     716below) is needed for all features of EXPGUI.
    694717While learning Tcl/Tk is a great thing to do, it is not a requirement
    695718for using or installing EXPGUI.
    697 <A name=winexec>
    698 <H3>
    699 WINEXEC</H3>
    700 <UL>
    701 The WINEXEC package is needed under Windows-95 and its offspring
    702 (-98 and -ME). See the <A HREF="expgui_Win_readme.html">Windows installation
    703 notes</A> for more details.
    704 </UL>
    706720<A name=blt>
    715729If this is the case, a message,
    716730"BLT Setup Error: could not access a Blt_ routine...", will be displayed.
    717 This is most common in UNIX and is discussed further in the
    718 <A HREF="expgui_Unix_readme.html">UNIX installation notes</A>. Also see
    719 <A HREF="">
    721 </A> for more information on installation of BLT.
     731Use of the ncnrpack file distributed with EXPGUI usually avoids this problem.
    729 <A HREF="">Hume
     739<A HREF="">Hume
    731741Linear Algebra Tcl Package,
    732 <A HREF="">
     742<A HREF="">
    734744is used by the BKGEDIT
    739749should not happen, since the package is included with the EXPGUI files.
    740750So if get this error you probably have an incomplete installation.
    741 Note that the La package requires Tcl/Tk version 8.1 or higher, so that if
    742 you are using an older version of Tcl/Tk, you will need to upgrade.
    743 See the installation instructions for
    744 <A HREF="expgui_Win_readme.html">Windows</A>,
    745 and for
    746 <A HREF="expgui_Unix_readme.html">UNIX</A> for more information on Tcl/Tk.
     753<A name=winexec>
     757The WINEXEC package was needed under Windows-95 and its offspring
     758(-98 and -ME). It was found in older versions of EXPGUI, but is no
     759  longer included.
    751764Praise to Larson and
    752 Von Dreele for GSAS, <A HREF="">Ousterhout</A>
     765Von Dreele for GSAS, <A HREF="">John Ousterhout</A>
    753766for Tcl/Tk,
    754 Przemek Klosowski</A>
     767Przemek Klosowski
    755768for convincing me to learn Tcl/Tk
    756 and Jonathan Wasserman for helping get this project started.
    757 Thanks also to
     769and Jonathan Wasserman for helping me get this project started.
     770Thanks also to
     771Charles Lake of Indiana University of PA for working on many recent additions to EXPGUI, including the
     772bond-distance restraints module and the (soon to come) rigid body editor;
    758773Pamela Whitfield of the NRC (Canada) for writing large
    759774sections of the
    763778code and to John Cowgill for the "Export to GRACE" code.
    765 <A Href="">
     780<A Href="">
    767782is written by Allen C. Larson and Robert B. Von Dreele while at
    770785<A HREF=""></A>
    771786EXPGUI was written by Brian H. Toby while at the NIST Center for Neutron Research,
    772 <A HREF="MAILTO:Brian.Toby@ANL.GOV">Brian.Toby@ANL.GOV</A>
    773 with help from Jonathan Wasserman.
     787<A HREF="MAILTO:Brian.Toby@ANL.GOV">Brian.Toby@ANL.GOV</A>.
    788 <P>The author of EXPGUI is a U.S. Government employee which means that
     802<P>EXPGUI was written by a U.S. Government employee, which means that
    789803EXPGUI is not subject to copyright. Have fun with it. Modify it. Please write
    790804new sections and make them available to the rest of the world.
    793807expressed or implied, or assumes any liability or responsibility
    794808for the use of this information or the software described
    795 here. Brand names cited herein are used for
    796 identification purposes and do not constitute an endorsement by NIST.
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