Changeset 1225

Timestamp:

11/08/2012 01:42:25 PM (4 months ago)

Author:

toby

Message:

update to latest, with Fourier & f'/f

Location:

trunk

Files:

• anomal.tcl (modified) (5 diffs)
• chemrest.tcl (modified) (2 diffs)
• doc/3a.gif (modified) (previous)
• doc/expgui.html (modified) (6 diffs)
• doc/expgui3.html (modified) (2 diffs)
• doc/expgui6.html (modified) (4 diffs)
• doc/expgui6R.html (modified) (2 diffs)
• doc/expgui_Unix_readme.html (modified) (1 diff)
• doc/expgui_Win_readme.html (modified) (5 diffs)
• doc/expgui_intro.html (modified) (1 diff)
• doc/expguic.html (modified) (3 diffs)
• doc/gsas+expgui.html (modified) (3 diffs)
• doc/gsas2cif.html (modified) (1 diff)
• doc/liveplot.html (modified) (3 diffs)
• doc/osx.html (modified) (2 diffs)
• doc/revlog.html (modified) (1 diff)
• doc/win_old_notes.html (modified) (3 diffs)
• doc/wishlist.html (modified) (1 diff)
• expgui (modified) (6 diffs)
• export_drawxtl.tcl (modified) (14 diffs)
• gsascmds.tcl (modified) (1 diff)
• gsasmenu.tcl (modified) (2 diffs)
• import_cif.tcl (modified) (1 diff)
• readexp.tcl (modified) (7 diffs)

trunk/anomal.tcl

@@ -15 +15 @@
      set ::anom_wave [histinfo $histlbl lam1]
      foreach test $::expmap(powderlist) {
-             puts "[histinfo $test lam1] versus $::anom_wave"
+             #puts "[histinfo $test lam1] versus $::anom_wave"
              if {[histinfo $test lam1] == $::anom_wave} {
                 lappend ::anom_list $test
@@ -42 +42 @@
              set ::anom_fp($::anom_atomcount) [lindex $temp 1]
              set ::anom_f2p($::anom_atomcount) [lindex $temp 2]
-             puts "$::anom_lbl($::anom_atomcount) $::anom_fp($::anom_atomcount) $::anom_f2p($::anom_atomcount)"
+             #puts "$::anom_lbl($::anom_atomcount) $::anom_fp($::anom_atomcount) $::anom_f2p($::anom_atomcount)"
      }
 }
@@ -56 +56 @@
 
      grid [frame $anomal.list -bd 2 -relief groove] -row 0 -column 0 -sticky news
-     grid [label $anomal.list.lbl1 -text "The anomalous dispersion terms will be set for the following histograms\n with wavelength $::anom_wave angstroms:"] -row 0 -column 0
+     grid [label $anomal.list.lbl1 -text "The anomalous dispersion terms will be set for x-ray histograms\n with wavelength $::anom_wave angstroms:"] -row 0 -column 0
      grid [label $anomal.list.lbl1a -text "$::anom_list"] -row 1 -column 0
 
      grid [frame $anomal.con -bd 2 -relief groove] -row 5  -column 0 -sticky news
      grid [button $anomal.con.save  -width 8 -text "Save"  -command {anomalous_save}] -column 0 -row 4 -padx 3
-     grid [button $anomal.con.abort -width 8 -text "abort" -command {anomalous_abort}] -column 1 -row 4 -padx 3
+     grid [button $anomal.con.abort -width 8 -text "Cancel" -command {anomalous_abort}] -column 1 -row 4 -padx 3
 
      grid [frame $anomal.warning -bd 2 -relief groove] -row 7 -column 0 -sticky news
@@ -86 +86 @@
 proc anomalous_save {args} {
      set histnum $::expgui(curhist)
-     puts $histnum
+     #puts $histnum
      set histlbl [lindex $::expmap(powderlist) $histnum]
-     puts $histlbl
+     #puts $histlbl
      set x ""
      set atomcount 0
@@ -95 +95 @@
              lappend x "$::anom_lbl($atomcount) $::anom_fp($atomcount) $::anom_f2p($atomcount)"
      }
-     puts $x
+     #puts $x
      foreach test $::anom_list {
           histinfo $test anomff set $x

trunk/chemrest.tcl

@@ -293 +293 @@
 # show a box as yellow, if an invalid number is entered
 proc ChemUpdateRow {var index mode} {
+    if $::expcons(DisableChemWeightsTrace) return
     set num $index
-    if $::expcons(DisableChemWeightsTrace) return
     set weight [string trim $::ChemWeights($num)]
     set box $::expcons(ChemConstBox)
@@ -363 +363 @@
 }
 
-foreach item [trace vinfo ChemWeights] {
-    eval trace vdelete ChemWeights $item
-}
-trace variable ChemWeights w ChemUpdateRow 
-
+set ::ChemWeights(0) ""
+foreach item [trace vinfo ::ChemWeights] {
+    eval trace vdelete ::ChemWeights $item
+}
+trace variable ::ChemWeights w ChemUpdateRow 
+
+set ::expcons(ChemSum) ""
+set ::expcons(ChemSumESD) ""
 foreach item [trace vinfo expcons(ChemSum)] {
     eval trace vdelete expcons(ChemSum) $item

trunk/doc/expgui.html

@@ -16 +16 @@
 EXPGUI<BR>
 A Graphical User Interface for 
-<A Href="https://subversion.xor.aps.anl.gov/trac/EXPGUI/wiki/GSASIntro">
+<A Href="https://subversion.xray.aps.anl.gov/trac/EXPGUI/wiki/GSASIntro">
 GSAS</A>
 <HR noshade width="75%" size="2" align="center">
@@ -24 +24 @@
 <blockquote>
 For the impatient, see download/installation instructions for:
-<A HREF="https://subversion.xor.aps.anl.gov/trac/EXPGUI/wiki/InstallWindows">
+<A HREF="https://subversion.xray.aps.anl.gov/trac/EXPGUI/wiki/InstallWindows">
 Windows</A>,
-<A HREF="https://subversion.xor.aps.anl.gov/trac/EXPGUI/wiki/InstallOSX">
+<A HREF="https://subversion.xray.aps.anl.gov/trac/EXPGUI/wiki/InstallOSX">
 Mac (OS X)</A>, or 
-<A HREF="https://subversion.xor.aps.anl.gov/trac/EXPGUI/wiki/InstallLinux">
+<A HREF="https://subversion.xray.aps.anl.gov/trac/EXPGUI/wiki/InstallLinux">
 Linux</A>
 </blockquote>
@@ -34 +34 @@
 <P><P>
 EXPGUI is a graphical interface for the 
-<A Href="https://subversion.xor.aps.anl.gov/trac/EXPGUI/wiki/GSASIntro">GSAS</A>
+<A Href="https://subversion.xray.aps.anl.gov/trac/EXPGUI/wiki/GSASIntro">GSAS</A>
 package, developed at Los Alamos and maintained now at Argonne. 
 EXPGUI does two things: 
@@ -96 +96 @@
 <TH>&nbsp;</TH>
 </TR>
-<TR><TH BGCOLOR="#F0F0F0">Tutorials:</TH>
-<TH><A Href="https://subversion.xor.aps.anl.gov/EXPGUI/tutorials/tutorial3/index.html">
+<TR><TH BGCOLOR="#F0F0F0" rowspan=2>Tutorials:</TH>
+<TH><A Href="https://subversion.xray.aps.anl.gov/EXPGUI/tutorials/tutorial3/index.html">
 NIST<BR>Neutron data</A></TH>
-<TH><A Href="https://subversion.xor.aps.anl.gov/EXPGUI/tutorials/tutorial1/index.html">GSAS Manual<BR>Example #1 (TOF)</A></TH>
-<TH><A Href="https://subversion.xor.aps.anl.gov/EXPGUI/tutorials/tutorial2/index.html">GSAS Manual<BR>Example #2 (Garnet)</A></TH>
+<TH><A Href="https://subversion.xray.aps.anl.gov/EXPGUI/tutorials/tutorial1/index.html">GSAS Manual<BR>Example #1 (TOF)</A></TH>
+<TH><A Href="https://subversion.xray.aps.anl.gov/EXPGUI/tutorials/tutorial2/index.html">GSAS Manual<BR>Example #2 (Garnet)</A></TH>
+</TR>
+<TR>
+<TH><A Href="https://subversion.xray.aps.anl.gov/EXPGUI/tutorials/tutorial4/FapatitleExample.htm">
+Lab x-ray data<BR>(Fluoroapatite)</A></TH>
+<TH>&nbsp;</TH>
+<TH>&nbsp;</TH>
 </TR>
 <TR><TH BGCOLOR="#F0F0F0">Messages:</TH>
@@ -122 +128 @@
 Los Alamos National Laboratory Report LAUR 86-748 (2000).
 <A
-  HREF="https://subversion.xor.aps.anl.gov/EXPGUI/gsas/all/GSAS%20Manual.pdf">
+  HREF="https://subversion.xray.aps.anl.gov/EXPGUI/gsas/all/GSAS%20Manual.pdf">
 [link to PDF copy of manual]
 </A>
@@ -782 +788 @@
 code and to John Cowgill for the "Export to GRACE" code.
 <P>
-<A Href="https://subversion.xor.aps.anl.gov/trac/EXPGUI/wiki/GSASIntro">
+<A Href="https://subversion.xray.aps.anl.gov/trac/EXPGUI/wiki/GSASIntro">
 GSAS</A>
 is written by Allen C. Larson and Robert B. Von Dreele while at 

trunk/doc/expgui3.html

@@ -33 +33 @@
 <h3>A.3 Powder panel</h3> 
 <DL><DL>
-The Powder (was histogram) panel is used to edit background
+The Powder panel (previously called the Histogram panel) is used to edit background
 and diffractometer constants for powder histogram(s), as well as 
 set damping and refinement flags for these parameters.
@@ -280 +280 @@
 <img SRC="3a.gif" align=TEXTTOP alt="EXPGUI Screen snapshot">
 <blockquote>
-<br clear=all>
+
+<h3>A.3.8 Setting Resonant Scattering (Anomolous Dispersion) terms</h3> 
+<DL><DL>
+<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
+The button on the lower left of the Powder Panel, labeled "Edit
+  (Delta) f' and f''" is used to enter the anomolous dispersion
+  terms for x-rays.
+  These terms are automatically defined for elements near
+  standard x-ray tube wavelengths (Cu Kalpha, etc), but need to be
+  entered for synchrotron datasets when significant.
+<P>
+  They can be estimated from <A HREF="http://it.iucr.org/C/">
+  Volume C of the International Tables</A>. Alternately,
+  a Python program,
+  <A HREF="https://subversion.xray.aps.anl.gov/trac/pyFprime/">
+  pyFPRIME</A>, for estimating
+  these terms at arbitrary wavelengths can be run with a <A
+  href="http://11bm.xray.aps.anl.gov/absorb/absorb.php">web
+  interface</A> or can be downloaded and installed.
+<img SRC="3g1.png" align=TEXTTOP alt="EXPGUI Screen snapshot">
+</DL></DL>
+
 <hr>
 <TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>

trunk/doc/expgui6.html

@@ -46 +46 @@
 by grouping parameters so that a single shift (possibly scaled) is 
 applied to each parameter in the group.
-At this time the only constraints that can be set in EXPGUI are on atomic
-and profile profile (others can be set in EXPEDT).
-  EXPEDT offers many
-  other types of restraints as well.
-<P>
-Note that these constraints are only applied to shifts, but not to the
+At this time the only constraints that can be set in EXPGUI are on
+<a href="#AtomConstraints"><B>Atom Constraints</B></A> for normal phases,
+<a href="#MMConstraints"><B>Macromolecular Atom Constraints</B></A>
+  when a macromolecular phase is present, or
+<a href="#ProfileConstraints"><B>Peak Profile Constraints</B></A>.
+GSAS offers many other types of restraints, but these must be
+  accessed in EXPEDT.
+<P>
+Note that in GSAS these constraints are only applied to shifts, but not to the
 actual values. This means that, for example, 
 if two atoms 
@@ -70 +73 @@
 </DL></DL>
 <a name="AtomConstraints"></a>
-<H4>Atom Constraints</H4>
+<H4>A.6.1 Atom Constraints</H4>
 <DL><DL>
 The atom constraints editing panel appears below. Note that constraints can 
@@ -141 +144 @@
 
 <a name="MMConstraints"></a>
-<H4>Macromolecular Constraints</H4>
+<H4>A.6.2 Macromolecular Constraints</H4>
 <DL><DL>
 Constraints for a macromolecular phase can be entered on a 
@@ -154 +157 @@
 
 <a name="ProfileConstraints"></a>
-<H4>Profile Constraints</H4>
+<H4>A.6.3 Profile Constraints</H4>
 <DL><DL>
 The profile constraints editing panel appears below. Profile constraints

trunk/doc/expgui6R.html

@@ -60 +60 @@
 applied to each parameter in the group.
 <P>
-  The Restraints panel at present can be used to set up restraints on
-interatomic distances and atomic composition.  EXPEDT offers many
-  other types of restraints as well.
+  The Restraints panel can be used to set up restraints on
+  <a href="#DistanceRestraints"><B>Interatomic Distances</B></A> and
+  on <a href="#Chemical Restraints"><B>Atomic Composition</B></A>. Note
+  that the atomic composition constraints can be used to establish
+  quite complex constraints that account for charge balance or even
+  segregation of elements between phases. GSAS offers many other types
+  of restraints, but EXPEDT must be used to access them.
 </DL></DL>
 
 <a name="DistanceRestraints"></a>
-<H4>Distance Restraints</H4>
+<H4>A.7.1 Distance Restraints</H4>
 <DL><DL>
  When the distance restraints tab is first selected, the active
@@ -130 +134 @@
 </DL></DL>
 <a name="Chemical Restraints"></a>
-<H4>Chemical (or Compositional) Restraints</H4>
+<H4>A.7.2 Chemical (or Compositional) Restraints</H4>
 <DL><DL>
   Chemical constraints allow a model to be penalized if it moves away

trunk/doc/expgui_Unix_readme.html

@@ -29 +29 @@
 <B>Please note:</B>
 A new mechanism for installing GSAS & EXPGUI is now recommended. See
-<A HREF="https://subversion.xor.aps.anl.gov/trac/EXPGUI/wiki/InstallLinux">
+<A HREF="https://subversion.xray.aps.anl.gov/trac/EXPGUI/wiki/InstallLinux">
 this link</a>. If this method is used, EXPGUI or a python script can
 be used to update GSAS & EXPGUI quickly and easily. The information

trunk/doc/expgui_Win_readme.html

@@ -36 +36 @@
 <B>Please note:</B>
 A new mechanism for installing GSAS & EXPGUI is now recommended. See
-<A HREF="https://subversion.xor.aps.anl.gov/trac/EXPGUI/wiki/InstallWindows">
+<A HREF="https://subversion.xray.aps.anl.gov/trac/EXPGUI/wiki/InstallWindows">
 this link</a>. If this method is used, EXPGUI or a batch file can
 be used to update GSAS & EXPGUI quickly and easily.
@@ -57 +57 @@
 <a href="http://www.ncnr.nist.gov/xtal/software/gsas.html">GSAS (General Structure Analysis System)</a>
 and 
-<a href="https://subversion.xor.aps.anl.gov/EXPGUI/trunk/doc/expgui.html">EXPGUI</a>
+<a href="https://subversion.xray.aps.anl.gov/EXPGUI/trunk/doc/expgui.html">EXPGUI</a>
 will do so by downloading a single file that installs the GSAS programs, 
 the Tcl/Tk package (with some extensions), the EXPGUI scripts, as well as
@@ -93 +93 @@
 gsas+expgui.exe
 from 
-<a href="http://11bm.xor.aps.anl.gov/downloads/gsas/windows/">Argonne</a>
-(http://11bm.xor.aps.anl.gov/downloads/gsas/windows/)
+<a href="http://11bm.xray.aps.anl.gov/downloads/gsas/windows/">Argonne</a>
+(http://11bm.xray.aps.anl.gov/downloads/gsas/windows/)
 or 
 <a href="http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/gsas/public/gsas/windows/">
@@ -162 +162 @@
 a lot of testing)
 is found as a .tar or .zip file in 
-<A HREF="http://11bm.xor.aps.anl.gov/downloads/gsas/">
-  http://11bm.xor.aps.anl.gov/downloads/gsas/</A>.
+<A HREF="http://11bm.xray.aps.anl.gov/downloads/gsas/">
+  http://11bm.xray.aps.anl.gov/downloads/gsas/</A>.
 On the newest versions of Windows, support for .zip files is built in, but
 for older versions, you will need an unzip program, such as WinZip or pkZip.
@@ -176 +176 @@
 is distributed as
 <DL>
-<A HREF="http://11bm.xor.aps.anl.gov/downloads/gsas/">
-  http://11bm.xor.aps.anl.gov/downloads/gsas/</A>.
+<A HREF="http://11bm.xray.aps.anl.gov/downloads/gsas/">
+  http://11bm.xray.aps.anl.gov/downloads/gsas/</A>.
 </DL><P>
  and unpack it to subdirectory <tt>...\gsas\expgui\</tt>.

trunk/doc/expgui_intro.html

@@ -70 +70 @@
 Customization notes</A>
 <LI>
-<A HREF="https://subversion.xor.aps.anl.gov/EXPGUI/tutorials/tutorial3/index.html">
+<A HREF="https://subversion.xray.aps.anl.gov/EXPGUI/tutorials/tutorial3/index.html">
 A well-annotated CW neutron tutorial (Alumina).</A>
 <B><I>A very good place to start!</I></B>
 <LI>
-<A HREF="https://subversion.xor.aps.anl.gov/EXPGUI/tutorials/tutorial1/index.html">
+<A HREF="https://subversion.xray.aps.anl.gov/EXPGUI/tutorials/tutorial4/FapatitleExample.htm">
+A well-annotated Lab data tutorial (Fluoroapatite).</A>
+<B><I>Also a good place to start!</I></B>
+<LI>
+<A HREF="https://subversion.xray.aps.anl.gov/EXPGUI/tutorials/tutorial1/index.html">
 A TOF Tutorial Example (Nickel)</A>
 <LI>
-<A HREF="https://subversion.xor.aps.anl.gov/EXPGUI/tutorials/tutorial2/index.html">
+<A HREF="https://subversion.xray.aps.anl.gov/EXPGUI/tutorials/tutorial2/index.html">
 A CW Neutron Tutorial Example (Garnet)</A>
 </UL>

trunk/doc/expguic.html

@@ -273 +273 @@
 programs used for graphical display of data and results.
 <DL>
+<DT>Fourier<DD>Provides an interface to set up computation of
+  Fourier maps and compute them using program Fourier.
+  Also see the <A HREF="#DRAWxtl">Export to DRAWxtl</A> interface,
+  which can be used to set up, compute, export and display Fourier
+  maps. Note that a Fourier map can be set up for only one phase
+  at a time. 
+<DT>forsrh<DD>Search Fourier map for peaks
 <DT>forplot<DD>Display Fourier maps (set Fourier options in EXPEDT 
         and then compute with FOURIER
@@ -279 +286 @@
 <DT>ortep<DD>Draw crystal structure
 <DT>rawplot<DD>Plot powder data
-<DT>fourier<DD>Generate Fourier map
-<DT>forsrh<DD>Search Fourier map for peaks
 <DT>gsas2map<DD>Exports a Fourier map in formats used by other
   programs (for example Fox and DRAWxtl).
@@ -421 +426 @@
 program, CIF can be a useful exchange format. This routine provides a
 CIF with the current coordinates from one phase and not much else.
-<DT>export to DRAWxtl<DD>This writes a .STR file used in the DRAWxtl
-program and optionally launches DRAWxtl. 
+<a name="DRAWxtl"></a>
+<DT>export to DRAWxtl<DD>
+  <A HREF="http://www.lwfinger.net/drawxtl/">DRAWxtl</A>
+  is a very useful free program for display of structures and
+maps. This writes a .STR input file used in the DRAWxtl
+program and optionally launches DRAWxtl, if installed.
+While the control options offered by EXPGUI are relatively
+modest (display of polyhedra,
+selection for bonds to be drawn, display of Fourier contours), 
+once the DRAWxtl program is launched, the full range of DRAWxtl
+options can be accessed from that program's GUI. When a Fourier map
+contour is included, the Fourier parameters are set, the map is
+computed (program fourier) and is converted to the format needed by
+DRAWxtl (program gsas2map) automatically. 
 <DT>export to SHELX<DD>This writes coordinates for a selected phase in
 the .INS format used by SHELX and several other programs.

trunk/doc/gsas+expgui.html

@@ -21 +21 @@
 <B>Please note:</B>
 A new mechanism for installing GSAS & EXPGUI is now recommended. See
-<A HREF="https://subversion.xor.aps.anl.gov/trac/EXPGUI/wiki/InstallWindows">
+<A HREF="https://subversion.xray.aps.anl.gov/trac/EXPGUI/wiki/InstallWindows">
 this link</a>. If this method is used, EXPGUI or a batch file can
 be used to update GSAS & EXPGUI quickly and easily.
@@ -33 +33 @@
 <a href="http://www.ncnr.nist.gov/xtal/software/gsas.html">GSAS (General Structure Analysis System)</a>
 and 
-<a href="https://subversion.xor.aps.anl.gov/EXPGUI/trunk/doc/expgui.html">EXPGUI</a>
+<a href="https://subversion.xray.aps.anl.gov/EXPGUI/trunk/doc/expgui.html">EXPGUI</a>
 is available. This program uncompresses itself, copies the required files
 (including the Tcl/Tk files used in EXPGUI)
@@ -42 +42 @@
 <P>
 The self-installer can be downloaded as file gsas+expgui.exe from 
-<a href="http://11bm.xor.aps.anl.gov/downloads/gsas/windows/">Argonne</a>
-(http://11bm.xor.aps.anl.gov/downloads/gsas/windows/)
+<a href="http://11bm.xray.aps.anl.gov/downloads/gsas/windows/">Argonne</a>
+(http://11bm.xray.aps.anl.gov/downloads/gsas/windows/)
 or 
 <a href="http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/gsas/public/gsas/windows/">

trunk/doc/gsas2cif.html

@@ -33 +33 @@
 <BR>
 to export
-<A Href="https://subversion.xor.aps.anl.gov/trac/EXPGUI/wiki/GSASIntro">GSAS</A>
+<A Href="https://subversion.xray.aps.anl.gov/trac/EXPGUI/wiki/GSASIntro">GSAS</A>
 results
 <HR noshade width="75%" size="2" align="center">

trunk/doc/liveplot.html

@@ -455 +455 @@
 can be done in Windows by following these 
 <A
-HREF="https://subversion.xor.aps.anl.gov/trac/EXPGUI/wiki/InstallWindows#shortcut">instructions
+HREF="https://subversion.xray.aps.anl.gov/trac/EXPGUI/wiki/InstallWindows#shortcut">instructions
 to make a short cut</A>, but reference file <tt>.../expgui/liveplot</tt>
 rather than file <tt>.../expgui/expgui</tt>. Similar things can be
@@ -755 +755 @@
 <B>Combining LIVEPLOT with CMPR & LOGIC</B>
 If you have the 
-<A HREF="https://subversion.xor.aps.anl.gov/trac/CMPR">CMPR</A>
+<A HREF="https://subversion.xray.aps.anl.gov/trac/CMPR">CMPR</A>
 program installed on your computer, you can use superimpose on the 
 GSAS results the peaks for an arbitrary unit cell.
@@ -787 +787 @@
 software is located. The
 "Display a cell" option produces a window similar to the
-<A href="https://subversion.xor.aps.anl.gov/CMPR/trunk/doc/cmprdoc.html#editcell">
+<A href="https://subversion.xray.aps.anl.gov/CMPR/trunk/doc/cmprdoc.html#editcell">
 Edit Cell feature in CMPR</A>
 where allowed reflection positions are displayed for a set of unit cell 

trunk/doc/osx.html

@@ -27 +27 @@
   <B>Please note:</B>
 A new mechanism for installing GSAS & EXPGUI is now recommended. See
-<A HREF="https://subversion.xor.aps.anl.gov/trac/EXPGUI/wiki/InstallOSX">
+<A HREF="https://subversion.xray.aps.anl.gov/trac/EXPGUI/wiki/InstallOSX">
 this link</a>. If this method is used, EXPGUI or a python script can
 be used to update GSAS & EXPGUI quickly and easily.
@@ -84 +84 @@
 for the CPU type of your computer (to find out what you have 
 click on the "About This Mac" item in the Apple menu) from 
-<a href="http://11bm.xor.aps.anl.gov/downloads/gsas/macOSX/">
-  http://11bm.xor.aps.anl.gov/downloads/gsas/macOSX/</A>
+<a href="http://11bm.xray.aps.anl.gov/downloads/gsas/macOSX/">
+  http://11bm.xray.aps.anl.gov/downloads/gsas/macOSX/</A>
 <P>
 <DL><UL>

trunk/doc/revlog.html

@@ -33 +33 @@
     <P>
     This page has been superceeded by the Trac registry, see
-    <A HREF="https://subversion.xor.aps.anl.gov/trac/EXPGUI/timeline">
-    https://subversion.xor.aps.anl.gov/trac/EXPGUI/timeline</A>.
+    <A HREF="https://subversion.xray.aps.anl.gov/trac/EXPGUI/timeline">
+    https://subversion.xray.aps.anl.gov/trac/EXPGUI/timeline</A>.
     <HR><HR>
     Below is information on older revisions logged for changes to the EXPGUI source
     files, sorted by date. 
     See the
-    <A HREF="https://subversion.xor.aps.anl.gov/trac/EXPGUI/report">
+    <A HREF="https://subversion.xray.aps.anl.gov/trac/EXPGUI/report">
     View Tickets</A> section of the Trac site for active and closed
     projects. There is some older information on the 

trunk/doc/win_old_notes.html

@@ -1 +1 @@
 <HTML>
 <HEAD>
-   <TITLE>Windows Installation Notes for EXPGUI</TITLE>
+   <TITLE>OLD Windows Installation Notes for EXPGUI</TITLE>
    <meta name="keywords" content="crystallography, Rietveld, diffraction,
    GSAS, EXPGUI, Windows">
@@ -26 +26 @@
 <CENTER><H1>
 <HR noshade width="75%" size="2" align="center">
-Windows installation notes for 
+Old, out of date, Windows installation notes for 
 <A HREF="expgui.html">EXPGUI</A>
 <HR noshade width="75%" size="2" align="center">
@@ -57 +57 @@
 <P>
 <LI>Get 
-<A Href="https://subversion.xor.aps.anl.gov/trac/EXPGUI/wiki/GSASIntro">GSAS</A>
+<A Href="https://subversion.xray.aps.anl.gov/trac/EXPGUI/wiki/GSASIntro">GSAS</A>
 from one of the following sites:
 <DL><P>

trunk/doc/wishlist.html

@@ -34 +34 @@
 Information on desired (and completed) development tasks for EXPGUI
 are now captured as "Tickets" in the
-    <A HREF="https://subversion.xor.aps.anl.gov/trac/EXPGUI/">
+    <A HREF="https://subversion.xray.aps.anl.gov/trac/EXPGUI/">
 EXPGUI Trac system</A>. In particular, see the
-    <A HREF="https://subversion.xor.aps.anl.gov/trac/EXPGUI/timeline">
+    <A HREF="https://subversion.xray.aps.anl.gov/trac/EXPGUI/timeline">
     timeline of changes</A> and the 
-   <A HREF="https://subversion.xor.aps.anl.gov/trac/EXPGUI/report">
+   <A HREF="https://subversion.xray.aps.anl.gov/trac/EXPGUI/report">
     reports on Tickets</A>. Any other information on this page is no
 longer being updated -- though there are still some good ideas for

trunk/expgui

@@ -70 +70 @@
 set expgui(HistSelectList) {}
 # location for web pages, if not found locally
-set expgui(website) 11bm.xor.aps.anl.gov/expguidoc/
+set expgui(website) subversion.xray.aps.anl.gov/EXPGUI/trunk/doc/
 # default for archive mode = on
 set expgui(archive) 1
@@ -767 +767 @@
 # utility export routines for the export_*.tcl files:
 # make a box for export
-proc MakeExportBox {win title webref} {
+proc MakeExportBox {win title webref {bookmark ""}} {
     global expmap expgui
     catch {destroy $win}
@@ -783 +783 @@
     }
     # leave a place for format-specific items
-    pack [frame $win.special] -side top
-    pack [frame $win.but] -side top -fill x -expand yes
+    pack [frame $win.special] -side top -fill both -expand yes
+    pack [frame $win.but] -side top -fill x -expand no
     pack [button $win.but.1 -text Write -command "destroy $win"] -side left
     SetExportPhase [lindex $expmap(phaselist) 0] $win
@@ -790 +790 @@
             -command "set expgui(export_phase) 0;destroy $win"] -side left
     pack [button $win.but.help -text Help -bg yellow \
-            -command "MakeWWWHelp expgui.html ExportMSI"] \
+            -command "MakeWWWHelp expgui.html $bookmark"] \
             -side right
 }
@@ -3344 +3344 @@
             "source [file join $expgui(scriptdir) atomcons.tcl]; MakeRestraintsPane" \
             DisplayRestraintsPane \
-            0  expgui6.html ""}
+            0  expgui6R.html ""}
     {rbFrame   "Rigid Body" \
             "source  [file join $expgui(scriptdir) rigid.tcl]; MakeRBPane" \
@@ -4452 +4452 @@
         CIFselect $expgui(expfile)
     }
+    $expgui(fm).graphs.menu add cascade \
+        -menu  $expgui(fm).graphs.menu.fourier \
+        -label "Fourier"
+    menu $expgui(fm).graphs.menu.fourier
+    foreach num {1 2 3 4 5 6 7 8 9} {
+        $expgui(fm).graphs.menu.fourier add command -label "Setup phase $num" \
+            -command "EditFourier $num"
+    }
+    $expgui(fm).graphs.menu.fourier add command -label "run fourier prog" \
+        -command {runGSASwEXP fourier}
+
     # add the commands in expgui_menulist 
     foreach menu [array names expgui_menulist ] {

trunk/export_drawxtl.tcl

@@ -5 +5 @@
 set label "export to DRAWXTL (.str) file"
 set action export_drawxtl
+set ::DXTLcolorlist "White Red Green Blue Yellow Cyan Magenta Black Orange Brown Grey Silver White"
+set ::DXTL(bonds) 0
+set ::DXTL(coords) 1
+set ::DXTL(blackarrow) Green
+set ::DXTL(redarrow) Red
+foreach a {X Y Z} {
+    set ::DXTL(${a}dispMin) 0.0
+    set ::DXTL(${a}dispMax) 1.0
+}
+set ::DXTL(mtype) ""
+set ::DXTL(mfil) ""
+set ::DXTL(FourierRange) ""
+
 proc export_drawxtl {} {
     global expmap expgui
@@ -14 +27 @@
         return
     }
-    foreach t [trace vinfo expgui(export_phase)] {
-        eval trace vdelete expgui(export_phase) $t
-    }
-     MakeExportBox .export "Export coordinates to program DRAWXTL" ""
+    foreach t [trace vinfo ::expgui(export_phase)] {
+        eval trace vdelete ::expgui(export_phase) $t
+    }
+    MakeExportBox .export "Export coordinates to program DRAWXTL" ""
 #           "MakeWWWHelp expgui.html export"
 
-    # force the window to stay on top
-    putontop .export
     # trigger a quit on window delete
     wm protocol .export WM_DELETE_WINDOW {set expgui(export_phase) 0; destroy .export }
     set bx .export.special
-    global DXTL
-    if {[info global DXTL] == ""} {
-        set DXTL(bonds) 0
-        set DXTL(coords) 1
-        set DXTL(blackarrow) Green
-        set DXTL(redarrow) Red
-    }
     set row 1
     grid [label $bx.1 -text "Title:"] -column 1 -row $row -sticky e
-    grid [entry $bx.2 -textvariable DXTL(title) -width 40] \
+    grid [entry $bx.2 -textvariable ::DXTL(title) -width 40] \
         -row $row -column 2 -columnspan 5 -sticky w
-    set DXTL(title) [expinfo title]
+    set ::DXTL(title) [expinfo title]
     incr row
     grid [checkbutton $bx.3 -text "Include coordinates in .str file" \
-              -variable DXTL(coords)] \
+              -variable ::DXTL(coords)] \
         -row $row -column 1 -columnspan 5 -sticky w
     incr row
-    set DXTL(arrowbox) $bx.4
+    set ::DXTL(arrowbox) $bx.4
     grid [checkbutton $bx.4 -text "Display arrows for magnetic atoms" \
-              -variable DXTL(genarrows) -state disabled] \
+              -variable ::DXTL(genarrows) -state disabled] \
         -row $row -column 1 -columnspan 5 -sticky w
     incr row
-    set colorlist "White Red Green Blue Yellow Cyan Magenta Black Orange Brown Grey Silver White"
-    set DXTL(arrowcolorbox) $bx.4a
-    set DXTL(arrowcolorbox_row) $row
-    grid [frame $bx.4a] -sticky ew -row $DXTL(arrowcolorbox_row) \
+    set ::DXTL(arrowcolorbox) $bx.4a
+    set ::DXTL(arrowcolorbox_row) $row
+    grid [frame $bx.4a] -sticky ew -row $::DXTL(arrowcolorbox_row) \
         -column 1 -columnspan 5 
     grid [label $bx.4a.h -text "Arrow colors: "] -column 0 -row 1 -sticky w
     grid [label $bx.4a.bll -text "   generated by Black operator "] -column 0 -row 2
-    eval tk_optionMenu $bx.4a.bl DXTL(blackarrow) $colorlist
+    eval tk_optionMenu $bx.4a.bl ::DXTL(blackarrow) $::DXTLcolorlist
     grid $bx.4a.bl -column 2 -row 2
     grid [label $bx.4a.redl -text "  generated by Red operator "] -column 0 -row 3
-    eval tk_optionMenu $bx.4a.red DXTL(redarrow) $colorlist
+    eval tk_optionMenu $bx.4a.red ::DXTL(redarrow) $::DXTLcolorlist
     grid $bx.4a.red -column 2 -row 3
     incr row
@@ -74 +77 @@
     if {$app != ""} {
         set show normal
-        set DXTL(app) $appname
-        set DXTL(launch) 1
+        set ::DXTL(app) $appname
+        set ::DXTL(launch) 1
     } else {
         set show disabled
-        set DXTL(launch) 0
+        set ::DXTL(launch) 0
     }
     grid [checkbutton $bx.l -text "Launch DRAWxtl" \
-              -variable DXTL(launch) -state $show] \
+              -variable ::DXTL(launch) -state $show] \
         -row $row -column 1 -columnspan 5 -sticky w
     incr row
@@ -90 +93 @@
         incr row
         grid [label $bx.c.${v}1 -text "${V} min:"] -column 1 -row $row
-        grid [entry $bx.c.${v}2 -textvariable DXTL(${v}min) -width 4] -column 2 -row $row
-        grid [scale $bx.c.${v}3 -resolution 0.1 -variable DXTL(${v}min) \
+        grid [entry $bx.c.${v}2 -textvariable ::DXTL(${v}min) -width 4] -column 2 -row $row
+        grid [scale $bx.c.${v}3 -resolution 0.1 -variable ::DXTL(${v}min) \
                   -showvalue 0 -orient h -from -2 -to 1] -column 3 -row $row
-        set DXTL(${v}min) -0.1
+        set ::DXTL(${v}min) -0.1
         grid [label $bx.c.${v}4 -text " max:"] -column 4 -row $row
-        grid [entry $bx.c.${v}5 -textvariable DXTL(${v}max) -width 4] -column 5 -row $row
-        grid [scale $bx.c.${v}6 -resolution 0.1 -variable DXTL(${v}max) \
+        grid [entry $bx.c.${v}5 -textvariable ::DXTL(${v}max) -width 4] -column 5 -row $row
+        grid [scale $bx.c.${v}6 -resolution 0.1 -variable ::DXTL(${v}max) \
                   -showvalue 0 -orient h -from 0 -to 3] -column 6 -row $row
-        set DXTL(${v}max) 1.1
+        set ::DXTL(${v}max) 1.1
     }
     # atom type box
     grid [frame $bx.s -relief groove -bd 4] -row $row -column 0 -columnspan 5 -sticky nsew
+    grid rowconfigure $bx $row -weight 1
     grid [label $bx.s.0 -text "Atom representation" \
               -anchor w] -row 0 -column 0 -sticky w
@@ -108 +112 @@
               -yscrollcommand "$bx.s.scroll set" ] \
         -column 0 -row [incr row] -sticky nsew
+    grid rowconfigure $bx.s $row -weight 1
     grid columnconfig $bx.s 0 -weight 1
-    frame [set DXTL(lb) $bx.s.canvas.fr]
-    $bx.s.canvas create window 0 0 -anchor nw -window $DXTL(lb)
+    frame [set ::DXTL(lb) $bx.s.canvas.fr]
+    $bx.s.canvas create window 0 0 -anchor nw -window $::DXTL(lb)
     grid [scrollbar $bx.s.scroll \
               -command "$bx.s.canvas yview"] -sticky ns -row $row -column 1
@@ -116 +121 @@
     incr row
     grid [frame $bx.b -relief groove -bd 4] -row $row -column 0 -columnspan 5 -sticky ew
+    grid rowconfigure $bx $row -weight 1
     grid [frame $bx.b.0] -row 0 -column 0 -columnspan 7 -sticky ew
     grid [label $bx.b.0.1 -text "Bond List" \
@@ -126 +132 @@
               -yscrollcommand "$bx.b.scroll set" ] \
         -column 0 -row [incr row] -sticky nsew
+    grid rowconfigure $bx.b $row -weight 1
     grid columnconfig $bx.b 0 -weight 1
-    frame [set DXTL(Blst) $bx.b.canvas.fr]
-    $bx.b.canvas create window 0 0 -anchor nw -window $DXTL(Blst)
+    frame [set ::DXTL(Blst) $bx.b.canvas.fr]
+    $bx.b.canvas create window 0 0 -anchor nw -window $::DXTL(Blst)
     grid [scrollbar $bx.b.scroll \
               -command "$bx.b.canvas yview"] -sticky ns -row $row -column 1
-
-    trace variable expgui(export_phase) w SetDXTLatoms
-    SetDXTLatoms
+    # Fourier Box
+    incr row
+    grid [frame $bx.f -relief groove -bd 4] -row $row -column 0 -columnspan 5 -sticky nsew
+    grid [frame $bx.f.0] -column 0 -columnspan 3 -row 0 -sticky news
+    grid columnconfig $bx.f.0 0 -weight 1
+    grid [label $bx.f.0.l1 -text "Fourier display" \
+              -anchor w] -row 0 -column 0 -sticky w
+    set ::DXTL(FourierRange) "Range: unknown"
+    grid [label $bx.f.0.l2 -textvariable ::DXTL(FourierRange) \
+              -anchor w] -row 0 -column 1 -sticky e
+    grid [frame $bx.f.1] -column 0 -columnspan 3 -row 1 -sticky news
+    grid [frame $bx.f.2] -column 0 -columnspan 3 -row 2 -sticky news
+    grid [canvas $bx.f.canvas -relief sunk -bd 2 \
+              -scrollregion {0 0 5000 500} -width 250 -height 70 \
+              -yscrollcommand "$bx.f.scroll set" ] \
+        -column 0 -row 3 -sticky nsew
+    grid rowconfigure $bx $row -weight 1
+    grid rowconfigure $bx.f 3 -weight 1
+    grid columnconfig $bx.f 0 -weight 1
+    frame [set ::DXTL(fb) $bx.f.canvas.fr]
+    $bx.f.canvas create window 0 0 -anchor nw -window $::DXTL(fb)
+    grid [scrollbar $bx.f.scroll \
+              -command "$bx.f.canvas yview"] -sticky ns -row 3 -column 2
+    grid [button $bx.f.1.1 -text "Setup\nFourier" \
+              -command {EditFourier $::expgui(export_phase); SetupFourierButtons} \
+             ] -column 0 -row 0
+    grid [button [set ::DXTL(FourCompute) $bx.f.1.2] -text "Compute\nFourier" \
+              -command {DXTLwritegrd $expgui(export_phase)}] -column 1 -row 0
+    grid [label $bx.f.1.3 -text "Select\nMap"] -column 3 -row 0
+    set ::DXTL(fmenu) [tk_optionMenu $bx.f.1.4 ::DXTL(mtype) test]
+    grid $bx.f.1.4 -column 4 -row 0
+    grid [button [set ::DXTL(AddContour) $bx.f.1.5] -text "Add\nContour" \
+              -command AddContour] -column 5 -row 0
+    grid [frame $bx.f.1.f] -column 0 -columnspan 9 -row 1
+    grid [label $bx.f.1.f.0 -text "display\nlimits"] -column 0 -row 0
+    set col 0
+    foreach a {X Y Z} {
+        incr col
+        grid [label $bx.f.1.f.$col -text $a] -column $col -row 0
+        incr col
+        grid [entry $bx.f.1.f.$col -textvariable ::DXTL(${a}dispMin) \
+                  -width 6] -column $col -row 0
+        incr col
+        grid [entry $bx.f.1.f.$col -textvariable ::DXTL(${a}dispMax) \
+                  -width 6] -column $col -row 0
+    }
+    set ::DXTL(contours) 0
+    trace variable ::expgui(export_phase) w OnNewFourierPhase
+    OnNewFourierPhase
     # this appears to be needed by OSX
     ResizeWin .export
+    # force the window to stay on top
+    putontop .export
+    SetDXTLatoms
 
     # Wait for the Write or Quit button to be pressed
@@ -161 +217 @@
         # title info from GSAS title & phase title
         puts $fp "REM  created by EXPGUI from $expgui(expfile) on [clock format [clock seconds]]"
-        puts $fp "title \"$DXTL(title)\""
-        puts $fp "pack $DXTL(xmin) $DXTL(xmax) $DXTL(ymin) $DXTL(ymax) $DXTL(zmin) $DXTL(zmax)"
+        puts $fp "title \"$::DXTL(title)\""
+        puts $fp "pack $::DXTL(xmin) $::DXTL(xmax) $::DXTL(ymin) $::DXTL(ymax) $::DXTL(zmin) $::DXTL(zmax)"
         puts $fp "edges 0.02 Black"
         puts $fp "phong 1.0 30."
         foreach type [array names typelist] {
-            if {$DXTL(display_$type) == "sphere"} {
-                puts $fp "sphere $type $DXTL(radius_$type) $DXTL(color_$type)"
-            } elseif {$DXTL(display_$type) == "polyhedron"} {
-                puts $fp "polysz $type $DXTL(radius_$type) $DXTL(color_$type)"
-            } elseif {$DXTL(display_$type) == "ellipsoid"} {
-                puts $fp "ellipcolor $type * $DXTL(color_$type)"
+            if {$::DXTL(display_$type) == "sphere"} {
+                puts $fp "sphere $type $::DXTL(radius_$type) $::DXTL(color_$type)"
+            } elseif {$::DXTL(display_$type) == "polyhedron"} {
+                puts $fp "polysz $type $::DXTL(radius_$type) $::DXTL(color_$type)"
+            } elseif {$::DXTL(display_$type) == "ellipsoid"} {
+                puts $fp "ellipcolor $type * $::DXTL(color_$type)"
             }
         }
-        if {$DXTL(coords)} {
+        if {$::DXTL(coords)} {
             # write out cell parameters
             puts -nonewline $fp "cell"
@@ -204 +260 @@
             puts $fp "import gsas [file tail $expgui(expfile)] $phase"
         }
-        for {set i 1} {$i <= $DXTL(bonds)} {incr i} {
-            puts $fp "bond $DXTL(ba_$i) $DXTL(bb_$i) $DXTL(bw_$i) $DXTL(bmin_$i) $DXTL(bmax_$i) $DXTL(bc_$i)"
+        for {set i 1} {$i <= $::DXTL(bonds)} {incr i} {
+            puts $fp "bond $::DXTL(ba_$i) $::DXTL(bb_$i) $::DXTL(bw_$i) $::DXTL(bmin_$i) $::DXTL(bmax_$i) $::DXTL(bc_$i)"
         }
         # list arrows, when requested
         if {[lindex $expmap(phasetype) [expr {$phase - 1}]] != 1 && \
-                $DXTL(genarrows)} {
+                $::DXTL(genarrows)} {
             DXTLwriteArrows $fp $phase
         }
+        DXTLwriteFourierCommands $fp
         puts $fp "END"
         close $fp
-        if {$DXTL(launch)} {
-            exec $DXTL(app) $filnam &
+        if {$::DXTL(launch)} {
+            exec $::DXTL(app) $filnam &
         }
     } errmsg] {
@@ -224 +281 @@
                 -message "File [file tail $filnam] was written"
     }
-    catch {unset DXTL}
+    #catch {unset DXTL}
     foreach t [trace vinfo expgui(export_phase)] {
         eval trace vdelete expgui(export_phase) $t
@@ -245 +302 @@
 # add atoms to atom representation list
 proc SetDXTLatoms {args} {
-    global DXTL expgui expmap
-    set colorlist "White Red Green Blue Yellow Cyan Magenta Black Orange Brown Grey Silver White"
-    eval destroy [winfo children $DXTL(lb)]
-    eval destroy [winfo children $DXTL(Blst)]
-    set DXTL(bonds) 0
+    global expgui expmap
+    eval destroy [winfo children $::DXTL(lb)]
+    eval destroy [winfo children $::DXTL(Blst)]
+    set ::DXTL(bonds) 0
     if {$expgui(export_phase) == 0} {return}
     set phase $expgui(export_phase)
@@ -259 +315 @@
     }
     if {[lindex $expmap(phasetype) [expr {$phase - 1}]] == 1} {
-        set DXTL(genarrows) 0
-        $DXTL(arrowbox) configure -state disabled
-        grid forget $DXTL(arrowcolorbox) 
+        set ::DXTL(genarrows) 0
+        $::DXTL(arrowbox) configure -state disabled
+        grid forget $::DXTL(arrowcolorbox) 
     } else {
-        set DXTL(genarrows) 1
-        $DXTL(arrowbox) configure -state normal
-        grid $DXTL(arrowcolorbox) -sticky ew -row $DXTL(arrowcolorbox_row) \
+        set ::DXTL(genarrows) 1
+        $::DXTL(arrowbox) configure -state normal
+        grid $::DXTL(arrowcolorbox) -sticky ew -row $::DXTL(arrowcolorbox_row) \
             -column 1 -columnspan 5
     }
     catch {unset typelist}
-    set DXTL(title)  [phaseinfo $phase name]
+    set ::DXTL(title)  [phaseinfo $phase name]
     foreach atom $expmap(atomlist_$phase) {
         set typelist([atominfo $phase $atom type]) 1
     }
-    set DXTL(typelist) [array names typelist]
+    set ::DXTL(typelist) [array names typelist]
     set row 0
-    grid [label $DXTL(lb).l$row -text "type " -bg yellow\
+    grid [label $::DXTL(lb).l$row -text "type " -bg yellow\
              ] -column 0 -row $row  -sticky ew
-    grid [label $DXTL(lb).d$row -text " representation " -bg yellow
+    grid [label $::DXTL(lb).d$row -text " representation " -bg yellow
          ] -column 1 -row $row -sticky ew
-    grid [label $DXTL(lb).e$row -text " radius " -bg yellow\
+    grid [label $::DXTL(lb).e$row -text " radius " -bg yellow\
              ] -column 2 -row $row -sticky ew
-    grid [label $DXTL(lb).c$row -text " color " -bg yellow\
+    grid [label $::DXTL(lb).c$row -text " color " -bg yellow\
              ] -column 3 -row $row -sticky ew
     foreach type [array names typelist] {
         incr row
-        grid [label $DXTL(lb).l$row -text $type] -column 0 -row $row
-        tk_optionMenu $DXTL(lb).d$row DXTL(display_$type) sphere polyhedron ellipsoid none
-        grid $DXTL(lb).d$row -column 1 -row $row
-        grid [entry $DXTL(lb).e$row -textvariable DXTL(radius_$type) \
+        grid [label $::DXTL(lb).l$row -text $type] -column 0 -row $row
+        tk_optionMenu $::DXTL(lb).d$row ::DXTL(display_$type) sphere polyhedron ellipsoid none
+        grid $::DXTL(lb).d$row -column 1 -row $row
+        grid [entry $::DXTL(lb).e$row -textvariable ::DXTL(radius_$type) \
                 -width 5] -column 2 -row $row
-        eval tk_optionMenu $DXTL(lb).c$row DXTL(color_$type) $colorlist
-        grid $DXTL(lb).c$row -column 3 -row $row
-        set DXTL(display_$type) sphere
-        set DXTL(radius_$type) 0.2
-        set DXTL(color_$type) [lindex $colorlist $row]
-    }
+        eval tk_optionMenu $::DXTL(lb).c$row ::DXTL(color_$type) $::DXTLcolorlist
+        grid $::DXTL(lb).c$row -column 3 -row $row
+        set ::DXTL(display_$type) sphere
+        set ::DXTL(radius_$type) 0.2
+        set ::DXTL(color_$type) [lindex $::DXTLcolorlist $row]
+    }
+    # Resize the list
+    update idletasks
+    foreach i {lb Blst fb} {
+        set sizes [grid bbox $::DXTL($i)]
+        [winfo parent $::DXTL($i)] config -scrollregion $sizes  \
+            -width [lindex $sizes 2]
+    }
+    wm geom [winfo toplevel $::DXTL(Blst)] {}
+}
+
+# add bonds to bond list
+proc DXTLaddBond {} {
+    if {$::DXTL(bonds) == 0} {
+        # insert header
+        set row 0
+        grid [label $::DXTL(Blst).a$row -text "from " -bg yellow\
+                 ] -column 1 -row $row  -sticky ew
+        grid [label $::DXTL(Blst).b$row -text " to " -bg yellow\
+                 ] -column 2 -row $row  -sticky ew
+        grid [label $::DXTL(Blst).c$row -text " width " -bg yellow\
+                 ] -column 3 -row $row  -sticky ew
+        grid [label $::DXTL(Blst).d$row -text " min " -bg yellow\
+             ] -column 4 -row $row  -sticky ew
+        grid [label $::DXTL(Blst).e$row -text " max " -bg yellow\
+                 ] -column 5 -row $row  -sticky ew
+        grid [label $::DXTL(Blst).f$row -text " color " -bg yellow\
+                 ] -column 6 -row $row  -sticky ew
+    }
+    set row [incr ::DXTL(bonds)]
+    eval tk_optionMenu $::DXTL(Blst).ta$row ::DXTL(ba_$row) $::DXTL(typelist)
+    grid $::DXTL(Blst).ta$row -column 1 -row $row
+    eval tk_optionMenu $::DXTL(Blst).tb$row ::DXTL(bb_$row) $::DXTL(typelist)
+    grid $::DXTL(Blst).tb$row -column 2 -row $row
+    grid [entry $::DXTL(Blst).w$row -textvariable ::DXTL(bw_$row) \
+              -width 5] -column 3 -row $row
+    grid [entry $::DXTL(Blst).mi$row -textvariable ::DXTL(bmin_$row) \
+              -width 5] -column 4 -row $row
+    grid [entry $::DXTL(Blst).mx$row -textvariable ::DXTL(bmax_$row) \
+              -width 5] -column 5 -row $row
+    eval tk_optionMenu $::DXTL(Blst).c$row ::DXTL(bc_$row) $::DXTLcolorlist
+    grid $::DXTL(Blst).c$row -column 6 -row $row
+    set ::DXTL(bw_$row) 0.02
+    set ::DXTL(bmin_$row) 1.0
+    set ::DXTL(bmax_$row) 2.0
+    set ::DXTL(bc_$row) [lindex $::DXTLcolorlist $row]
     # Resize the list
     update
-    set sizes [grid bbox $DXTL(lb)]
-    [winfo parent $DXTL(lb)] config -scrollregion $sizes \
+    set sizes [grid bbox $::DXTL(Blst)]
+    [winfo parent $::DXTL(Blst)] config -scrollregion $sizes \
         -width [lindex $sizes 2]
-    set sizes [grid bbox $DXTL(Blst)]
-    [winfo parent $DXTL(Blst)] config -scrollregion $sizes \
-        -width [lindex $sizes 2]
-    wm geom [winfo toplevel $DXTL(Blst)] {}
-}
-
-# add bonds to bond list
-proc DXTLaddBond {} {
-    global DXTL
-    set colorlist "White Red Green Blue Yellow Cyan Magenta Black Orange Brown Grey Silver White"
-
-    if {$DXTL(bonds) == 0} {
-        # insert header
-        set row 0
-        grid [label $DXTL(Blst).a$row -text "from " -bg yellow\
-                 ] -column 1 -row $row  -sticky ew
-        grid [label $DXTL(Blst).b$row -text " to " -bg yellow\
-                 ] -column 2 -row $row  -sticky ew
-        grid [label $DXTL(Blst).c$row -text " width " -bg yellow\
-                 ] -column 3 -row $row  -sticky ew
-        grid [label $DXTL(Blst).d$row -text " min " -bg yellow\
-             ] -column 4 -row $row  -sticky ew
-        grid [label $DXTL(Blst).e$row -text " max " -bg yellow\
-                 ] -column 5 -row $row  -sticky ew
-        grid [label $DXTL(Blst).f$row -text " color " -bg yellow\
-                 ] -column 6 -row $row  -sticky ew
-    }
-    set row [incr DXTL(bonds)]
-    eval tk_optionMenu $DXTL(Blst).ta$row DXTL(ba_$row) $DXTL(typelist)
-    grid $DXTL(Blst).ta$row -column 1 -row $row
-    eval tk_optionMenu $DXTL(Blst).tb$row DXTL(bb_$row) $DXTL(typelist)
-    grid $DXTL(Blst).tb$row -column 2 -row $row
-    grid [entry $DXTL(Blst).w$row -textvariable DXTL(bw_$row) \
-              -width 5] -column 3 -row $row
-    grid [entry $DXTL(Blst).mi$row -textvariable DXTL(bmin_$row) \
-              -width 5] -column 4 -row $row
-    grid [entry $DXTL(Blst).mx$row -textvariable DXTL(bmax_$row) \
-              -width 5] -column 5 -row $row
-    eval tk_optionMenu $DXTL(Blst).c$row DXTL(bc_$row) $colorlist
-    grid $DXTL(Blst).c$row -column 6 -row $row
-    set DXTL(bw_$row) 0.02
-    set DXTL(bmin_$row) 1.0
-    set DXTL(bmax_$row) 2.0
-    set DXTL(bc_$row) [lindex $colorlist $row]
-    # Resize the list
-    update
-    set sizes [grid bbox $DXTL(Blst)]
-    [winfo parent $DXTL(Blst)] config -scrollregion $sizes \
-        -width [lindex $sizes 2]
+    #set can [winfo parent $::DXTL($i)]
+    #set scroll [winfo parent $can].scroll
+    #[winfo parent $::DXTL($i)] config -scrollregion $sizes 
 }
 
 proc DXTLwriteArrows {out phase} {
-    global expgui expmap DXTL
+    global expgui expmap
     set fp [open geom.in w]
     puts $fp "N"
@@ -399 +454 @@
                 puts $out "rem spin for atom $name # $k ($spin)"
                 if {$spin == "Red"} {
-                    puts $out "arrow $pos     $vec    1. 0.15 $DXTL(redarrow)"
+                    puts $out "arrow $pos     $vec    1. 0.15 $::DXTL(redarrow)"
                 } else {
-                    puts $out "arrow $pos     $vec    1. 0.15 $DXTL(blackarrow)"
+                    puts $out "arrow $pos     $vec    1. 0.15 $::DXTL(blackarrow)"
                 }
             } elseif {$i == 6} {
@@ -412 +467 @@
     puts $out "mag_trans 1. 0 0  0 1. 0  0 0 1."
 }
+
+# Computes a Fourier map(s) and converts the maps from binary to ascii
+#   returns a list of Fourier map types
+proc DXTLwritegrd {phase} {
+    global expgui expmap
+    set lst [listFourier]
+    if {[llength $lst] < 1} {
+        MyMessageBox -parent . -title "No Fourier" \
+            -message "You have not set up to compute a Fourier map." \
+            -icon warning
+        return
+    }
+    set typelist {}
+    foreach l $lst {
+        lappend typelist [Fourierinfo $l type]
+    }
+    set hists [FourierHists $phase]
+    # make sure we have default limits
+    getFourierLimits $phase
+    if {[llength $hists] < 1} {
+        MyMessageBox -parent . -title "No Fourier" \
+            -message "You have not set up to compute a Fourier map for phase $phase." \
+            -icon warning
+        return
+    }
+    if {$::tcl_platform(platform) == "windows"} {
+        set map [file join $expgui(gsasexe) gsas2map.exe]
+        set fourier [file join $expgui(gsasexe) fourier.exe]
+    } else {
+        set map [file join $expgui(gsasexe) gsas2map]
+        set fourier [file join $expgui(gsasexe) fourier]
+    }
+    if {![file exists $map]} {
+        MyMessageBox -parent . -title "No Map Converter prog" \
+            -message "Error Fourier map converter program ($map) not found." \
+            -icon warning
+        return
+    }
+    if {![file exists $fourier]} {
+        MyMessageBox -parent . -title "No Fourier prog" \
+            -message "Error Fourier program ($fourier) not found." \
+            -icon warning
+        return
+    }
+    set fp [open f.in w]
+    if {[OutputFourierType]} {
+        puts $fp [lindex $typelist 0]
+    }
+    puts $fp "E"
+    foreach t [lrange $typelist 1 end] {
+        puts $fp "F $t"
+        puts $fp "E"
+    }
+    puts $fp "q"
+    close $fp
+    # delete any old grd files
+    foreach f [glob -nocomplain "[file root $expgui(expfile)]*.grd"] {
+        catch {file delete -force $f}
+    }
+    set deleteerror 0
+    if {[llength [glob -nocomplain "[file root $expgui(expfile)]*.grd"]] >0} {
+        MyMessageBox -parent . -title "Old grd files?" \
+            -message "Warning: Could not delete old .grd files; it will probably not be possible to overwrite them either. Be aware that map results may be out of date." \
+            -icon warning
+        set deleteerror 1
+    }
+    # Save the current exp file
+    savearchiveexp
+    # disable the file changed monitor
+    set expgui(expModifiedLast) 0
+    catch {
+        exec $fourier [file root $expgui(expfile)] >& f.out
+        exec $map [file root $expgui(expfile)] < f.in >>& f.out
+    }
+    # reset the file changed monitor
+    #loadexp $expgui(expfile)
+    set expgui(expModifiedLast) [file mtime $expgui(expfile)]
+
+    if {[llength [glob -nocomplain "[file root $expgui(expfile)]*.grd"]] == 0} {
+        set fp [open f.out r]
+        set lines {}
+        while {[gets $fp line] >= 0} {
+            append lines $line "\n"
+        }
+        close $fp
+        MyMessageBox -parent . -title "No grd files" \
+            -message "Error: no .grd files were created. See log file below\n\n$lines" \
+            -icon error
+        return {}
+    } else {
+        catch {close $fp}
+        catch {file delete -force f.in f.out}
+        SetupFourierButtons
+        return $typelist
+    }
+}
+
+# called when the phase # is set or changed
+# clean up old Fourier maps
+proc OnNewFourierPhase {args} {
+    SetDXTLatoms
+    if {[llength $::expmap(phaselist)] > 1} {
+        # there is more than one phase; delete any .grd files to make sure 
+        # generate ones for the current phase
+        foreach f [glob -nocomplain "[file root $::expgui(expfile)]*.grd"] {
+            catch {file delete -force $f}
+        }
+    }
+    SetupFourierButtons
+    eval destroy [winfo children $::DXTL(fb)]
+    set ::DXTL(contours) 0
+}
+
+# this enables/disables Fourier buttons based on the Fourier setup 
+# and the files that are present
+proc SetupFourierButtons {} {
+    if {[catch {
+        set phase $::expgui(export_phase)
+        $::DXTL(FourCompute) config -state disabled
+        $::DXTL(AddContour) config -state disabled
+        $::DXTL(fmenu) delete 0 end
+    }]} return
+    set ::DXTL(mtype) ""
+    set ::DXTL(mfil) ""
+    set ::DXTL(FourierRange) ""
+    # if the Fourier is not set up; return here
+    if {[llength [set nF [listFourier]]] < 1} return
+    # check that all phases are set to current phase
+    foreach i $nF {
+        set ph [Fourierinfo $i phase]
+        if {$ph != $phase} return
+    }
+    if {[llength [FourierHists $phase]] < 1} return
+    # make sure we have default limits
+    getFourierLimits $phase
+    $::DXTL(FourCompute) config -state normal
+    # if there are no maps, return now
+    set maps [glob -nocomplain "[file root $::expgui(expfile)]*.grd"]
+    if {[llength $maps] < 1} return
+    set types {}
+    foreach fil $maps {
+        lappend types [lindex [split [file root [file tail $fil]] "_"] end]
+    }
+    set i 0
+    foreach fil $maps lbl $types {
+        $::DXTL(fmenu) add command -label $lbl \
+            -command "set DXTL(mtype) $lbl; set DXTL(mfil) $fil; GetFourierRange"
+        if {$i == 0} {
+            $::DXTL(fmenu) invoke 0
+            $::DXTL(AddContour) config -state normal
+        }
+        incr i
+    }
+}
+
+proc AddContour {} {
+    # set a header
+    if {$::DXTL(contours) == 0} {
+        set row 0
+        grid [label $::DXTL(fb).a$row -text "Type" -bg yellow \
+                 ] -column 1 -row $row  -sticky ew
+        grid [label $::DXTL(fb).b$row -text "Contour Level" -bg yellow \
+                 ] -column 2 -row $row  -sticky ew
+        grid [label $::DXTL(fb).c$row -text "Color" -bg yellow \
+                 -anchor center] -column 3 -row $row  -sticky ew
+    }
+    set row [incr ::DXTL(contours)]
+    eval tk_optionMenu $::DXTL(fb).ta$row ::DXTL(fb_type_$row) {mesh solid}
+    grid $::DXTL(fb).ta$row -column 1 -row $row
+    grid [entry $::DXTL(fb).w$row -width 10 -textvariable ::DXTL(fb_val_$row) \
+         ] -column 2 -row $row
+    set menu [eval tk_optionMenu $::DXTL(fb).tb$row \
+                  ::DXTL(fb_color_$row) $::DXTLcolorlist]
+    $menu invoke $row
+    grid $::DXTL(fb).tb$row -column 3 -row $row
+    grid [button $::DXTL(fb).del$row -text "Delete"\
+             -command "DeleteFourierContour $row"] -column 4 -row $row
+    update idletasks
+    set sizes [grid bbox $::DXTL(fb)]
+    [winfo parent $::DXTL(fb)] config -scrollregion $sizes \
+        -width [lindex $sizes 2]
+}
+
+proc DeleteFourierContour {row} {
+    foreach i "$::DXTL(fb).ta$row $::DXTL(fb).w$row $::DXTL(fb).tb$row \
+$::DXTL(fb).tb$row $::DXTL(fb).del$row" {
+        catch {destroy $i}
+    }
+    set ::DXTL(fb_val_$i) ""
+    if {$::DXTL(contours) == $row} {incr ::DXTL(contours) -1}
+}
+
+proc GetFourierRange {} {
+    set fp [open f.in w]
+    set lst [listFourier]
+    if {[llength $lst] < 1} {
+        MyMessageBox -parent . -title "No Fourier" \
+            -message "You have not set up to compute a Fourier map." \
+            -icon warning
+        return
+    }
+    set typelist {}
+    foreach l $lst {
+        lappend typelist [Fourierinfo $l type]
+    }
+    if {[OutputFourierType]} {
+        puts $fp $::DXTL(mtype)
+    }
+    close $fp
+    if {$::tcl_platform(platform) == "windows"} {
+        set map [file join $::expgui(gsasexe) forsrh.exe]
+    } else {
+        set map [file join $::expgui(gsasexe) forsrh]
+    }
+    catch {
+        exec $map [file root $::expgui(expfile)] < f.in >& f.out
+    }
+    foreach {min max} {{} {}} {}
+    catch {
+        set fp [open "f.out" r]        
+        while {[gets $fp line] >= 0} {
+            if {[string first "range of map values" $line] != -1} {
+                set off [expr 4 + [string first " is " $line]]
+                foreach {min to max} [string trim [string range $line $off end]] {}
+                break
+            }
+        }
+    }
+    catch {
+        close $fp
+    }
+    if {$min != ""} {set ::DXTL(FourierRange) "Range: $min to $max"}
+}
+
+# is output of the current Fourier map type required as input to a program?
+# answer is yes when more than one map file is present
+proc OutputFourierType {} {
+    set i 0
+    foreach ext {DEL FCL FOB PTS DPT} {
+        if {[file exists [file root $::expgui(expfile)].$ext]} {
+            incr i
+        }
+        for {set i 2} {$i <= 9} {incr i} {
+            if {[file exists [file root $::expgui(expfile)].${i}FD]} {
+                incr i
+            }
+        }
+    }
+    if {$i > 1} {
+        return 1
+    }
+    return 0
+}
+
+proc DXTLwriteFourierCommands {fp} {
+    if {$::DXTL(mfil) == ""} return
+    if {![file exists $::DXTL(mfil)]} {
+        puts "file not found $::DXTL(mfil)"
+        return
+    }
+    set cntlist {}
+    for {set i 1} {$i <= $::DXTL(contours)} {incr i} {
+        set val ""
+        catch {set val $::DXTL(fb_val_$i)}
+        if {[catch {set val [expr 1.*$val]}]} continue
+        lappend cntlist [list $val $::DXTL(fb_type_$i) $::DXTL(fb_color_$i)]       }
+    if {[llength $cntlist] <= 0} return
+    puts $fp "mapread grd [file tail $::DXTL(mfil)] 4"
+    foreach item $cntlist {
+        puts $fp "mapcontour $item"
+    }
+    set s {}
+    foreach a {X Y Z} {
+        lappend s $::DXTL(${a}dispMin)
+        lappend s $::DXTL(${a}dispMax)
+    }
+    puts $fp "mapregion $s"
+}

trunk/gsascmds.tcl

@@ -3932 +3932 @@
     exit
 }
+
+# Fourier routines
+proc EditFourier {phase} {
+    #is this a valid phase #?
+    if {[lsearch $::expmap(phaselist) $phase] == -1} return
+    # check that all Fourier records are set to the current phase
+    foreach i [listFourier] {
+        set ph [Fourierinfo $i phase]
+        if {$ph != $phase} {Fourierinfo $i phase set $phase}
+    }
+    # for now we will not offer access to section, (dmin, dmax not supported)
+    set typelist {}
+    foreach i [listFourier] {
+        lappend typelist [Fourierinfo $i type]
+    }
+    set histlist [FourierHists $phase]
+    set limits  [getFourierLimits $phase]
+    if {[winfo exists .export]} {
+        set box .export.fourier
+    } else {
+        set box .fourier
+    }
+    catch {destroy $box}
+    toplevel $box
+    wm title $box "Set Fourier Options, phase $phase"
+    grid [frame $box.1] -row 1 -column 1 -rowspan 10
+    grid [frame $box.2] -row 1 -column 2 -rowspan 10
+    grid [frame $box.b] -sticky news -row 11 -column 1 -columnspan 2
+    grid columnconfigure $box.b 0 -weight 1
+    grid columnconfigure $box.b 3 -weight 1
+    grid [button $box.b.1 -text Continue \
+              -command "set ::DXTL(quit) 0; destroy $box" \
+             ] -row 1 -column 1
+    grid [button $box.b.2 -text Quit \
+              -command "set ::DXTL(quit) 1; destroy $box" \
+             ] -row 1 -column 2
+    
+    # map type selection
+    set row 0
+    grid [label $box.1.$row -text "Select map type(s)"] -column 1 -row $row
+    foreach typ {DELF FCLC FOBS 2FDF 3FDF 4FDF PTSN DPTS} lbl {
+        "Difference Fourier" "Fcalc Fourier" "Fobs Fourier" 
+        "2*Fo-Fc Fourier" "3*Fo-2*Fc Fourier" "4*Fo-3*Fc Fourier" "Patterson map" "Delta-F Patterson"\
+        } {
+            incr row
+            grid [ \
+                       checkbutton $box.1.$row -variable ::DXTL($typ) \
+                       -text "$lbl ($typ)" \
+                      ] -column 1 -row $row -sticky w
+            if {[lsearch $typelist $typ] == -1} {
+                set ::DXTL($typ) 0
+            } else {
+                set ::DXTL($typ) 1
+            }
+        }
+    grid [label $box.2.a1 -text "Histogram(s) to be used:\n(last superceeds)"] -column 1 -row 1
+    grid [label $box.2.a2 -textvariable ::DXTL(histlist) -width 20] -column 2 -row 1 -columnspan 2
+    grid [button $box.2.a3 -text Set \
+              -command "SetFourierHists $box"] -column 5 -row 1
+    set ::DXTL(histlist) {}
+    foreach i $histlist {
+        if {$::DXTL(histlist) != ""} {append ::DXTL(histlist) ", "}
+        append ::DXTL(histlist) $i
+    }
+    grid [label $box.2.m1 -text min] -column 2 -row 2
+    grid [label $box.2.m2 -text max] -column 3 -row 2
+    grid [label $box.2.m3 -text "map step\n(A)"] -column 4 -row 2
+    set row 3
+    foreach axis {X Y Z} lim [lrange $limits 1 end] step [lindex $limits 0] {
+        incr row
+        grid [label $box.2.0$axis -text "$axis limits"] -column 1 -row $row -sticky e
+        grid [entry $box.2.min$axis -width 10 -textvariable ::DXTL(min$axis)] -column 2 -row $row
+        grid [entry $box.2.max$axis -width 10 -textvariable ::DXTL(max$axis)] -column 3 -row $row
+        grid [entry $box.2.step$axis -width 10 -textvariable ::DXTL(step$axis)] -column 4 -row $row
+        set ::DXTL(min$axis) [lindex $lim 0]
+        set ::DXTL(max$axis) [lindex $lim 1]
+        set ::DXTL(step$axis) [format "%.4f" [expr {$step + 0.0001}]]
+    }
+    putontop $box
+    tkwait window $box
+    afterputontop
+    if $::DXTL(quit) return
+    delFourier
+    foreach typ {DELF FCLC FOBS 2FDF 3FDF 4FDF PTSN DPTS} {
+        if {$::DXTL($typ)} {
+            addFourier $phase $typ
+        }
+    }
+    if {$::DXTL(histlist) != "<none>"} {
+        FourierHists $phase set [regsub -all "," $::DXTL(histlist) " "]
+    }
+    setFourierLimits $phase \
+        [list $::DXTL(stepX) $::DXTL(stepY) $::DXTL(stepZ)] \
+        [list $::DXTL(minX) $::DXTL(maxX)] \
+        [list $::DXTL(minY) $::DXTL(maxY)] \
+        [list $::DXTL(minZ) $::DXTL(maxZ)]
+    incr ::expgui(changed)
+}
+
+proc SetFourierHists {top} {
+    set box $top.hstsel
+    set ::DXTL(histbox) $box
+    catch {destroy $box}
+    toplevel $box
+    wm title $box "Select Histograms"
+    grid [frame $box.1 -class HistList] -column 1 -row 1 -sticky news
+    grid columnconfigure $box 1 -weight 1
+    grid [frame $box.2] -column 2 -row 1
+    grid [label $box.2.a -text {Select a histogram from the box
+to the left to add it to the 
+histogram list below
+
+(note that reflection intensities 
+from the last histograms in list 
+override earlier ones)
+
+Histogram List:}] \
+    -column 1 -row 1
+    grid [label $box.2.b -textvariable ::DXTL(histlist)] -column 1 -row 2
+    grid [button $box.2.c -text Clear -command ClearFourierHist] \
+        -column 1 -row 3
+    grid [button $box.3 -text Close -command "destroy $box"] \
+        -column 1 -row 3 -columnspan 2
+    MakeHistBox $box.1
+    bind $box.1.lbox <ButtonRelease-1>  {
+        set selhist [$::DXTL(histbox).1.lbox curselection]
+        if {[llength $selhist] != 1} return
+        AddFourierHist [lindex $::expmap(powderlist) $selhist]
+        lappend ::DXTL(histlist)
+        set hist [lindex $::expmap(powderlist) $selhist]
+        $::DXTL(histbox).2.b config -text $hist
+    }
+    sethistlist
+    putontop $box
+    tkwait window $box
+    afterputontop
+}
+
+proc AddFourierHist {num} {
+    if {$::DXTL(histlist) == "<none>"} {
+        set ::DXTL(histlist) {}
+    }
+    if {$::DXTL(histlist) != ""} {append ::DXTL(histlist) ", "}
+    append ::DXTL(histlist) $num
+}
+
+proc ClearFourierHist {} {
+    set ::DXTL(histlist) "<none>"
+}

trunk/gsasmenu.tcl

@@ -40 +40 @@
     }
     graphs {
+        forsrh
         forplot
         polfplot
@@ -45 +46 @@
         ortep
         rawplot
-        fourier
-        forsrh
         gsas2map
         liveplot

trunk/import_cif.tcl

@@ -98 +98 @@
         # remove spaces from space group
         regsub -all " " $sgtmp "" sgtmp
+        # check for final H
+        if {[string range $sgtmp end end] == "H"} {
+            set sgtmp [string range $sgtmp 0 end-1]
+        }
         # make a copy where we treat bar 3 as the same as 3 
         regsub -- "-3" $sgtmp "3" sgtmp3

trunk/readexp.tcl

@@ -4750 +4750 @@
 # read a Fourier map entry
 # returns five values:
-#   0: type of map (DELF,FCLC,FOBS,NFDF,PTSN,DPTS)
+#   0: type of map (DELF,FCLC,FOBS,*FDF,PTSN,DPTS)
 #   1: section (X,Y or Z)
 #   2: phase (1-9)
@@ -4761 +4761 @@
     }
     set vals {}
-    # 0: type of map (DELF,FCLC,FOBS,NFDF,PTSN,DPTS)
+    # 0: type of map (DELF,FCLC,FOBS,[2-9]FDF,PTSN,DPTS)
     lappend vals [string trim [string range [readexp $key] 2 6]]
     # 1: section (X,Y or Z)
@@ -4777 +4777 @@
 #   arguments:
 #      phase: (1-9)
-#      type: type of map (DELF,FCLC,FOBS,NFDF,PTSN,DPTS) - default DELF
+#      type: type of map (DELF,FCLC,FOBS,*FDF,PTSN,DPTS) - default DELF
 #      section: (X,Y or Z) - default Z
 #   returns the number of the map that is added
@@ -4800 +4800 @@
 }
 
+# delete all Fourier map computations
+proc delFourier {} {
+    foreach i {1 2 3 4 5 6 7 8 9} {
+        set key "  FOUR CDAT$i"
+        delexp $key
+    }
+}
+
 # read/set a Fourier computation value
 # use: Fourierinfo num parm 
@@ -4806 +4814 @@
 #  num is the Fourier entry
 #  parm is one of the following
-#     type    -- type of map (DELF,FCLC,FOBS,NFDF,PTSN,DPTS)
+#     type    -- type of map (DELF,FCLC,FOBS,*FDF,PTSN,DPTS)
 #     section -- last running map direction (X,Y or Z)
 #     phase   -- phase (1-9)
@@ -4819 +4827 @@
     switch -glob ${parm}-$action {
         type-get {
-            # type of map (DELF,FCLC,FOBS,NFDF,PTSN,DPTS)
+            # type of map (DELF,FCLC,FOBS,*FDF,PTSN,DPTS)
             return [string trim [string range [readexp $key] 2 6]]
         }
         type-set {
             set found 0
-            foreach val {DELF FCLC FOBS NFDF PTSN DPTS} {
+            foreach val {DELF FCLC FOBS 2FDF 3FDF 4FDF 5FDF 6FDF 7FDF 8FDF 9FDF PTSN DPTS} {
                 if {$val == $value} {
                     set found 1
@@ -4935 +4943 @@
     }
     set steps {}
-    foreach v {x y z} {
-        set range_$v {}
-        lappend steps [expr {[set cell_$v] / [set step_$v]}]
-        lappend range_$v [expr {[set min_$v] * 1. / [set step_$v] }]
-        lappend range_$v [expr {[set max_$v] * 1. / [set step_$v] }]
-    }
-    return [list $steps $range_x $range_y $range_z]
+    if {[catch {
+        foreach v {x y z} {
+            set range_$v {}
+            lappend steps [expr {[set cell_$v] / [set step_$v]}]
+            lappend range_$v [expr {[set min_$v] * 1. / [set step_$v] }]
+            lappend range_$v [expr {[set max_$v] * 1. / [set step_$v] }]
+        }
+    }]} {
+        return [list {.2 .2 .2} {0 1} {0 1} {0 1}]
+    } else {
+        return [list $steps $range_x $range_y $range_z]
+    }
 }