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source: trunk/expgui @ 757

Last change on this file since 757 was 757, checked in by toby, 14 years ago
# on 2003/11/22 00:50:56, toby did: advance EXPGUI version number to reflect bug fixes in other files
Property rcs:author set to `toby` Property rcs:date set to `2003/11/22 00:50:56` Property rcs:lines set to `+3 -3` Property rcs:rev set to `1.65` Property rcs:state set to `Exp` Property svn:keywords set to `Author Date Revision Id`
File size: 148.5 KB

Line
1	#!/bin/sh
2	# the next line restarts this script using wish found in the path\
3	exec wish "$0" "$@"
4	# If this does not work, change the #!/usr/bin/wish line below
5	# to reflect the actual wish location and delete all preceeding lines
6	#
7	# (delete here and above)
8	#!/usr/bin/wish
9	# $Id: expgui 757 2009-12-04 23:11:30Z toby $
10	set expgui(Revision) {$Revision: 757 $ $Date: 2009-12-04 23:11:30 +0000 (Fri, 04 Dec 2009) $}
11
12	# to do:
13	#
14	# need to change heading and button label depending on where getExpFileName
15	# is called from?
16	#
17	# global background editing & profile work differently: should both
18	# start out blank with a "load from option"?
19	#
20	# idea:
21	# a scroll list for all histogram refinement flags ; click on takes you to the
22	# appropriate menu.
23	#
24	# idea:
25	# change cell parameters to labels and have a edit cell button
26	# that enforces metric symmetry
27	#
28	# to allow "global" access on phase page
29	# change buttons from radio to multiple
30	# -- or display all 9 cell flag/damps and all atoms
31	# make editMultipleRecords work with multiple phases, also cell flag/damp
32	# blank cell entries
33	# add phase to atom number in listing
34	# DisplayAllAtoms needs to loop over phases
35	#
36	# idea: load more than one bank from a multi-bank .RAW file
37	#
38	if {$tcl_version < 8.0} {
39	tk_dialog .expFileErrorMsg "Version Error" \
40	"EXPGUI requires Tcl/Tk version 8.0 or higher" error 0 "Exit"
41	exit
42	}
43
44	# the shell variable tells expgui to act as a shell for GSAS
45	# as well as edit the EXP file. In no-shell mode, it can
46	# only be used to edit the .EXP file as a callable program
47	set expgui(shell) 1
48	catch {if $env(EXPGUI_NOSHELL) {set expgui(shell) 0}}
49
50	if {$argv != ""} {
51	if {[string match noshell [string tolower $argv]]} {
52	#puts noshell
53	set expgui(shell) 0
54	set expgui(expfile) [lindex $argv 1]
55	} else {
56	set expgui(expfile) [lindex $argv 0]
57	}
58	if {[string toupper [file extension $expgui(expfile)]] != ".EXP"} {
59	append expgui(expfile) ".EXP"
60	}
61	} else {
62	set expgui(expfile) {}
63	}
64
65	set expgui(curhist) {}
66	set expmap(powderlist) {}
67	set expgui(bkgcolor1) #fdf
68
69	set expgui(debug) 0
70	catch {if $env(DEBUG) {set expgui(debug) 1}}
71	#set expgui(debug) 1
72
73	# location for web pages, if not found locally
74	set expgui(website) www.ncnr.nist.gov/xtal/software/expgui
75	# default for archive mode = on
76	set expgui(archive) 1
77	# default for autoexec load = off
78	set expgui(autoexpload) 0
79	# default for autostart GRWND = off
80	set expgui(autoGRWND) 0
81	# by default expgui is iconified while GENLES, etc runs
82	set expgui(autoiconify) 1
83	# default for show EXPTOOL output = off
84	set expgui(showexptool) 0
85	# save the name of the wish executable
86	set wishshell [info nameofexecutable]
87	# misc constants
88	set txtvw(font) "Courier"
89	set expgui(font) 14
90	set liveplot(hst) 1
91	set liveplot(legend) 1
92	set expgui(filesort) 1
93	set expgui(initstring) {}
94	# use a separate window for DISAGL (default)
95	set expgui(disaglSeparateBox) 1
96	set expgui(DefaultPeakType) 0
97	# default: keep current atoms when replacing a phase
98	set expgui(DeleteAllAtoms) 0
99	# flags for running POWPREF
100	set expgui(needpowpref) 0
101	set expgui(needpowpref_why) ""
102	#=============================================================================
103	#----------------------------------------------------------------
104	# where are we?
105	set expgui(script) [info script]
106	# translate links -- go six levels deep
107	foreach i {1 2 3 4 5 6} {
108	if {[file type $expgui(script)] == "link"} {
109	set link [file readlink $expgui(script)]
110	if { [file pathtype $link] == "absolute" } {
111	set expgui(script) $link
112	} {
113	set expgui(script) [file dirname $expgui(script)]/$link
114	}
115	} else {
116	break
117	}
118	}
119	# fixup relative paths
120	if {[file pathtype $expgui(script)] == "relative"} {
121	set expgui(script) [file join [pwd] $expgui(script)]
122	}
123	set expgui(scriptdir) [file dirname $expgui(script) ]
124	set expgui(gsasdir) [file dirname $expgui(scriptdir)]
125	set expgui(gsasexe) [file join $expgui(gsasdir) exe]
126	set expgui(docdir) [file join $expgui(scriptdir) doc]
127	#----------------------------------------------------------------
128	lappend auto_path $expgui(scriptdir)
129	set expgui(havetix) 0
130	set expgui(haveBW) 1
131	# for debugging non-BWidget version set environment variable NOBWIDGET
132	catch {if $env(NOBWIDGET) {set expgui(haveBW) 0}}
133	if $expgui(haveBW) {
134	if [catch {package require BWidget}] {set expgui(haveBW) 0}
135	}
136	# get the notebook widget if not using BWidgets
137	if {!$expgui(haveBW)} {source [file join $expgui(scriptdir) notebook.tcl]}
138	#----------------------------------------------------------------
139	source [file join $expgui(scriptdir) opts.tcl]
140	# fetch EXP file processing routines
141	source [file join $expgui(scriptdir) readexp.tcl]
142	# commands for running GSAS programs
143	source [file join $expgui(scriptdir) gsascmds.tcl]
144	# contents of GSAS menus
145	source [file join $expgui(scriptdir) gsasmenu.tcl]
146	# commands for adding phases, histograms & atoms
147	source [file join $expgui(scriptdir) addcmds.tcl]
148	# commands for preferred orientation
149	source [file join $expgui(scriptdir) orient.tcl]
150	# setting data range/excluded regions
151	source [file join $expgui(scriptdir) exclinit.tcl]
152	#---------------------------------------------------------------------------
153	# override options with locally defined values
154	set filelist [file join $expgui(scriptdir) localconfig]
155	if {$tcl_platform(platform) == "windows"} {
156	lappend filelist "c:/gsas.config"
157	} else {
158	lappend filelist [file join ~ .gsas_config]
159	}
160	if {[catch {
161	foreach file $filelist {
162	if [file exists $file] {source $file}
163	}
164	} errmsg]} {
165	set msg "Error reading file $file (aka [file nativename $file]): $errmsg"
166	MyMessageBox -parent . -title "Customize warning" \
167	-message $msg -icon warning -type Ignore -default ignore \
168	-helplink "expguierr.html Customizewarning"
169	}
170	SetTkDefaultOptions $expgui(font)
171	#---------------------------------------------------------------------------
172	# platform-specific code
173	if {$tcl_platform(platform) == "windows" \
174	&& $tcl_platform(os) == "Windows 95"} {
175	if [catch {package require winexec}] {
176	MyMessageBox -parent . -title "WINEXEC Error" \
177	-message "Error -- Unable to load the WINEXEC package. This is needed in Win95 machines" \
178	-icon error -type Quit -default quit \
179	-helplink "expgui_Win_readme.html Winexec"
180	destroy .
181	}
182	}
183	if {$tcl_platform(platform) == "windows"} {
184	# check the path -- can DOS use it?
185	if {[string first {\\} $expgui(script) ] != -1} {
186	MyMessageBox -parent . -title "Networked Path" \
187	-message "Note -- You may have problems running EXPGUI/GSAS from a network drive. If you have errors, map $expgui(gsasdir) to a \"drive\" (like F:). (Use \"Map network drive\" to do this.)" \
188	-icon error -type {"Be brave"} -default "be brave" \
189	-helplink "expgui_Win_readme.html NetPath"
190	}
191	#
192	set expgui(exptool) [file join $expgui(gsasexe) exptool.exe]
193	} else {
194	set expgui(exptool) [file join $expgui(gsasexe) exptool]
195	if {$tcl_platform(os) != "Darwin"} {
196	if [catch {set env(GSASBACKSPACE)}] {set env(GSASBACKSPACE) 1}
197	}
198	}
199	# do we have a PGPLOT fonts file?
200	# if it is in the "wrong" place/name -- make it "right"
201	if {![file exists [file join $expgui(gsasdir) pgl grfont.dat]] && \
202	[file exists [file join $expgui(gsasdir) fonts grfont.dat]]} {
203	catch {file mkdir [file join $expgui(gsasdir) pgl]}
204	file copy [file join $expgui(gsasdir) fonts grfont.dat] \
205	[file join $expgui(gsasdir) pgl grfont.dat]
206	}
207	# do we have a PGPLOT fonts file?
208	if {![file exists [file join $expgui(gsasdir) pgl grfont.dat]] && \
209	[file exists [file join $expgui(gsasdir) fonts pgfont.dat]]} {
210	catch {file mkdir [file join $expgui(gsasdir) pgl]}
211	file copy [file join $expgui(gsasdir) fonts pgfont.dat] \
212	[file join $expgui(gsasdir) pgl grfont.dat]
213	}
214	# do we have a PGPLOT fonts file?
215	if {![file exists [file join $expgui(gsasdir) pgl grfont.dat]] && \
216	[file exists [file join $expgui(gsasdir) pgl pgfont.dat]]} {
217	file copy [file join $expgui(gsasdir) pgl pgfont.dat] \
218	[file join $expgui(gsasdir) pgl grfont.dat]
219	}
220	if ![file exists [file join $expgui(gsasdir) pgl grfont.dat]] {
221	MyMessageBox -parent . -title "PGPLOT Error" \
222	-message "Warning -- Unable to find file GRFONT.DAT in [file join $expgui(gsasdir) pgl]. GSAS graphics will not work. Is GSAS correctly installed?" \
223	-icon warning -type {"Limp Ahead"} -default "Limp Ahead" \
224	-helplink "expguierr.html NoPGPLOT"
225	}
226	#---------------------------------------------------------------------------
227	if {$expgui(expfile) != ""} {
228	# is there a space in the EXP name?
229	if {[string first " " [file tail $expgui(expfile)]] != -1} {
230	update
231	MyMessageBox -parent . -title "File Name Error" \
232	-message "File name \"$expgui(expfile)\" is invalid -- EXPGUI cannot process experiment files with spaces in the name" \
233	-icon warning -type Continue -default continue
234	# -helplink "expguierr.html OpenErr"
235	set expgui(expfile) {}
236	} elseif {[string first " " [file dirname $expgui(expfile)]] != -1} {
237	update
238	MyMessageBox -parent . -title "Good luck..." \
239	-message "You are using a directory with a space in the name ([file dirname $expgui(expfile)]) -- You may encounter bugs in EXPGUI. Please e-mail them to Brian.Toby@NIST.gov so they can be fixed." \
240	-icon warning -type Continue -default continue
241	# -helplink "expguierr.html OpenErr"
242	} elseif ![file exists $expgui(expfile)] {
243	update
244	set ans [
245	MyMessageBox -parent . -title "File Open Error" \
246	-message "File [file tail $expgui(expfile)] does not exist in [file dirname $expgui(expfile)]. OK to create?" \
247	-icon question -type {"Select other" "Create"} -default "select other" \
248	-helplink "expguierr.html OpenErr"
249	]
250	if {[string tolower $ans] != "create"} {set expgui(expfile) {}}
251	}
252	}
253	set expgui(resize) 0
254	if {$expgui(expfile) == ""} {
255	# center the parent window because the getExpFileName window
256	# will be centered above it.
257	wm withdraw .
258	set x [expr [winfo screenwidth .]/2 - [winfo reqwidth .]/2 ]
259	set y [expr [winfo screenheight .]/2 - [winfo reqheight .]/2]
260	wm geom . +$x+$y
261	wm deiconify .
262	# windows needed this update before when using tk_getOpenFile.
263	# I am not sure it is still needed.
264	update
265	#
266	set expgui(expfile) [getExpFileName ""]
267	set expgui(resize) 1
268	}
269	if {$expgui(expfile) == ""} exit
270	# you've been warned this .EXP does not exist!
271	if ![file exists $expgui(expfile)] {
272	# create an "empty" exp file
273	createexp $expgui(expfile) \
274	[getstring "title for experiment $expgui(expfile)" 60 0]
275	}
276	catch {cd [string trim [file dirname $expgui(expfile)]]}
277
278	#
279	# >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
280	# <<<<<<<<<< BEGINNING OF MAIN: GLOBAL AREA FOR DATA EXTRACTION >>>>>>>>>>>
281	# >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
282	# load exp file and set up dialogs
283	proc loadexp {expfile} {
284	global expgui expmap entryvar entrycmd tcl_platform
285	# is this a compressed archive file?
286	if {[string match {*.O[0-9A-F][0-9A-F]} $expfile]} {
287	set expgui(expfile) {}
288	set expnam [file rootname $expfile]
289	set ans [MyMessageBox -parent . -title "Load Archived File" \
290	-message "Loading archived version of $expnam. Do you want to continue using the same experiment name or work with the archived version under a new name?" \
291	-icon question -type "{Use New Name} {Continue with current}" \
292	-default {Use New Name} \
293	-helplink "expguierr.html LoadArchived"
294	]
295	# archive the current .EXP file
296	if {$ans != "use new name" && [file exists $expfile]} {
297	# get the last archived version
298	set lastf [lindex [lsort [glob -nocomplain $expnam.{O\[0-9A-F\]\[0-9A-F\]}]] end]
299	if {$lastf == ""} {
300	set num 01
301	} else {
302	regexp {.*\.O([0-9A-F][0-9A-F])$} $lastf a num
303	scan $num %x num
304	if {$num >= 255} {
305	set num FF
306	} else {
307	set num [string toupper [format %.2x [incr num]]]
308	}
309	}
310	catch {
311	set newfile $expnam.O$num
312	file rename -force $expnam.EXP $newfile
313	set fp [open $expnam.LST a+]
314	puts $fp "\n----------------------------------------------"
315	puts $fp " Regressing to archive file [file tail $expfile]"
316	puts $fp " but first archiving [file tail $expnam.EXP] as [file tail $newfile]"
317	puts $fp "----------------------------------------------\n"
318	close $fp
319	}
320	file copy -force $expfile $expnam.EXP
321	set expfile $expnam.EXP
322	}
323	if {$ans == "use new name"} {
324	set newexpfile [getExpFileName new]
325	if {$newexpfile == ""} return
326	file copy -force $expfile $newexpfile
327	catch {cd [string trim [file dirname $expgui(expfile)]]}
328	set expfile [file tail $newexpfile]
329	set expgui(needpowpref) 2
330	set expgui(needpowpref_why) "\tA new .EXP file was created\n"
331	}
332	}
333	set expgui(expfile) $expfile
334	set fmt [expload $expfile]
335	# if the file was not in the correct format, force a rewrite before use
336	if {$fmt < 0} {
337	# read error
338	return
339	} elseif {$fmt == 1} {
340	set expgui(changed) 0
341	} else {
342	set expgui(changed) 1
343	}
344	# force exp files to be upper case, force save if name changes
345	set filetail [file tail $expfile]
346	set filetailcaps [string toupper $filetail]
347	if {$tcl_platform(platform) == "unix" && $filetail != $filetailcaps} {
348	set expgui(changed) 1
349	}
350	if {[file dirname $expfile] == "."} {
351	set expgui(expfile) $filetailcaps
352	} else {
353	set expgui(expfile) [file join \
354	[file dirname $expfile] $filetailcaps]
355	}
356
357	mapexp
358	set expgui(expModifiedLast) 0
359	catch {
360	set expgui(expModifiedLast) [file mtime $expgui(expfile)]
361	}
362	set expgui(last_History) [string range [string trim [lindex [exphistory last] 1]] 0 50 ]
363	# set the window/icon title
364	wm title . "EXPGUI $expfile"
365	set expgui(titleunchanged) 1
366	wm iconname . [file tail $expfile]
367
368	# reset the phase buttons
369	set expgui(curPhase) ""
370	# set the number of phases on the phase page
371	setphases
372
373	# disable the "global options" that don't make sense based on
374	# which histograms present
375	foreach num {1 2 3 4 5} {
376	set flag($num) 0
377	}
378	# save a list of the allowed modes, too
379	set expgui(AllowedHistSelectModes) {0 6}
380	foreach h $expmap(powderlist) {
381	if {[string range $expmap(htype_$h) 2 2] == "T"} {set flag(1) 1}
382	if {[string range $expmap(htype_$h) 1 2] == "NC"} {set flag(2) 1}
383	if {[string range $expmap(htype_$h) 1 2] == "XC" && \
384	[histinfo $h lam2] != 0.0} {set flag(3) 1}
385	if {[string range $expmap(htype_$h) 1 2] == "XC" && \
386	[histinfo $h lam2] == 0.0} {set flag(4) 1}
387	if {[string range $expmap(htype_$h) 1 2] == "XE"} {set flag(5) 1}
388	}
389	foreach num {1 2 3 4 5} \
390	lbl {TOF "CW Neutron" "Alpha12 Xray" "Monochromatic Xray" \
391	"Energy Disp Xray"} {
392	if $flag($num) {
393	$expgui(fm).option.menu.editmode entryconfigure $lbl -state normal
394	lappend expgui(AllowedHistSelectModes) $num
395	} else {
396	$expgui(fm).option.menu.editmode entryconfigure $lbl -state disabled
397	}
398	}
399	# disable traces on entryvar until we are ready
400	set entrycmd(trace) 0
401	trace vdelete entryvar w entvartrace
402
403	# propogate changes on the least squares page
404	set entryvar(cycles) [expinfo cycles]
405	set entrycmd(cycles) "expinfo cycles"
406	# set expgui(globalmode) 0
407	set expgui(printopt) "Print Options ([expinfo print])"
408	set entryvar(title) [expinfo title]
409	global printopts
410	foreach num [array names printopts] {
411	set entrycmd(printopt$num) "printsetting $num"
412	set entryvar(printopt$num) [printsetting $num]
413	}
414	# enable traces on entryvar
415	set entrycmd(trace) 1
416	trace variable entryvar w entvartrace
417
418	# set fo extraction on LS page
419	SetupExtractHist
420	# set convergence criterion
421	InitLSvars
422
423	# update the histogram list & update the page
424	sethistlist
425
426	# start checking for external changes
427	afterawhile
428	}
429
430	# called to reread the .EXP file
431	proc rereadexp {expfile} {
432	global expgui
433	if $expgui(changed) {
434	set decision [tk_dialog .instrSaveData {Save .EXP changes} \
435	{You have made changes to the Experiment. Rereading will cause the changes to be lost. Select an option:} \
436	{} 0 "Save and reread" "Reread without Save" "Cancel reread command"]
437	switch $decision {
438	0 { savearchiveexp }
439	1 { }
440	2 { return }
441	}
442	}
443	loadexp $expgui(expfile)
444	}
445
446	proc SaveAsFile {} {
447	global expgui
448	set newexpfile [getExpFileName new]
449	if {$newexpfile == ""} return
450	expwrite $newexpfile
451	set expgui(expfile) $newexpfile
452	catch {cd [string trim [file dirname $expgui(expfile)]]}
453	set expgui(changed) 0
454	set expgui(expModifiedLast) [file mtime $expgui(expfile)]
455	set expgui(last_History) [string range [string trim [lindex [exphistory last] 1]] 0 50 ]
456	# set the window/icon title
457	wm title . $expgui(expfile)
458	set expgui(titleunchanged) 1
459	wm iconname . [file tail $expgui(expfile)]
460	# set convergence criterion
461	InitLSvars
462	set expgui(needpowpref) 2
463	set expgui(needpowpref_why) "\tA new .EXP file was created\n"
464	}
465
466	# called to read a different .EXP file
467	proc readnewexp {} {
468	global expgui expmap
469	if $expgui(changed) {
470	set decision [tk_dialog .instrSaveData {Save .EXP changes} \
471	{You have made changes to the Experiment. Reading a different file without first saving will cause the changes to be lost. Select an option:} \
472	{} 0 "Save and read" "Read without Save" "Cancel read command"]
473	switch $decision {
474	0 { savearchiveexp }
475	1 { }
476	2 { return }
477	}
478	}
479	set newexpfile [getExpFileName old]
480	if {$newexpfile == ""} return
481
482	# switch to the 1st page
483	RaisePage lsFrame
484
485	if ![file exists $newexpfile] {
486	# you've been warned this .EXP does not exist!
487	# create an "empty" exp file
488	createexp $newexpfile \
489	[getstring "title for experiment $newexpfile" 60 0]
490	}
491	set expgui(expfile) $newexpfile
492	catch {cd [string trim [file dirname $expgui(expfile)]]}
493	set expgui(globalmode) 0
494	loadexp $expgui(expfile)
495
496	# reset the phase selection
497	set expgui(curPhase) {}
498
499	# select the first histogram in the list by default (if there are any)
500	if {[llength $expmap(histlistboxcontents)] > 0} {
501	set expgui(curhist) 0
502	} else {
503	set expgui(curhist) {}
504	}
505	if {[CountHistory] > 100} {
506	DeleteHistoryRecords "This .EXP file has [CountHistory] history records\nErasing most will speed EXPGUI"
507	}
508	}
509
510	#------------- set up data read/write layer ----------------------
511	# trace routine on entryvar
512	proc entvartrace {array elem action} {
513	global expgui entrycmd entryvar entrybox
514	if !$entrycmd(trace) return
515
516	catch {
517	if {$entrycmd($elem) == ""} return
518	incr expgui(changed)
519	if $expgui(debug) {puts "$entrycmd($elem) set $entryvar($elem) "}
520	if {$entrycmd($elem) == ""} return
521	if [catch {
522	set result [eval $entrycmd($elem) set [list $entryvar($elem)]]
523	if {!$result} {
524	if $expgui(debug) {puts "error with $entrycmd($elem)"}
525	catch {$entrybox($elem) config -fg red}
526	} else {
527	catch {$entrybox($elem) config -fg black}
528	}
529	if {[string match "*atominfo" [lindex $entrycmd($elem) 0]]} {
530	after idle "UpdateAtomLine \
531	[list [lindex $entrycmd($elem) 2]] \
532	[lindex $entrycmd($elem) 1]"
533	}
534	} errmsg] {error $errmsg}
535	}
536	}
537
538	# disable traces on entryvar until we are ready
539	set entrycmd(trace) 0
540	trace variable entryvar w entvartrace
541
542	#
543	#
544	#
545	##############################################################################
546	##### #####################################################
547	##### PROCEDURES SECTION #####################################################
548	##### #####################################################
549	##############################################################################
550
551	# save some of the global options in ~/.gsas_config or ~/gsas.config in Windows
552	proc SaveOptions {} {
553	global expgui env tcl_platform graph peakinfo
554	if {$tcl_platform(platform) == "windows"} {
555	set fp [open c:/gsas.config a]
556	} else {
557	set fp [open [file join ~ .gsas_config] a]
558	}
559
560	puts $fp "# EXPGUI saved options from [clock format [clock ticks]]"
561	foreach item {archive asorttype hsorttype filesort disaglSeparateBox \
562	font autoexpload autoiconify autotick autoGRWND} {
563	puts $fp "set expgui($item) [list $expgui($item)]"
564	}
565	if {$tcl_platform(platform) != "windows"} {
566	puts $fp "set env(GSASBACKSPACE) [list $env(GSASBACKSPACE)]"
567	}
568	foreach v {printout legend outname outcmd autoraise color_excl \
569	color_obs color_calc} {
570	puts $fp "set graph($v) [list $graph($v)]"
571	}
572	foreach v {obssym obssize exclsym exclsize} {
573	puts $fp "set peakinfo($v) [list $peakinfo($v)]"
574	}
575	close $fp
576	}
577
578	proc About { } {
579	global expgui expmap
580	tk_dialog .about {About...} \
581	"EXPGUI\n\
582	Jonathan Wasserman and Brian Toby\n\
583	NIST Center for Neutron Research\n\n\
584	2000, Not subject to copyright\n\n\
585	Revision [lindex $expgui(Revision) 1] (readexp.tcl [lindex $expmap(Revision) 1])\n\n\
586	Cite: B. H. Toby, EXPGUI, a graphical\n\
587	user interface for GSAS, J. Appl. Cryst.\n\
588	34, 210-21 (2001).
589	\n\n\
590	Generalized Structure Analysis System\n(GSAS)\n\
591	A. C. Larson and\n R. B. Von Dreele,\n LANSCE, Los Alamos\n\n\
592	" \
593	info 0 OK
594	}
595	proc Cite { } {
596	global expgui expmap
597	tk_dialog .about {Citations...} \
598	"If you use EXPGUI, please cite\n\n\
599	B.H. Toby, EXPGUI, a graphical\n\
600	user interface for GSAS, J. Appl. Cryst.\n\
601	34, 210-21 (2001).\n\n\
602	as well as\n\n\
603	A.C. Larson and R.B. Von Dreele,\n\
604	\"General Structure Analysis System (GSAS)\",\n\
605	Los Alamos National Laboratory Report\n\
606	LAUR 86-748 (2000)." \
607	info 0 OK
608	}
609
610	# this proc gets called when the export coordinate button is pressed
611	# it loads export
612	proc BuildCoordExpMenu {menu} {
613	global expgui_cmdlist expgui
614	# do this only once
615	$menu config -postcommand {}
616	$menu delete 1 end
617	# add the cif export routine
618	set cmd gsas2cif
619	set action {}
620	catch {set action [lindex $expgui_cmdlist($cmd) 0]}
621	if {$action != "" && $action != "-"} {
622	$menu add command -label $cmd -command [subst $action]
623	}
624	# get a list of files to read
625	set filelist [glob -nocomplain [file join $expgui(scriptdir) export_*.tcl]]
626	foreach file $filelist {
627	source $file
628	$menu add command -label $label -command $action
629	}
630	}
631
632	# utility export routines for the export_*.tcl files:
633	# make a box for export
634	proc MakeExportBox {win title webref} {
635	global expmap expgui
636	catch {destroy $win}
637	toplevel $win
638	wm title $win "Export coordinates"
639	if {$webref != ""} {
640	bind $win <Key-F1> $webref
641	}
642	pack [label $win.lbl -text $title] -side top -anchor center
643	pack [frame $win.ps] -side top -anchor w
644	pack [label $win.ps.lbl -text "Select phase: "] -side left
645	foreach num $expmap(phaselist) {
646	pack [button $win.ps.$num -text $num \
647	-command "SetExportPhase $num $win"] -side left
648	}
649	# leave a place for format-specific items
650	pack [frame $win.special] -side top
651	pack [frame $win.but] -side top -fill x -expand yes
652	pack [button $win.but.1 -text Write -command "destroy $win"] -side left
653	SetExportPhase [lindex $expmap(phaselist) 0] $win
654	pack [button $win.but.2 -text Quit \
655	-command "set expgui(export_phase) 0;destroy $win"] -side left
656	pack [button $win.but.help -text Help -bg yellow \
657	-command "MakeWWWHelp expgui.html ExportMSI"] \
658	-side right
659	}
660
661	# set the phase in response to the button
662	proc SetExportPhase {num win} {
663	global expmap expgui
664	foreach n $expmap(phaselist) {
665	if {$n == $num} {
666	$win.ps.$n config -relief sunken;
667	set expgui(export_phase) $num
668	} else {
669	$win.ps.$n config -relief raised
670	}
671	}
672	}
673
674	# wait until idle
675	proc afterawhile {} {
676	# cancel any other instances of this loop
677	after cancel afterawhile
678	after cancel whenidle
679	after cancel whenidle
680	after idle whenidle
681	}
682
683	# This is called every 2 seconds to check for changes to the .EXP file
684	proc whenidle {} {
685	global expgui tcl_platform
686	if $expgui(titleunchanged) {
687	if {$expgui(changed) != 0} {
688	wm title . "$expgui(expfile) (modified)"
689	set expgui(titleunchanged) 0
690	}
691	}
692	if {$expgui(expModifiedLast) == 0} {
693	after 2000 afterawhile
694	return
695	}
696	if {![file exists $expgui(expfile)]} {
697	after 2000 afterawhile
698	return
699	}
700	if {[file mtime $expgui(expfile)] != $expgui(expModifiedLast)} {
701	# we are "locked". Note that whenidle loop will be restarted later
702	if {$tcl_platform(platform) == "windows" && [file exists expgui.lck]} {
703	return
704	}
705	set ans [ReloadExpMsg [file tail $expgui(expfile)] $expgui(changed)]
706
707	if {$ans == 0} {
708	loadexp $expgui(expfile)
709	} elseif {$ans == 1} {
710	# reset the time to the next version
711	set expgui(expModifiedLast) [file mtime $expgui(expfile)]
712	} elseif {$ans == 2} {
713	SaveAsFile
714	}
715	}
716	after 2000 afterawhile
717	}
718
719	# place a message about changes over the main window
720	proc ReloadExpMsg {file changes} {
721	global expgui tcl_platform
722	set msg "File $file has been modified by another program"
723	if {$changes == 1} {
724	append msg " and you have made a change to this version.\n"
725	} elseif {$changes > 0} {
726	append msg " and you have made $changes changes to this version.\n"
727	} else {
728	append msg ".\n"
729	}
730	append msg "Do you want to use the newer (modified) version or continue with the older (previous) version of the file?"
731
732	set w .ask
733	catch {destroy $w}
734	toplevel $w -class Dialog
735	wm title $w "Reload?"
736	wm iconname $w "Reload?"
737	wm protocol $w WM_DELETE_WINDOW { }
738	wm transient $w .
739	bind $w <Key-F1> "MakeWWWHelp expguierr.html Overwrite"
740	pack [button $w.help -text Help -bg yellow \
741	-command "MakeWWWHelp expguierr.html Overwrite"] \
742	-side top -anchor e
743	frame $w.bot
744	pack $w.bot -side bottom
745	frame $w.top -class FixedFont
746	pack $w.top -side top -fill both -expand 1
747	label $w.top.msg -justify left \
748	-wraplength 5i -font {Times 18} \
749	-text $msg
750	if {$tcl_platform(platform) == "windows"} {
751	$w.top.msg config -font {Times 14}
752	}
753	pack $w.top.msg -side right -expand 1 -fill both -padx 3m -pady 3m
754	pack [button $w.bot.1 -text "Load new" \
755	-default active -command "set expgui(dialogbutton) 0" \
756	] -side left -expand 1 -padx 3m -pady 2m
757	pack [button $w.bot.2 -text "Continue with old" \
758	-command "set expgui(dialogbutton) 1"] \
759	-side left -expand 1 -padx 3m -pady 2m
760	if {$changes > 0} {
761	pack [button $w.bot.3 -text "Save edited version" \
762	-command "set expgui(dialogbutton) 2"] \
763	-side left -expand 1 -padx 3m -pady 2m
764	}
765	# Create a binding for <Return> on the dialog
766	bind $w <Return> "$w.bot.1 invoke"
767	wm withdraw $w
768	update idletasks
769
770	# for windows put the box in the upper left, for
771	# unix center it over the parent (in unix it appears later)
772	#if {$tcl_platform(platform) == "windows"} {
773	#wm geom $w +0+0
774	#} else {
775
776	# for now, always center the message over the main window
777	# center the new window in the middle of the parent
778	set x [expr [winfo x .] + [winfo width .]/2 - \
779	[winfo reqwidth $w]/2 - [winfo vrootx .]]
780	set y [expr [winfo y .] + [winfo height .]/2 - \
781	[winfo reqheight $w]/2 - [winfo vrooty .]]
782	wm geom $w +$x+$y
783	#}
784	wm deiconify $w
785
786	# Grab the focus
787	set oldFocus [focus]
788	set oldGrab [grab current $w]
789	if {[string compare $oldGrab ""]} {
790	set grabStatus [grab status $oldGrab]
791	}
792	catch {grab $w}
793	focus $w.bot.1
794	# for windows rearrange window stacking
795	# -- Removed since this will normally happen after the GSAS program
796	# has finished
797	#if {$tcl_platform(platform) == "windows"} {
798	#lower .
799	#raise $w .
800	#}
801	update idletasks
802
803	tkwait variable expgui(dialogbutton)
804	catch {focus $oldFocus}
805	destroy $w
806	if {[string compare $oldGrab ""]} {
807	if {![string compare $grabStatus "global"]} {
808	catch {grab -global $oldGrab}
809	} else {
810	catch {grab $oldGrab}
811	}
812	}
813	# for windows rearrange window stacking
814	#if {$tcl_platform(platform) == "windows"} {
815	#raise .
816	#}
817	return $expgui(dialogbutton)
818	}
819
820	# -------- called to confirm before exiting
821	proc catchQuit {} {
822	if {[confirmBeforeSave] == "Continue"} {
823	destroy .
824	}
825	}
826	# save the .EXP file before exiting?
827	proc confirmBeforeSave {} {
828	global expgui
829	if !$expgui(changed) {
830	return "Continue"
831	}
832	set decision [tk_dialog .instrSaveData {Save .EXP changes} \
833	{You have made changes to the Experiment, but the changes are not saved. Select an option:} \
834	{} 0 "Save and Exit" "Exit without Save" "Cancel exit command"]
835	switch $decision {
836	0 { savearchiveexp; return "Continue" }
837	1 { return "Continue" }
838	2 { return "Cancel" }
839	}
840	}
841
842	# setup buttons for each phase on the phase page
843	proc setphases {} {
844	global expgui expmap
845	eval destroy [winfo children $expgui(phaseFrame).top.ps]
846	pack [label $expgui(phaseFrame).top.ps.0 -text Phase:] -side left
847	foreach num $expmap(phaselist) {
848	pack [button $expgui(phaseFrame).top.ps.$num -text $num \
849	-command "SelectOnePhase $num" -padx 1.5m] -side left
850	}
851	if {[file executable $expgui(exptool)] && \
852	[llength $expmap(phaselist)]} {
853	pack [button $expgui(phaseFrame).top.ps.10 \
854	-text "Replace" -command MakeReplacePhaseBox \
855	] -side left
856	}
857	}
858
859	# Procedure to respond to changes the phase.
860	# This loads the "phases" widgets with data corresponding to the selected phase.
861	proc SelectOnePhase {num} {
862	global entryvar entrycmd entrybox expmap expgui
863	# if no phase has been selected, select the first one
864	if {$num == ""} {set num [lindex $expmap(phaselist) 0]}
865
866	set crsPhase {}
867	$expgui(atomxform) config -text "Xform Atoms" -state disabled
868	foreach n $expmap(phaselist) type $expmap(phasetype) {
869	if {$n == $num} {
870	catch {$expgui(phaseFrame).top.ps.$num config -relief sunken}
871	set crsPhase $num
872	if {$type == 3} {
873	set expgui(phasetype) "Magnetic\nOnly"
874	} elseif {$type == 2} {
875	set expgui(phasetype) "Magnetic\n& Nuclear"
876	} elseif {$type == 4} {
877	set expgui(phasetype) "Macromolecular"
878	} else {
879	set expgui(phasetype) ""
880	}
881	} else {
882	catch {$expgui(phaseFrame).top.ps.$n config -relief raised}
883	}
884	}
885	# no phase is selected
886	if {$crsPhase == "" \|\| [llength $expmap(phaselist)] == 0} {
887	# disable traces on entryvar
888	set entrycmd(trace) 0
889	set entrycmd(phasename) ""
890	set entryvar(phasename) ""
891	foreach ent {a b c alpha beta gamma} {
892	set entryvar($ent) ""
893	}
894	foreach ent {cellref celldamp} {
895	set entrycmd($ent) ""
896	set entryvar($ent) ""
897	}
898	set expgui(curPhase) {}
899	# enable traces on entryvar
900	set entrycmd(trace) 1
901	$expgui(EditingAtoms) config -text ""
902	DisplayAtom 0 0
903	DisplayU 0 0
904	DisplayRefFlags 0 0
905	$expgui(atomlistbox) delete 0 end
906	return
907	}
908
909	# don't reload the last displayed phase
910	if {$expgui(curPhase) == $crsPhase} return
911
912	##########################################################
913	# load and display a phase
914	##########################################################
915	# disable traces on entryvar while loading
916	set entrycmd(trace) 0
917	# phase title
918	set entrycmd(phasename) "phaseinfo $crsPhase name"
919	set entryvar(phasename) [phaseinfo $crsPhase name]
920	# cell parameters & flags
921	foreach ent {a b c alpha beta gamma} {
922	set entryvar($ent) [phaseinfo $crsPhase $ent]
923	}
924	foreach ent {cellref celldamp} {
925	set entrycmd($ent) "phaseinfo $crsPhase $ent"
926	set entryvar($ent) [phaseinfo $crsPhase $ent]
927	}
928
929	# initialize atoms display & disable
930	DisplayAtom 0 0
931	DisplayU 0 0
932	DisplayRefFlags 0 0
933	$expgui(EditingAtoms) config -text ""
934
935	DisplayAllAtoms $crsPhase
936
937	# enable traces on entryvar now
938	set entrycmd(trace) 1
939	}
940
941	set expgui(noreenterDisplayAllAtoms) 0
942	# Populate expgui(atomlistbox) (a ScrolledListBox) with atoms
943	# from the selected phase.
944	proc DisplayAllAtoms {curPhase "mode reset"} {
945	global entryvar entrycmd expmap expgui
946	# if it does not show, we don't have a phase or we are already displaying
947	# don't bother
948	if {$expgui(pagenow) != "phaseFrame"} return
949	if {$curPhase == ""} return
950	if $expgui(noreenterDisplayAllAtoms) return
951	# prevent reentry
952	set expgui(noreenterDisplayAllAtoms) 1
953	# set the current phase
954	set expgui(curPhase) $curPhase
955	if {$mode != "reset"} {
956	# save the scrolled position
957	set pos [lindex [$expgui(atomlistbox) yview] 0]
958	} else {
959	# for reset, do not keep the previously selected atoms
960	set expgui(selectedatomlist) {}
961	}
962	$expgui(atomlistbox) delete 0 end
963	# displaying a macromolecular phase?
964	if {[lindex $expmap(phasetype) [expr {$expgui(curPhase) - 1}]] == 4} {
965	set mm 1
966	$expgui(phaseFrame).top.ps.10 config -state disabled
967	$expgui(AddAtomBut) config -state disabled
968	pleasewait "loading atoms..."
969	} else {
970	set mm 0
971	if {[file executable $expgui(exptool)]} {
972	$expgui(phaseFrame).top.ps.10 config -state normal
973	$expgui(AddAtomBut) config -state normal
974	}
975	}
976
977	# prepare header info
978	set maxline I
979	set phase $expgui(curPhase)
980	set atomlist {}
981	set typehead "type "
982	set namehead " name "
983	set multhead "Mult"
984	set coordhead " "
985	if {$mm} {
986	set cmd mmatominfo
987	set frachead "Occ."
988	} else {
989	set cmd atominfo
990	set frachead "Occupancy"
991	}
992	set reshead "res/grp/#"
993	# sort the atoms, as requested
994	if {$expgui(asorttype) == "type"} {
995	# sort on atom type
996	set typehead "type* "
997	foreach atom $expmap(atomlist_$phase) {
998	lappend atomlist "$atom [$cmd $phase $atom type] $phase"
999	}
1000	set expmap(atomlistboxcontents) [lsort -ascii -index 1 $atomlist]
1001	} elseif {$expgui(asorttype) == "number"} {
1002	# sort on atom number
1003	set namehead "* name "
1004	foreach atom $expmap(atomlist_$phase) {
1005	lappend atomlist "$atom $atom $phase"
1006	}
1007	set expmap(atomlistboxcontents) [lsort -integer -index 1 $atomlist]
1008	} elseif {$expgui(asorttype) == "mult"} {
1009	if {$mm} {
1010	set reshead "res*/grp/#"
1011	foreach atom $expmap(atomlist_$phase) {
1012	lappend atomlist "$atom [mmatominfo $phase $atom residue] $phase"
1013	}
1014	set expmap(atomlistboxcontents) [lsort -ascii -index 1 $atomlist]
1015	} else {
1016	# sort on atom number
1017	set multhead "Mlt*"
1018	foreach atom $expmap(atomlist_$phase) {
1019	lappend atomlist "$atom [atominfo $phase $atom mult] $phase"
1020	}
1021	set expmap(atomlistboxcontents) [lsort -integer -decreasing -index 1 $atomlist]
1022	}
1023	} elseif {$expgui(asorttype) == "occupancy"} {
1024	# sort on atom number
1025	if {$mm} {
1026	set frachead " Occ* "
1027	} else {
1028	set frachead " Occup* "
1029	}
1030	foreach atom $expmap(atomlist_$phase) {
1031	lappend atomlist "$atom [$cmd $phase $atom frac] $phase"
1032	}
1033	set expmap(atomlistboxcontents) [lsort -real -decreasing -index 1 $atomlist]
1034	} elseif {$expgui(asorttype) == "x"} {
1035	# sort on x
1036	set coordhead "(x*)"
1037	foreach atom $expmap(atomlist_$phase) {
1038	lappend atomlist "$atom [$cmd $phase $atom x] $phase"
1039	}
1040	set expmap(atomlistboxcontents) [lsort -real -index 1 $atomlist]
1041	} elseif {$expgui(asorttype) == "y"} {
1042	# sort on y
1043	set coordhead "(y*)"
1044	foreach atom $expmap(atomlist_$phase) {
1045	lappend atomlist "$atom [$cmd $phase $atom y] $phase"
1046	}
1047	set expmap(atomlistboxcontents) [lsort -real -index 1 $atomlist]
1048	} elseif {$expgui(asorttype) == "z"} {
1049	# sort on z
1050	set coordhead "(z*)"
1051	foreach atom $expmap(atomlist_$phase) {
1052	lappend atomlist "$atom [$cmd $phase $atom z] $phase"
1053	}
1054	set expmap(atomlistboxcontents) [lsort -real -index 1 $atomlist]
1055	} else {
1056	error "Bad expgui(asorttype) = $expgui(asorttype)"
1057	}
1058
1059	set expgui(atomlistboxline) {}
1060	# loop over atoms
1061	foreach tuple $expmap(atomlistboxcontents) {
1062	set atom [lindex $tuple 0]
1063	set phase [lindex $tuple 2]
1064	lappend expgui(atomlistboxline) $atom
1065	$expgui(atomlistbox) insert end \
1066	[FormatAtomLine $atom $phase maxline]
1067	}
1068	$expgui(atomtitle) delete 0 end
1069
1070	# create the header
1071	if {$mm} {
1072	$expgui(atomtitle) insert end [format "%12s %9s %6s %8s%29s %4s %s" \
1073	$namehead $reshead $typehead "ref/damp " \
1074	"fractional coordinates$coordhead" \
1075	"$frachead" \
1076	" Uiso"]
1077	donewait
1078	} elseif {$maxline == "A"} {
1079	$expgui(atomtitle) insert end [format "%10s %6s %8s%29s %9s %s" \
1080	$namehead $typehead "ref/damp " \
1081	"fractional coordinates$coordhead" \
1082	"$multhead $frachead" \
1083	" Uiso/Uij "]
1084	} else {
1085	$expgui(atomtitle) insert end [format "%10s %6s %8s%29s %9s %s" \
1086	$namehead $typehead "ref/damp " \
1087	"fractional coordinates$coordhead" \
1088	"$multhead $frachead" \
1089	" Uiso"]
1090	}
1091	if {$mode != "reset"} {
1092	# restore the selected items
1093	foreach i $expgui(selectedatomlist) {
1094	$expgui(atomlistbox) selection set $i
1095	}
1096	# restore the last scrolled position
1097	$expgui(atomlistbox) yview moveto $pos
1098	}
1099	# clear the reentry flag
1100	set expgui(noreenterDisplayAllAtoms) 0
1101	}
1102
1103	proc FormatAtomLine {atom phase maxline_var} {
1104	global expmap
1105	if {[lindex $expmap(phasetype) [expr {$phase - 1}]] == 4} {
1106	foreach type {x u f} {
1107	if {[mmatominfo $phase $atom ${type}ref]} {
1108	append refflag "[string toupper $type][mmatominfo $phase $atom ${type}damp] "
1109	} else {
1110	append refflag " [mmatominfo $phase $atom ${type}damp] "
1111	}
1112	}
1113	set line [format \
1114	"%5d %-6s %-3s%-2s%4d %-6s %8s %9.5f%9.5f%9.5f%8.4f %7.4f" \
1115	$atom \
1116	[mmatominfo $phase $atom label] \
1117	[mmatominfo $phase $atom residue] \
1118	[mmatominfo $phase $atom group] \
1119	[mmatominfo $phase $atom resnum] \
1120	[mmatominfo $phase $atom type] \
1121	$refflag \
1122	[mmatominfo $phase $atom x] \
1123	[mmatominfo $phase $atom y] \
1124	[mmatominfo $phase $atom z] \
1125	[mmatominfo $phase $atom frac] \
1126	[mmatominfo $phase $atom Uiso]
1127	]
1128	} elseif {[atominfo $phase $atom temptype] == "A"} {
1129	foreach type {x u f} {
1130	if {[atominfo $phase $atom ${type}ref]} {
1131	append refflag "[string toupper $type][atominfo $phase $atom ${type}damp] "
1132	} else {
1133	append refflag " [atominfo $phase $atom ${type}damp] "
1134	}
1135	}
1136	# want to set maxline in parent
1137	upvar $maxline_var maxline
1138	set maxline A
1139	# aniso
1140	set line [format "%3d %-6s %-6s %8s %10.6f%10.6f%10.6f%4d%9.4f" \
1141	$atom \
1142	[atominfo $phase $atom label] \
1143	[atominfo $phase $atom type] \
1144	$refflag \
1145	[atominfo $phase $atom x] \
1146	[atominfo $phase $atom y] \
1147	[atominfo $phase $atom z] \
1148	[atominfo $phase $atom mult] \
1149	[atominfo $phase $atom frac]
1150	]
1151	append line [format " %9.5f%9.5f%9.5f%9.5f%9.5f%9.5f" \
1152	[atominfo $phase $atom U11] \
1153	[atominfo $phase $atom U22] \
1154	[atominfo $phase $atom U33] \
1155	[atominfo $phase $atom U12] \
1156	[atominfo $phase $atom U23] \
1157	[atominfo $phase $atom U13]
1158	]
1159	} else {
1160	foreach type {x u f} {
1161	if {[atominfo $phase $atom ${type}ref]} {
1162	append refflag "[string toupper $type][atominfo $phase $atom ${type}damp] "
1163	} else {
1164	append refflag " [atominfo $phase $atom ${type}damp] "
1165	}
1166	}
1167	set line [format \
1168	"%3d %-6s %-6s %8s %10.6f%10.6f%10.6f%4d%9.4f %9.5f" \
1169	$atom \
1170	[atominfo $phase $atom label] \
1171	[atominfo $phase $atom type] \
1172	$refflag \
1173	[atominfo $phase $atom x] \
1174	[atominfo $phase $atom y] \
1175	[atominfo $phase $atom z] \
1176	[atominfo $phase $atom mult] \
1177	[atominfo $phase $atom frac] \
1178	[atominfo $phase $atom Uiso]
1179	]
1180	}
1181	return $line
1182	}
1183
1184	# update the display of atom as they are changed
1185	proc UpdateAtomLine {atomlist phase} {
1186	global expgui
1187	# for lots of atoms, it is faster to repaint the listbox
1188	if {[llength $atomlist] > 25} {
1189	DisplayAllAtoms $expgui(curPhase) noreset
1190	return
1191	}
1192	foreach atom $atomlist {
1193	set linenum [lsearch -exact $expgui(atomlistboxline) $atom]
1194	$expgui(atomlistbox) delete $linenum
1195	$expgui(atomlistbox) insert $linenum \
1196	[FormatAtomLine $atom $phase maxline]
1197	}
1198	# restore the selected items
1199	foreach i $expgui(selectedatomlist) {
1200	$expgui(atomlistbox) selection set $i
1201	}
1202	}
1203
1204	# Procedure to select all atoms in response to a right-click
1205	proc SelectAllAtoms {} {
1206	global expgui
1207	$expgui(atomlistbox) selection set 0 end
1208	# call editRecord in case trace was called before the selection was made
1209	editRecord
1210	}
1211
1212	# Procedure to respond to left mouse release in the atoms Pane
1213	proc editRecord { args } {
1214	global entrycmd expgui
1215	set expgui(selectedatomlist) [$expgui(atomlistbox) curselection]
1216	# disable traces on entryvar for right now
1217	set entrycmd(trace) 0
1218
1219	if {[llength $expgui(selectedatomlist)] == 0} {
1220	if $expgui(debug) {error "Attempt display non-existent atoms"}
1221	} elseif {[llength $expgui(selectedatomlist)] == 1} {
1222	editOneRecord $expgui(selectedatomlist)
1223	} else {
1224	editMultipleRecords $expgui(selectedatomlist)
1225	}
1226	# reenable traces on entryvar
1227	set entrycmd(trace) 1
1228	# repaint the atoms box in case anything was changed
1229	# DisplayAllAtoms noreset
1230	}
1231
1232	proc editOneRecord { AtomIndex } {
1233	global expmap expgui
1234	# get atom number & phase
1235	set tuple [lindex $expmap(atomlistboxcontents) $AtomIndex]
1236	set atomnum [lindex $tuple 0]
1237	set p [lindex $tuple 2]
1238	DisplayU $atomnum $p
1239	DisplayAtom $atomnum $p
1240	DisplayRefFlags $atomnum $p
1241	$expgui(EditingAtoms) config -text "Editing atom #$atomnum -- [atominfo $p $atomnum label]"
1242	$expgui(atomxform) config -text "Xform Atom" -state normal
1243	}
1244
1245	# this will not work for a multi-phase list of atoms (yet)
1246	proc editMultipleRecords { AtomIndexList } {
1247	global expmap expgui
1248	set numberList {}
1249	# current phase
1250	set p $expgui(curPhase)
1251	foreach AtomIndex $AtomIndexList {
1252	# get atom number & phase
1253	set tuple [lindex $expmap(atomlistboxcontents) $AtomIndex]
1254	lappend numberList [lindex $tuple 0]
1255	# set p [lindex $tuple 2]
1256	}
1257	# this needs to track by phase
1258	$expgui(EditingAtoms) config -text \
1259	"Set refinement options: atoms [CompressList $numberList]"
1260	DisplayU 0 0
1261	DisplayAtom 0 0
1262	# this needs to track by phase
1263	DisplayRefFlags $numberList $p
1264	$expgui(atomxform) config -text "Xform Atoms" -state normal
1265	}
1266
1267	# format a string of numbers to save space, e.g. "1 2 3 4 6 7 19 13 14 15"
1268	# becomes "1-4,6,7,13-15,19"
1269	proc CompressList {numberList "max 9999"} {
1270	# format the number list to save space
1271	set lastnum -99
1272	set flist {}
1273	set count 0
1274	set length 0
1275	if [catch {set sortlist [lsort -integer $numberList]}] {return $numberList}
1276	foreach num $sortlist {
1277	set next [expr $lastnum+1]
1278	if {$num != $next} {
1279	if {$count == 0 && $flist != ""} {
1280	if {[string length $flist] - $length > $max} {
1281	set length [string length $flist]
1282	append flist ",\n$num"
1283	} else {
1284	append flist ",$num"
1285	}
1286	} elseif {$count == 1 && $flist != ""} {
1287	if {[string length $flist] - $length > $max} {
1288	set length [string length $flist]
1289	append flist ",$lastnum,\n$num"
1290	} else {
1291	append flist ",$lastnum,$num"
1292	}
1293	} elseif {$flist != ""} {
1294	if {[string length $flist] - $length > $max} {
1295	set length [string length $flist]
1296	append flist "-$lastnum,\n$num"
1297	} else {
1298	append flist "-$lastnum,$num"
1299	}
1300	} else {
1301	append flist "$num"
1302	}
1303	set lastnum $num
1304	set count 0
1305	} else {
1306	incr count
1307	incr lastnum
1308	}
1309	}
1310	if {$count == 1 && $flist != ""} {
1311	append flist ",$lastnum"
1312	} elseif {$flist != "" && $count > 1} {
1313	append flist "-$lastnum"
1314	}
1315	return $flist
1316	}
1317
1318	# Procedure to display Isotropic or Anisotropic temperature factors
1319	# Changes the display to one entry widget for Isotropic motion OR
1320	# 6 entry widgets for Anisotropic motion in Frame3.
1321	# or disables the widet entirly if atom = 0
1322	proc DisplayU { atomnum p} {
1323	global expgui entryvar entrycmd expmap
1324	set mm 0
1325	if {$atomnum == 0} {
1326	set iOrA disable
1327	} elseif {[lindex $expmap(phasetype) 0] == 4} {
1328	set mm 1
1329	set iOrA I
1330	} else {
1331	set iOrA [atominfo $p $atomnum temptype]
1332	}
1333
1334	set firstbox [lindex $expgui(anisolabels) 0]
1335	if { $iOrA == "A" } {
1336	$firstbox config -text "U11 "
1337	foreach item $expgui(anisolabels) {
1338	$item config -fg black
1339	}
1340	foreach item $expgui(anisoentry) var {U11 U22 U33 U12 U13 U23} {
1341	set entrycmd($var) "atominfo $p $atomnum $var"
1342	set entryvar($var) [eval $entrycmd($var)]
1343	$item config -fg black -state normal -bg white
1344	}
1345	} elseif { $iOrA == "I" \|\| $iOrA == "disable"} {
1346	foreach item $expgui(anisolabels) {
1347	$item config -fg $expgui(bkgcolor1)
1348	}
1349	foreach item [lrange $expgui(anisoentry) 1 end] \
1350	var {U22 U33 U12 U13 U23} {
1351	set entrycmd($var) ""
1352	set entryvar($var) ""
1353	$item config -fg $expgui(bkgcolor1) -bg $expgui(bkgcolor1) \
1354	-state disabled
1355	}
1356	if { $iOrA == "disable"} {
1357	set entrycmd($var) ""
1358	set entryvar($var) ""
1359	[lindex $expgui(anisoentry) 0] config \
1360	-fg $expgui(bkgcolor1) -bg $expgui(bkgcolor1) \
1361	-state disabled
1362	} elseif {$mm} {
1363	set entrycmd(U11) "mmatominfo $p $atomnum Uiso"
1364	set entryvar(U11) [eval $entrycmd(U11)]
1365	$firstbox config -text Uiso -fg black
1366	[lindex $expgui(anisoentry) 0] config -fg black -bg white -state normal
1367	} else {
1368	set entrycmd(U11) "atominfo $p $atomnum Uiso"
1369	set entryvar(U11) [eval $entrycmd(U11)]
1370	$firstbox config -text Uiso -fg black
1371	[lindex $expgui(anisoentry) 0] config -fg black -bg white -state normal
1372	}
1373	}
1374	}
1375
1376	# need to think about multiple phases
1377
1378	# Procedure to display refinement flags
1379	proc DisplayRefFlags { atomnum p} {
1380	global expgui entryvar entrycmd expmap
1381	if {$atomnum == 0} {
1382	foreach label $expgui(atomreflbl) {
1383	$label config -fg $expgui(bkgcolor1)
1384	}
1385	foreach entry $expgui(atomref) {
1386	$entry config -state disabled \
1387	-fg $expgui(bkgcolor1) -bg $expgui(bkgcolor1)
1388	# turn off checkbuttons
1389	catch {$entry deselect}
1390
1391	}
1392	return
1393	}
1394	foreach label $expgui(atomreflbl) {
1395	$label config -fg black
1396	}
1397	foreach entry $expgui(atomref) {
1398	$entry config -state normal -fg black -bg $expgui(bkgcolor1)
1399	}
1400	if {[lindex $expmap(phasetype) 0] == 4} {
1401	foreach var {xref uref fref xdamp udamp fdamp} {
1402	set entrycmd($var) "mmatominfo $p [list $atomnum] $var"
1403	set entryvar($var) [eval $entrycmd($var)]
1404	}
1405	} else {
1406	foreach var {xref uref fref xdamp udamp fdamp} {
1407	set entrycmd($var) "atominfo $p [list $atomnum] $var"
1408	set entryvar($var) [eval $entrycmd($var)]
1409	}
1410	}
1411	}
1412
1413	# Procedure to display an atom in the atom edit boxes
1414	proc DisplayAtom { atomnum p} {
1415	global expgui entryvar entrycmd expmap
1416	if {$atomnum == 0} {
1417	foreach label $expgui(atomlabels) {
1418	$label config -fg $expgui(bkgcolor1)
1419	}
1420	foreach entry $expgui(atomentry) {
1421	$entry config -state disabled \
1422	-fg $expgui(bkgcolor1) -bg $expgui(bkgcolor1)
1423	}
1424	return
1425	}
1426	foreach label $expgui(atomlabels) {
1427	$label config -fg black
1428	}
1429	foreach entry $expgui(atomentry) {
1430	$entry config -state normal -fg black -bg white
1431	}
1432	if {[lindex $expmap(phasetype) 0] == 4} {
1433	foreach var {x y z label frac } {
1434	set entrycmd($var) "mmatominfo $p $atomnum $var"
1435	set entryvar($var) [eval $entrycmd($var)]
1436	}
1437	} else {
1438	foreach var {x y z label frac } {
1439	set entrycmd($var) "atominfo $p $atomnum $var"
1440	set entryvar($var) [eval $entrycmd($var)]
1441	}
1442	}
1443	}
1444
1445	# make a histogram box; used in MakeHistPane,
1446	proc MakeHistBox {frm} {
1447	global expgui
1448	grid [label $frm.mode -text "Select a Histogram" \
1449	-bg beige -anchor center] \
1450	-row 0 -column 0 -columnspan 2 -sticky ew
1451	bind $frm.mode <Button-1> {
1452	set i [lsearch $expgui(AllowedHistSelectModes) $expgui(globalmode)]
1453	set expgui(globalmode) [lindex \
1454	"$expgui(AllowedHistSelectModes) \
1455	$expgui(AllowedHistSelectModes)" [incr i]]
1456	sethistlist
1457	}
1458	bind $frm.mode <Button-3> {set expgui(globalmode) 0; sethistlist}
1459	grid [listbox $frm.title -height 1 -relief flat \
1460	-exportselection 0 ] -row 1 -column 0 -sticky ew
1461	grid [listbox $frm.lbox -height 10 -width 25 \
1462	-exportselection 0 \
1463	-xscrollcommand "$frm.x set" \
1464	-yscrollcommand "$frm.y set" \
1465	] -row 2 -column 0 -sticky news
1466	lappend expgui(HistSelectList) $frm
1467	grid [scrollbar $frm.x -orient horizontal \
1468	-command "move2boxesX \" $frm.title $frm.lbox \" "
1469	] -row 3 -column 0 -sticky ew
1470	grid [scrollbar $frm.y \
1471	-command "$frm.lbox yview"] \
1472	-row 2 -column 1 -sticky ns
1473	grid columnconfigure $frm 0 -weight 1
1474	grid rowconfigure $frm 2 -weight 1
1475	}
1476
1477	# update the histogram list
1478	# to do: show histogram ref flags?
1479	proc sethistlist {} {
1480	global expgui expmap
1481	array set lbl {
1482	1 "Select 1 or more\nTOF Histograms"
1483	2 "Select 1 or more\nCW Neutron Histograms"
1484	3 "Select 1 or more\nAlpha 1,2 X-ray Histograms"
1485	4 "Select 1 or more\nmonochromatic X-ray Histograms"
1486	5 "Select 1 or more Energy\nDispersive X-ray Histograms"
1487	6 "Select 1 or more of\n any type Histograms"
1488	}
1489	foreach lbox $expgui(HistSelectList) {
1490	$lbox.title delete 0 end
1491	$lbox.lbox delete 0 end
1492	if {$expgui(globalmode) != 0} {
1493	$lbox.lbox config -selectmode extended
1494	$lbox.mode config -text $lbl($expgui(globalmode)) -bg yellow
1495	} else {
1496	$lbox.lbox config -selectmode browse
1497	$lbox.mode config -text "Select a histogram" -bg beige
1498	}
1499	}
1500	# disable the unallowed pages in all mode
1501	if {$expgui(globalmode) == 6} {
1502	foreach pair $expgui(GlobalModeAllDisable) {
1503	if {$expgui(pagenow) == [lindex $pair 0]} {
1504	RaisePage lsFrame
1505	}
1506	eval [lindex $pair 1] -state disabled
1507	}
1508	} else {
1509	foreach pair $expgui(GlobalModeAllDisable) {
1510	eval [lindex $pair 1] -state normal
1511	}
1512	}
1513	set histlist {}
1514	if {$expgui(hsorttype) == "type"} {
1515	# sort on histogram type
1516	foreach h [lsort -integer -increasing $expmap(powderlist)] {
1517	lappend histlist "$h [string range $expmap(htype_$h) 1 2]"
1518	}
1519	set expmap(histlistboxcontents) [lsort -ascii -index 1 $histlist]
1520	} elseif {$expgui(hsorttype) == "number"} {
1521	# sort on histogram number
1522	foreach h [lsort -integer -increasing $expmap(powderlist)] {
1523	lappend histlist "$h $h"
1524	}
1525	set expmap(histlistboxcontents) [lsort -integer -index 1 $histlist]
1526	} elseif {$expgui(hsorttype) == "bank"} {
1527	# sort on original bank number
1528	foreach h [lsort -integer -increasing $expmap(powderlist)] {
1529	lappend histlist "$h [histinfo $h bank]"
1530	}
1531	set expmap(histlistboxcontents) [lsort -integer -index 1 $histlist]
1532	} elseif {$expgui(hsorttype) == "angle"} {
1533	# sort on wavelength (CW) or angle (E disp.)
1534	foreach h [lsort -integer -increasing $expmap(powderlist)] {
1535	if {[string range $expmap(htype_$h) 2 2] == "T"} {
1536	set det [format %8.2f [histinfo $h tofangle]]
1537	} elseif {[string range $expmap(htype_$h) 2 2] == "C"} {
1538	set det [format %8.5f [histinfo $h lam1]]
1539	} elseif {[string range $expmap(htype_$h) 2 2] == "E"} {
1540	set det [format %8.2f [histinfo $h lam1]]
1541	} else {
1542	set det {}
1543	}
1544	lappend histlist "$h $det"
1545	}
1546	set expmap(histlistboxcontents) [lsort -real -index 1 $histlist]
1547	}
1548
1549	# title field needs to match longest title
1550	foreach lbox $expgui(HistSelectList) {
1551	$lbox.title insert end [format "%2s %s %4s %8s %-67s" \
1552	"h#" \
1553	type \
1554	bank \
1555	"ang/wave" \
1556	" title" \
1557	]
1558	}
1559	foreach tuple $expmap(histlistboxcontents) {
1560	set h [lindex $tuple 0]
1561
1562	if {$expgui(globalmode) == 1} {
1563	if {[string range $expmap(htype_$h) 2 2] != "T"} continue
1564	} elseif {$expgui(globalmode) == 2} {
1565	if {[string range $expmap(htype_$h) 1 2] != "NC"} continue
1566	} elseif {$expgui(globalmode) == 3} {
1567	if {[string range $expmap(htype_$h) 1 2] != "XC" \|\| \
1568	[histinfo $h lam2] == 0.0} continue
1569	} elseif {$expgui(globalmode) == 4} {
1570	if {[string range $expmap(htype_$h) 1 2] != "XC" \|\| \
1571	[histinfo $h lam2] != 0.0} continue
1572	} elseif {$expgui(globalmode) == 5} {
1573	if {[string range $expmap(htype_$h) 1 2] != "XE"} continue
1574	}
1575
1576	if {[string range $expmap(htype_$h) 2 2] == "T"} {
1577	set det [format %8.2f [histinfo $h tofangle]]
1578	} elseif {[string range $expmap(htype_$h) 2 2] == "C"} {
1579	set det [format %8.5f [histinfo $h lam1]]
1580	} elseif {[string range $expmap(htype_$h) 2 2] == "E"} {
1581	set det [format %8.2f [histinfo $h lam1]]
1582	} else {
1583	set det {}
1584	}
1585	foreach lbox $expgui(HistSelectList) {
1586	$lbox.lbox insert end [format "%2d %s %4d %8s %-67s" \
1587	$h \
1588	[string range $expmap(htype_$h) 1 3] \
1589	[histinfo $h bank] \
1590	$det \
1591	[string range [histinfo $h title] 0 66] \
1592	]
1593	}
1594	}
1595	UpdateCurrentPage
1596	}
1597
1598	proc UpdateCurrentPage {} {
1599	global expgui
1600	foreach set $expgui(frameactionlist) {
1601	if {$expgui(pagenow) == [lindex $set 0]} {catch [lindex $set 1]}
1602	}
1603	}
1604
1605	#-----------------------------------------------------------------------
1606	# ----------- draw Histogram page
1607	#-----------------------------------------------------------------------
1608	proc DisplayHistogram {} {
1609	global expgui entrycmd entryvar entrybox expmap
1610
1611	# trap if more than one histogram is selected unless global mode
1612	if {$expgui(globalmode) == 0 && [llength $expgui(curhist)] > 1} {
1613	set expgui(curhist) [lindex $expgui(curhist) 0]
1614	}
1615
1616	# disable the add histogram button if no phases are present
1617	catch {
1618	foreach c [winfo children $expgui(histFrame).bb] {
1619	if {[llength $expmap(phaselist)] == 0} {
1620	$c configure -state disabled
1621	} else {
1622	$c configure -state normal
1623	}
1624	}
1625	}
1626
1627	# display the selected histograms
1628	$expgui(histFrame).hs.lbox selection clear 0 end
1629	foreach h $expgui(curhist) {
1630	$expgui(histFrame).hs.lbox selection set $h
1631	}
1632
1633	# disable traces on entryvar for right now
1634	set entrycmd(trace) 0
1635
1636	# get histogram list
1637	set histlist {}
1638	foreach item $expgui(curhist) {
1639	lappend histlist [lindex $expmap(powderlist) $item]
1640	}
1641	# must have at least one histogram selected here
1642	if {[llength $histlist] == 0} {
1643	set expgui(backtermlbl) ""
1644	set expgui(backtypelbl) ""
1645	foreach var {bref bdamp absref absdamp} {
1646	set entrycmd($var) ""
1647	set entryvar($var) ""
1648	}
1649	$expgui(histFrame).top.txt config -text "No Selected Histograms"
1650	grid $expgui(histFrame).top -column 1 -row 0 -sticky nsew
1651	set expgui(bkglbl) ""
1652	set expgui(abslbl) ""
1653	eval destroy [winfo children $expgui(diffBox)]
1654	set entrycmd(trace) 1
1655	return
1656	}
1657
1658	if {$expgui(globalmode) != 0} {
1659	set expgui(backtermlbl) ""
1660	set expgui(backtypelbl) ""
1661	foreach var {bref bdamp absref absdamp} {
1662	set entrycmd($var) "histinfo [list $histlist] $var"
1663	set entryvar($var) [histinfo [lindex $histlist 0] $var]
1664	}
1665	} else {
1666	set hist $histlist
1667	set terms [histinfo $hist backterms]
1668	set expgui(backtermlbl) "($terms terms)"
1669	# background type 3 & 9 have gone away
1670	if {[histinfo $hist backtype] == 3 \|\| [histinfo $hist backtype] == 9} {
1671	MyMessageBox -parent . -title "Background Change" \
1672	-type ok -default ok \
1673	-icon warning \
1674	-message "Background function #[histinfo $hist backtype] is no longer supported -- the function will now be changed to type #1 & the values reset"
1675	histinfo $histlist backtype set 1
1676	incr expgui(changed)
1677	for {set num 1 } { $num <= $terms } { incr num } {
1678	set var "bterm$num"
1679	histinfo $histlist $var set 0
1680	incr expgui(changed)
1681	}
1682	}
1683	set expgui(backtypelbl) "Function type [histinfo $hist backtype]"
1684	foreach var {bref bdamp absref absdamp} {
1685	set entrycmd($var) "histinfo $hist $var"
1686	set entryvar($var) [eval $entrycmd($var)]
1687	}
1688	}
1689	# Top box
1690	if $expgui(haveBW) {
1691	catch {destroy $expgui(histFrame).pflag}
1692	}
1693	if {$expgui(globalmode) != 0} {
1694	$expgui(histFrame).top.txt config \
1695	-text "Selected Histograms: [CompressList $histlist]"
1696	grid $expgui(histFrame).top -column 1 -row 0 -sticky nsew
1697	set expgui(bkglbl) "Globally Edit Background"
1698	set expgui(abslbl) "Globally Edit Absorption"
1699	} else {
1700	grid forget $expgui(histFrame).top
1701	set expgui(bkglbl) "Edit Background"
1702	set expgui(abslbl) "Edit Abs./Refl."
1703	if {$expgui(haveBW) && [llength $expmap(phaselist)] > 1} {
1704	TitleFrame $expgui(histFrame).pflag \
1705	-borderwidth 4 -side left -relief groove \
1706	-text "Phase Flags"
1707	set expgui(pflag) [$expgui(histFrame).pflag getframe]
1708	grid $expgui(histFrame).pflag -column 1 -row 1 -sticky nsew
1709	grid rowconfigure $expgui(histFrame) 2 -minsize 35
1710	foreach p $expmap(phaselist) {
1711	pack [checkbutton $expgui(pflag).$p \
1712	-command "GetPhaseFlags $hist" \
1713	-variable expgui(pflag$p) -text $p] -side left
1714	if {[lsearch $expmap(phaselist_$hist) $p] == -1} {
1715	set expgui(pflag$p) 0
1716	} else {
1717	set expgui(pflag$p) 1
1718	}
1719	}
1720	}
1721	}
1722
1723	# diffractometer constants
1724	foreach var {lam1 lam2 kratio pola ipola ddamp zero \
1725	wref pref dcref daref ratref ttref zref } {
1726	set entrycmd($var) "histinfo [list $histlist] $var"
1727	set entryvar($var) [histinfo [lindex $histlist 0] $var]
1728	}
1729
1730	eval destroy [winfo children $expgui(diffBox)]
1731	if {$expgui(globalmode) == 0} {
1732	if {[string range $expmap(htype_$hist) 2 2] == "T"} {
1733	#------
1734	# TOF \|
1735	#------
1736	grid [ label $expgui(diffBox).lDCrc -text "Refine DIFC" ] \
1737	-column 1 -row 1
1738	grid [ checkbutton $expgui(diffBox).rfDCrc -variable entryvar(dcref) ] \
1739	-column 2 -row 1
1740	grid [ label $expgui(diffBox).lDCdifc -text DIFC ] \
1741	-column 3 -row 1 -sticky w
1742	grid [ entry $expgui(diffBox).eDCdifc -textvariable entryvar(lam1) \
1743	-width 15 ] -column 4 -row 1
1744	set entrybox(lam1) $expgui(diffBox).eDCdifc
1745	#
1746	grid [ label $expgui(diffBox).lDCra -text "Refine DIFA" ] \
1747	-column 1 -row 2
1748	grid [ checkbutton $expgui(diffBox).rfDCra -variable entryvar(daref) ] \
1749	-column 2 -row 2
1750	grid [ label $expgui(diffBox).lDCdifa -text DIFA ] \
1751	-column 3 -row 2
1752	grid [ entry $expgui(diffBox).eDCdifa -textvariable entryvar(lam2) \
1753	-width 15 ] -column 4 -row 2
1754	set entrybox(lam2) $expgui(diffBox).eDCdifa
1755	#
1756	grid [ label $expgui(diffBox).lDCzero -text "Zero"] \
1757	-column 3 -row 3
1758	grid [ entry $expgui(diffBox).eDCzero -textvariable entryvar(zero) \
1759	-width 15 ] -column 4 -row 3
1760	set entrybox(zero) $expgui(diffBox).eDCzero
1761	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1762	-column 1 -row 3 -sticky w
1763	grid [ checkbutton $expgui(diffBox).rfDCzref \
1764	-variable entryvar(zref) ] -column 2 -row 3
1765	} elseif {[string range $expmap(htype_$hist) 1 2] == "NC"} {
1766	#---------------
1767	# CW - neutron \|
1768	#---------------
1769	grid [ label $expgui(diffBox).lDC1 -text "Refine wave" ] \
1770	-column 1 -row 1
1771	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(wref) ] \
1772	-column 2 -row 1
1773	grid [ label $expgui(diffBox).lDCdifc -text wave ] \
1774	-column 3 -row 1 -sticky w
1775	grid [ entry $expgui(diffBox).eDCdifc -textvariable entryvar(lam1) \
1776	-width 15 ] -column 4 -row 1
1777	set entrybox(lam1) $expgui(diffBox).eDCdifc
1778	#
1779	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1780	-column 1 -row 3 -sticky w
1781	grid [ checkbutton $expgui(diffBox).rfDCzref \
1782	-variable entryvar(zref) ] -column 2 -row 3
1783	grid [ label $expgui(diffBox).lDCzero -text "Zero"] \
1784	-column 3 -row 3
1785	grid [ entry $expgui(diffBox).eDCzero -textvariable entryvar(zero) \
1786	-width 15 ] -column 4 -row 3
1787	set entrybox(zero) $expgui(diffBox).eDCzero
1788	} elseif {[string range $expmap(htype_$hist) 1 2] == "XC" && \
1789	[histinfo $hist lam2] == 0.0} {
1790	#--------------------------
1791	# CW - x-ray 1 wavelength \|
1792	#--------------------------
1793	grid [ label $expgui(diffBox).lDC1 -text "Refine wave" ] \
1794	-column 1 -row 1
1795	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(wref) ] \
1796	-column 2 -row 1
1797	grid [ label $expgui(diffBox).lDCdifc -text wave ] \
1798	-column 3 -row 1 -sticky w
1799	grid [ entry $expgui(diffBox).eDCdifc -textvariable entryvar(lam1) \
1800	-width 15 ] -column 4 -row 1
1801	set entrybox(lam1) $expgui(diffBox).eDCdifc
1802	#
1803	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1804	-column 1 -row 3 -sticky w
1805	grid [ checkbutton $expgui(diffBox).rfDCzref \
1806	-variable entryvar(zref) ] -column 2 -row 3
1807	grid [ label $expgui(diffBox).lDCzero -text "Zero"] \
1808	-column 3 -row 3
1809	grid [ entry $expgui(diffBox).eDCzero -textvariable entryvar(zero) \
1810	-width 15 ] -column 4 -row 3
1811	set entrybox(zero) $expgui(diffBox).eDCzero
1812	#
1813	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1814	-column 1 -row 4 -sticky w
1815	grid [ checkbutton $expgui(diffBox).rfDCpref \
1816	-variable entryvar(pref) ] -column 2 -row 4
1817	grid [ label $expgui(diffBox).lDCpola -text POLA ] \
1818	-column 3 -row 4
1819	grid [ entry $expgui(diffBox).eDCpola \
1820	-textvariable entryvar(pola) -width 15 ] -column 4 -row 4
1821	set entrybox(pola) $expgui(diffBox).eDCpola
1822	grid [ label $expgui(diffBox).lDCipola -text "IPOLA" ] \
1823	-column 5 -row 4
1824	grid [ entry $expgui(diffBox).eDCipola -width 2 \
1825	-textvariable entryvar(ipola)] -column 6 -row 4
1826	set entrybox(ipola) $expgui(diffBox).eDCipola
1827	} elseif {[string range $expmap(htype_$hist) 1 2] == "XC"} {
1828	#---------------------------
1829	# CW - x-ray 2 wavelengths \|
1830	#---------------------------
1831	grid [ label $expgui(diffBox).lDCdifc -text wavelengths ] \
1832	-column 3 -row 1 -sticky w
1833	grid [ entry $expgui(diffBox).eDCdifc -textvariable entryvar(lam1) \
1834	-width 15 ] -column 4 -row 1
1835	set entrybox(lam1) $expgui(diffBox).eDCdifc
1836	grid [ entry $expgui(diffBox).eDCdifa -textvariable entryvar(lam2) \
1837	-width 15 ] -column 5 -row 1
1838	set entrybox(lam2) $expgui(diffBox).eDCdifa
1839	#
1840	grid [ label $expgui(diffBox).lDCrref -text "Refine ratio" ] \
1841	-column 1 -row 2 -sticky w
1842	grid [ checkbutton $expgui(diffBox).rfDCrref \
1843	-variable entryvar(ratref) ] -column 2 -row 2
1844	grid [ label $expgui(diffBox).lDCratio -text Ratio ] \
1845	-column 3 -row 2
1846	grid [ entry $expgui(diffBox).eDCkratio \
1847	-textvariable entryvar(kratio) \
1848	-width 15 ] -column 4 -row 2
1849	set entrybox(kratio) $expgui(diffBox).eDCkratio
1850	#
1851	grid [ label $expgui(diffBox).lDCzero -text "Zero"] \
1852	-column 3 -row 3
1853	grid [ entry $expgui(diffBox).eDCzero -textvariable entryvar(zero) \
1854	-width 15 ] -column 4 -row 3
1855	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1856	-column 1 -row 3 -sticky w
1857	set entrybox(zero) $expgui(diffBox).eDCzero
1858	grid [ checkbutton $expgui(diffBox).rfDCzref \
1859	-variable entryvar(zref) ] -column 2 -row 3
1860	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1861	-column 1 -row 4 -sticky w
1862	grid [ checkbutton $expgui(diffBox).rfDCpref \
1863	-variable entryvar(pref) ] -column 2 -row 4
1864	grid [ label $expgui(diffBox).lDCpola -text POLA ] \
1865	-column 3 -row 4
1866	grid [ entry $expgui(diffBox).eDCpola \
1867	-textvariable entryvar(pola) -width 15 ] -column 4 -row 4
1868	set entrybox(pola) $expgui(diffBox).eDCpola
1869	grid [ label $expgui(diffBox).lDCipola -text "IPOLA" ] \
1870	-column 5 -row 4
1871	grid [ entry $expgui(diffBox).eDCipola -width 2 \
1872	-textvariable entryvar(ipola)] -column 6 -row 4
1873	set entrybox(ipola) $expgui(diffBox).eDCipola
1874	} elseif {[string range $expmap(htype_$hist) 1 2] == "XE"} {
1875	#-------------
1876	# ED - x-ray \|
1877	#-------------
1878	grid [ label $expgui(diffBox).lDC1 -text "Refine 2theta" ] \
1879	-column 1 -row 1
1880	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(ttref) ] \
1881	-column 2 -row 1
1882	grid [ label $expgui(diffBox).lDCdifc -text 2Theta ] \
1883	-column 3 -row 1 -sticky w
1884	grid [ entry $expgui(diffBox).eDCdifc -textvariable entryvar(lam1) \
1885	-width 15 ] -column 4 -row 1
1886	set entrybox(lam1) $expgui(diffBox).eDCdifc
1887	#
1888	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1889	-column 1 -row 4 -sticky w
1890	grid [ checkbutton $expgui(diffBox).rfDCpref \
1891	-variable entryvar(pref) ] -column 2 -row 4
1892	grid [ label $expgui(diffBox).lDCpola -text POLA ] \
1893	-column 3 -row 4
1894	grid [ entry $expgui(diffBox).eDCpola \
1895	-textvariable entryvar(pola) -width 15 ] -column 4 -row 4
1896	set entrybox(pola) $expgui(diffBox).eDCpola
1897	grid [ label $expgui(diffBox).lDCipola -text "IPOLA" ] \
1898	-column 5 -row 4
1899	grid [ entry $expgui(diffBox).eDCipola -width 2 \
1900	-textvariable entryvar(ipola)] -column 6 -row 4
1901	set entrybox(ipola) $expgui(diffBox).eDCipola
1902	}
1903	} elseif {$expgui(globalmode) == 1} {
1904	#-------------
1905	# Global TOF \|
1906	#-------------
1907	grid [ label $expgui(diffBox).lDCrc -text "Refine DIFC" ] \
1908	-column 1 -row 1
1909	grid [ checkbutton $expgui(diffBox).rfDCrc -variable entryvar(dcref) ] \
1910	-column 2 -row 1
1911	grid [button $expgui(diffBox).bDCdifc -text "Set DIFC Globally" \
1912	-command "editglobalparm histinfo difc {DIFC}"] -column 3 -row 1
1913	#
1914	grid [ label $expgui(diffBox).lDCra -text "Refine DIFA" ] \
1915	-column 1 -row 2
1916	grid [ checkbutton $expgui(diffBox).rfDCra -variable entryvar(daref) ] \
1917	-column 2 -row 2
1918	grid [ button $expgui(diffBox).bDCdifa -text "Set DIFA Globally" \
1919	-command "editglobalparm histinfo difa {DIFA}"] -column 3 -row 2
1920	#
1921	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1922	-column 1 -row 3 -sticky w
1923	grid [ checkbutton $expgui(diffBox).rfDCzref \
1924	-variable entryvar(zref) ] -column 2 -row 3
1925	grid [ button $expgui(diffBox).bDCzero -text "Set ZERO Globally" \
1926	-command "editglobalparm histinfo zero {Zero}"] -column 3 -row 3
1927	} elseif {$expgui(globalmode) == 2} {
1928	#--------------------
1929	# Global CW neutron \|
1930	#--------------------
1931	grid [ label $expgui(diffBox).lDC1 -text "Refine wave" ] \
1932	-column 1 -row 1
1933	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(wref) ] \
1934	-column 2 -row 1
1935	grid [button $expgui(diffBox).bDCdifc -text "Set Wave Globally" \
1936	-command "editglobalparm histinfo lam1 Wavelength"] \
1937	-column 3 -row 1
1938	#
1939	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1940	-column 1 -row 3 -sticky w
1941	grid [ checkbutton $expgui(diffBox).rfDCzref \
1942	-variable entryvar(zref) ] -column 2 -row 3
1943	grid [button $expgui(diffBox).bDCzero -text "Set Zero Globally" \
1944	-command "editglobalparm histinfo zero Zero"] -column 3 -row 3
1945	} elseif {$expgui(globalmode) == 4} {
1946	#----------------------
1947	# Global CW mono xray \|
1948	#----------------------
1949	grid [ label $expgui(diffBox).lDC1 -text "Refine wave" ] \
1950	-column 1 -row 1
1951	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(wref) ] \
1952	-column 2 -row 1
1953	grid [button $expgui(diffBox).bDCdifc -text "Set Wave Globally" \
1954	-command "editglobalparm histinfo lam1 Wavelength"] \
1955	-column 3 -row 1
1956	#
1957	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1958	-column 1 -row 3 -sticky w
1959	grid [ checkbutton $expgui(diffBox).rfDCzref \
1960	-variable entryvar(zref) ] -column 2 -row 3
1961	grid [button $expgui(diffBox).bDCzero -text "Set Zero Globally" \
1962	-command "editglobalparm histinfo zero Zero"] -column 3 -row 3
1963	#
1964	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1965	-column 1 -row 4 -sticky w
1966	grid [ checkbutton $expgui(diffBox).rfDCpref \
1967	-variable entryvar(pref) ] -column 2 -row 4
1968	grid [button $expgui(diffBox).bDCpola -text "Set POLA Globally" \
1969	-command "editglobalparm histinfo pola POLA"] -column 3 -row 4
1970	grid [button $expgui(diffBox).bDCipola -text "Set IPOLA Globally" \
1971	-command "editglobalparm histinfo ipola IPOLA"] -column 4 -row 4
1972	} elseif {$expgui(globalmode) == 3} {
1973	#------------------------
1974	# Global alpha 1,2 xray \|
1975	#------------------------
1976	grid [button $expgui(diffBox).bDCl1 -text "Set Wave1 Globally" \
1977	-command "editglobalparm histinfo lam1 {Wavelength 1}"] \
1978	-column 3 -row 1
1979	grid [button $expgui(diffBox).bDCl2 -text "Set Wave2 Globally" \
1980	-command "editglobalparm histinfo lam2 {Wavelength 2}"] \
1981	-column 4 -row 1
1982	#
1983	grid [ label $expgui(diffBox).lDCratref -text "Refine Ratio" ] \
1984	-column 1 -row 2 -sticky w
1985	grid [ checkbutton $expgui(diffBox).rfDCratref \
1986	-variable entryvar(ratref) ] -column 2 -row 2
1987	grid [button $expgui(diffBox).bDCrrat -text "Set Ratio Globally" \
1988	-command "editglobalparm histinfo ratio {Wavelength Ratio}"] \
1989	-column 3 -row 2
1990	#
1991	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1992	-column 1 -row 3 -sticky w
1993	grid [ checkbutton $expgui(diffBox).rfDCzref \
1994	-variable entryvar(zref) ] -column 2 -row 3
1995	grid [button $expgui(diffBox).bDCzero -text "Set Zero Globally" \
1996	-command "editglobalparm histinfo zero Zero"] -column 3 -row 3
1997	#
1998	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1999	-column 1 -row 4 -sticky w
2000	grid [ checkbutton $expgui(diffBox).rfDCpref \
2001	-variable entryvar(pref) ] -column 2 -row 4
2002	grid [button $expgui(diffBox).bDCpola -text "Set POLA Globally" \
2003	-command "editglobalparm histinfo pola POLA"] -column 3 -row 4
2004	grid [button $expgui(diffBox).bDCipola -text "Set IPOLA Globally" \
2005	-command "editglobalparm histinfo ipola IPOLA"] -column 4 -row 4
2006	} elseif {$expgui(globalmode) == 5} {
2007	#-----------------
2008	# Global ED xray \|
2009	#-----------------
2010	grid [ label $expgui(diffBox).lDC1 -text "Refine 2theta" ] \
2011	-column 1 -row 1
2012	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(ttref) ] \
2013	-column 2 -row 1
2014	grid [button $expgui(diffBox).bDCdifc -text "Set 2Theta Globally" \
2015	-command "editglobalparm histinfo ratio {Fixed 2Theta}"] \
2016	-column 3 -row 1
2017	#
2018	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
2019	-column 1 -row 4 -sticky w
2020	grid [ checkbutton $expgui(diffBox).rfDCpref \
2021	-variable entryvar(pref) ] -column 2 -row 4
2022	grid [button $expgui(diffBox).bDCpola -text "Set POLA Globally" \
2023	-command "editglobalparm histinfo pola POLA"] -column 3 -row 4
2024	grid [button $expgui(diffBox).bDCipola -text "Set IPOLA Globally" \
2025	-command "editglobalparm histinfo ipola IPOLA"] -column 4 -row 4
2026	}
2027	if {$expgui(globalmode) == 0} {
2028	grid [frame $expgui(diffBox).d] -column 5 -row 1 -rowspan 3 \
2029	-columnspan 2 -sticky e
2030	} else {
2031	grid [frame $expgui(diffBox).d] -column 4 -row 2 -rowspan 2 \
2032	-columnspan 2 -sticky e
2033	}
2034	grid [label $expgui(diffBox).d.lDamp -text "Damping "] \
2035	-column 1 -row 1
2036	tk_optionMenu $expgui(diffBox).d.om entryvar(ddamp) 0 1 2 3 4 5 6 7 8 9
2037	grid $expgui(diffBox).d.om -column 2 -row 1
2038	grid columnconfigure $expgui(diffBox) 9 -weight 1
2039	grid columnconfigure $expgui(diffBox) 0 -weight 1
2040	update idletasks
2041	# enable traces on entryvar now
2042	set entrycmd(trace) 1
2043	}
2044
2045	# this gets the phase flags as set in the expgui(pflag*) elements
2046	# (linked to phase flag checkbuttons) and the sets the "HST xx NPHAS" flags
2047	# accordingly using SetPhaseFlag
2048	proc GetPhaseFlags {hist} {
2049	global expmap expgui
2050	set plist {}
2051	foreach p $expmap(phaselist) {
2052	if {$expgui(pflag$p)} {lappend plist $p}
2053	}
2054	SetPhaseFlag $hist $plist
2055	incr expgui(changed)
2056	# set the powpref warning (1 = suggested)
2057	set expgui(needpowpref) 2
2058	set msg "Phase flags"
2059	if {[string first $msg $expgui(needpowpref_why)] == -1} {
2060	append expgui(needpowpref_why) "\t$msg were changed\n"
2061	}
2062	mapexp
2063	}
2064
2065	#-----------------------------------------------------------------------
2066	# populate the Scaling page
2067	#-----------------------------------------------------------------------
2068	proc DisplayFrac {} {
2069	global expgui entrycmd entryvar entrybox expmap
2070
2071	# trap if more than one histogram is selected unless global mode
2072	if {$expgui(globalmode) == 0 && [llength $expgui(curhist)] > 1} {
2073	set expgui(curhist) [lindex $expgui(curhist) 0]
2074	}
2075
2076	# display the selected histograms
2077	$expgui(fracFrame).hs.lbox selection clear 0 end
2078	foreach h $expgui(curhist) {
2079	$expgui(fracFrame).hs.lbox selection set $h
2080	}
2081
2082	# disable traces on entryvar
2083	set entrycmd(trace) 0
2084
2085	# get histogram list
2086	set histlist {}
2087	foreach item $expgui(curhist) {
2088	lappend histlist [lindex $expmap(powderlist) $item]
2089	}
2090
2091	# must have at least one histogram selected here
2092	if {[llength $histlist] == 0} {
2093	foreach var {scale sref sdamp} {
2094	set entrycmd($var) ""
2095	set entryvar($var) ""
2096	}
2097	set parm [grid info $expgui(scaleBox).but1]
2098	if {$parm != ""} {
2099	grid forget $expgui(scaleBox).but1
2100	eval grid $expgui(scaleBox).ent1 $parm
2101	}
2102	# destroy the contents of the frame
2103	set phaseFractf1 $expgui(FracBox).f
2104	eval destroy [winfo children $phaseFractf1]
2105	# reenable traces on entryvar
2106	set entrycmd(trace) 1
2107	return
2108	}
2109
2110	#--------------
2111	# Scale factor
2112	#--------------
2113	if {$expgui(globalmode) != 0} {
2114	foreach var {scale sref sdamp} {
2115	set entrycmd($var) "histinfo [list $histlist] $var"
2116	set entryvar($var) [histinfo [lindex $histlist 0] $var]
2117	}
2118	# reset scale to black
2119	catch {$entrybox(scale) config -fg black}
2120	set parm [grid info $expgui(scaleBox).ent1]
2121	if {$parm != ""} {
2122	grid forget $expgui(scaleBox).ent1
2123	eval grid $expgui(scaleBox).but1 $parm
2124	}
2125	} else {
2126	set hist $histlist
2127	foreach var {scale sref sdamp} {
2128	set entrycmd($var) "histinfo $hist $var"
2129	set entryvar($var) [eval $entrycmd($var)]
2130	}
2131	# reset scale to black
2132	catch {$entrybox(scale) config -fg black}
2133	set parm [grid info $expgui(scaleBox).but1]
2134	if {$parm != ""} {
2135	grid forget $expgui(scaleBox).but1
2136	eval grid $expgui(scaleBox).ent1 $parm
2137	}
2138	}
2139
2140	#----------------
2141	# Phase Fractions
2142	#----------------
2143	set phaseFractf1 $expgui(FracBox).f
2144	# destroy the contents of the frame
2145	eval destroy [winfo children $phaseFractf1]
2146	if {$expgui(globalmode) != 0} {
2147	set txt "Phase Fractions for Histograms: [CompressList $histlist]"
2148	} else {
2149	set txt "Phase Fractions"
2150	}
2151	if $expgui(haveBW) {
2152	$expgui(fracFrame).f1.phaseFrac configure -text $txt
2153	} else {
2154	grid [label $phaseFractf1.txt -anchor center -text $txt] \
2155	-column 0 -row 0 -sticky news
2156	}
2157	# Create the frame inside the canvas, One frame for each Phase.
2158	foreach i {1 2 3 4 5 6 7 8 9} {set phasehistlist($i) ""}
2159	foreach hist $histlist {
2160	foreach i $expmap(phaselist_$hist) {
2161	lappend phasehistlist($i) $hist
2162	}
2163	}
2164	foreach i {1 2 3 4 5 6 7 8 9} {
2165	if {[llength $phasehistlist($i)] == 0} continue
2166	set framePF [frame $phaseFractf1.pF$i -relief groove -bd 4]
2167	grid $framePF -column 0 -row $i -sticky ew
2168	# Label Heading for each phase.
2169	if {$expgui(globalmode) != 0} {
2170	grid [label $framePF.l1 \
2171	-text "Phase $i Hist: [CompressList $phasehistlist($i)]"] \
2172	-column 0 -row 0 -sticky nws
2173	grid [button $framePF.but1 -text "Set Globally" \
2174	-command "editglobalparm hapinfo frac \"Phase $i Fraction\" \
2175	[list $phasehistlist($i)] $i" \
2176	] -column 1 -row 0
2177	} else {
2178	grid [label $framePF.l1 -text "Phase $i"] \
2179	-column 0 -row 0 -sticky nws
2180	grid [entry $framePF.ent -textvariable entryvar(frac$i) -width 15]\
2181	-column 1 -row 0
2182	set entrybox(frac$i) $framePF.ent
2183	}
2184	set entrycmd(frac$i) "hapinfo $hist $i frac"
2185	set entryvar(frac$i) [hapinfo $hist $i frac]
2186	grid [label $framePF.l2 -text " Refine"] \
2187	-column 2 -row 0 -sticky nws
2188	grid [checkbutton $framePF.cb -variable entryvar(frref$i)] \
2189	-column 3 -row 0 -sticky nws
2190	set entrycmd(frref$i) "hapinfo $hist $i frref"
2191	set entryvar(frref$i) [hapinfo $hist $i frref]
2192	grid [label $framePF.l3 -text " Damping"] \
2193	-column 4 -row 0 -sticky nws
2194	tk_optionMenu $framePF.tkOptDamp entryvar(frdamp$i) \
2195	0 1 2 3 4 5 6 7 8 9
2196	set entrycmd(frdamp$i) "hapinfo $hist $i frdamp"
2197	set entryvar(frdamp$i) [hapinfo $hist $i frdamp]
2198	grid $framePF.tkOptDamp -row 0 -sticky nsw -column 5
2199	}
2200	# resize the scroll window to match the actual
2201	update idletasks
2202	$expgui(FracBox) config -scrollregion [grid bbox $expgui(FracBox).f]
2203	$expgui(FracBox) config -width [lindex [grid bbox $expgui(FracBox).f] 2]
2204	update idletasks
2205	# enable traces on entryvar now
2206	set entrycmd(trace) 1
2207	}
2208
2209	#-----------------------------------------------------------------------
2210	# display the profile page
2211	#-----------------------------------------------------------------------
2212	proc DisplayProfile {} {
2213	global expgui entrycmd entryvar entrybox expmap
2214
2215	# trap if more than one histogram is selected unless global mode
2216	if {$expgui(globalmode) == 0 && [llength $expgui(curhist)] > 1} {
2217	set expgui(curhist) [lindex $expgui(curhist) 0]
2218	}
2219	# display the selected histograms
2220	$expgui(profFrame).hs.lbox selection clear 0 end
2221	foreach h $expgui(curhist) {
2222	$expgui(profFrame).hs.lbox selection set $h
2223	}
2224
2225	# destroy the contents of the frame
2226	eval destroy [winfo children $expgui(ProfileBox).f]
2227	# since the next steps can take a while, do a screen update
2228	update idletasks
2229
2230	if {$expgui(globalmode) == 0} {
2231	# must have at least one histogram selected here
2232	if {[llength $expgui(curhist)] == 0} return
2233	# disable traces on entryvar for right now
2234	set entrycmd(trace) 0
2235	set hist [lindex $expmap(powderlist) $expgui(curhist)]
2236	# no defined histograms?
2237	if {$hist == ""} return
2238	# Create one frame for each Phase.
2239	set ind -1
2240	set htype [string range $expmap(htype_$hist) 2 2]
2241	foreach i $expmap(phaselist_$hist) {
2242	incr ind
2243	# Label Heading for each phase.
2244	set ptype [string trim [hapinfo $hist $i proftype]]
2245	if {$expgui(haveBW)} {
2246	grid [TitleFrame $expgui(ProfileBox).f.$i \
2247	-text "Hist $hist -- Phase $i (type $ptype)" \
2248	-relief groove -bd 2] \
2249	-column 0 -row $ind -sticky ew
2250	set ProfileFrame [$expgui(ProfileBox).f.$i getframe]
2251	grid [frame $ProfileFrame.1] \
2252	-column 0 -row 0 -columnspan 10
2253	pack [label $ProfileFrame.1.l \
2254	-text Damping]\
2255	-side left
2256	} else {
2257	grid [frame $expgui(ProfileBox).f.$i -relief groove -bd 4] \
2258	-column 0 -row $ind -sticky ew
2259	set ProfileFrame $expgui(ProfileBox).f.$i
2260	grid [frame $ProfileFrame.1] \
2261	-column 0 -row 0 -columnspan 10 -sticky ew
2262	pack [label $ProfileFrame.1.l \
2263	-text "Phase $i (type $ptype) Damping"]\
2264	-side left
2265	}
2266	tk_optionMenu $ProfileFrame.1.tkOptDamp entryvar(pdamp_$i) \
2267	0 1 2 3 4 5 6 7 8 9
2268	set entrycmd(pdamp_$i) "hapinfo $hist $i pdamp"
2269	set entryvar(pdamp_$i) [hapinfo $hist $i pdamp]
2270	pack $ProfileFrame.1.tkOptDamp -side left
2271	pack [label $ProfileFrame.1.l1 \
2272	-text " Peak cutoff"]\
2273	-side left
2274	pack [entry $ProfileFrame.1.e1 \
2275	-width 10 -textvariable entryvar(pcut_$i)]\
2276	-side left
2277	set entrybox(pcut_$i) $ProfileFrame.1.e1
2278	set entrycmd(pcut_$i) "hapinfo $hist $i pcut"
2279	set entryvar(pcut_$i) [hapinfo $hist $i pcut]
2280
2281	pack [button $ProfileFrame.1.b1 \
2282	-text "Change Type" \
2283	-command "ChangeProfileType $hist $i"]\
2284	-side left
2285
2286	set col -1
2287	set row 1
2288	set nterms [hapinfo $hist $i profterms]
2289	set lbls "dummy [GetProfileTerms $i $hist $ptype]"
2290	for { set num 1 } { $num <= $nterms } { incr num } {
2291	set term {}
2292	catch {set term [lindex $lbls $num]}
2293	if {$term == ""} {set term $num}
2294	incr col
2295	grid [label $ProfileFrame.l${num}_${i} -text "$term"] \
2296	-row $row -column $col
2297	incr col
2298	grid [checkbutton $ProfileFrame.ref${num}_${i} \
2299	-variable entryvar(pref${num}_$i)] -row $row -column $col
2300	set entrycmd(pref${num}_$i) "hapinfo $hist $i pref$num"
2301	set entryvar(pref${num}_$i) [hapinfo $hist $i pref$num]
2302	incr col
2303	grid [entry $ProfileFrame.ent${num}_${i} \
2304	-textvariable entryvar(pterm${num}_$i)\
2305	-width 12] -row $row -column $col
2306	set entrybox(pterm${num}_$i) $ProfileFrame.ent${num}_${i}
2307	set entrycmd(pterm${num}_$i) "hapinfo $hist $i pterm$num"
2308	set entryvar(pterm${num}_$i) [hapinfo $hist $i pterm$num]
2309	if {$col > 6} {set col -1; incr row}
2310	}
2311	}
2312	grid columnconfigure $expgui(ProfileBox).f 0 -weight 1
2313	} else {
2314	# get histogram list
2315	set histlist {}
2316	foreach item $expgui(curhist) {
2317	lappend histlist [lindex $expmap(powderlist) $item]
2318	}
2319	# must have at least one histogram selected here
2320	if {[llength $histlist] == 0} return
2321	# disable traces on entryvar for right now
2322	set entrycmd(trace) 0
2323	# loop through histograms & phases, set up an array by phase & profile type
2324	catch {unset prtyparray histarray phasearray}
2325	foreach hist $histlist {
2326	foreach phase $expmap(phaselist_$hist) {
2327	set prtyp [string trim [hapinfo $hist $phase proftype]]
2328	set key ${prtyp}_$phase
2329	lappend prtyparray($key) $hist
2330	lappend histarray($key) $hist
2331	lappend phasearray($key) $phase
2332	}
2333	}
2334
2335	set ptype ""
2336	set i -1
2337	# loop over all combined phases and profile types, sorted 1st by profile number
2338	foreach key [lsort [array names prtyparray]] {
2339	# split key
2340	scan $key %d_%d prftyp p
2341
2342	if {$ptype != $prftyp \|\| !$expgui(globalphasemode)} {
2343	set ptype $prftyp
2344	set curhistlist $histarray($key)
2345	set curphaslist $phasearray($key)
2346
2347	set hist1 [lindex $curhistlist 0]
2348	set phase1 [lindex $curphaslist 0]
2349	set nterms [hapinfo $hist1 $phase1 profterms]
2350	set htype [string range $expmap(htype_$hist1) 2 2]
2351	set lbls "dummy [GetProfileTerms $phase1 $hist1 $ptype]"
2352	# Create a frame for this type
2353	incr i
2354	set boxtitle "Phase $p, hist [CompressList $histarray($key)]"
2355	if {$expgui(haveBW)} {
2356	grid [TitleFrame $expgui(ProfileBox).f.$i \
2357	-text "(type $ptype)" \
2358	-relief groove -bd 2] \
2359	-column 0 -row $i -sticky ew
2360	set ProfileFrame [$expgui(ProfileBox).f.$i getframe]
2361	grid [frame $ProfileFrame.0] \
2362	-column 0 -row 0 -columnspan 20 -sticky ew
2363	} else {
2364	grid [frame $expgui(ProfileBox).f.$i \
2365	-relief groove -bd 4] \
2366	-column 0 -row $i -sticky ew
2367	set ProfileFrame $expgui(ProfileBox).f.$i
2368	grid [frame $ProfileFrame.0] \
2369	-column 0 -row 0 -columnspan 20 -sticky ew
2370	grid [label $ProfileFrame.0.0 \
2371	-text "Profile Type $ptype "] -row 0 -column 0
2372	}
2373	grid [label $ProfileFrame.0.1 \
2374	-anchor w] -row 0 -column 1
2375	grid [frame $ProfileFrame.1] \
2376	-column 0 -row 1 -columnspan 20 -sticky ew
2377	grid [label $ProfileFrame.1.2 \
2378	-text "Damping"] -row 0 -column 2
2379	tk_optionMenu $ProfileFrame.1.tkOptDamp \
2380	entryvar(pdamp_$i) 0 1 2 3 4 5 6 7 8 9
2381	grid $ProfileFrame.1.tkOptDamp -row 0 -column 3
2382	grid [button $ProfileFrame.1.edit \
2383	-text "Global Edit"] -row 0 -column 4 -sticky w
2384	set entryvar(pdamp_$i) [hapinfo $hist $phase pdamp]
2385	grid [button $ProfileFrame.1.b1 -text "Change Type"] \
2386	-row 0 -column 5 -sticky w
2387	set col -1
2388	set row 2
2389	for { set num 1 } { $num <= $nterms } { incr num } {
2390	set term {}
2391	catch {set term [lindex $lbls $num]}
2392	if {$term == ""} {set term $num}
2393	incr col
2394	grid [label $ProfileFrame.l${num}_${i} \
2395	-text "$term"] -row $row -column $col
2396	incr col
2397	grid [checkbutton $ProfileFrame.ref${num}_${i} \
2398	-variable entryvar(pref${num}_$i)] \
2399	-row $row -column $col
2400	set entryvar(pref${num}_$i) [hapinfo $hist $phase pref$num]
2401	if {$col > 10} {set col -1; incr row}
2402	}
2403	grid columnconfigure $expgui(ProfileBox).f 0 -weight 1
2404	} else {
2405	# add to the current entry
2406	eval lappend curhistlist $histarray($key)
2407	eval lappend curphaslist $phasearray($key)
2408	append boxtitle "\nPhase $p, hist [CompressList $histarray($key)]"
2409	}
2410	$ProfileFrame.0.1 config -text $boxtitle
2411	$ProfileFrame.1.edit config -command "\
2412	EditProfile \"\n$boxtitle\" \
2413	[list $curhistlist] \
2414	[list $curphaslist]"
2415	$ProfileFrame.1.b1 config -command "ChangeProfileType \
2416	[list $curhistlist] [list $curphaslist]"
2417	set entrycmd(pdamp_$i) "hapinfo \
2418	[list $curhistlist] \
2419	[list $curphaslist] pdamp"
2420	for { set num 1 } { $num <= $nterms } { incr num } {
2421	set entrycmd(pref${num}_$i) "hapinfo \
2422	[list $curhistlist] \
2423	[list $curphaslist] pref$num"
2424	}
2425	}
2426	}
2427
2428	# resize the scroll window to match the actual
2429	update idletasks
2430	$expgui(ProfileBox) config -scrollregion [grid bbox $expgui(ProfileBox).f]
2431	$expgui(ProfileBox) config -width [lindex [grid bbox $expgui(ProfileBox).f] 2]
2432	update idletasks
2433	ResizeNotebook
2434	# enable traces on entryvar now
2435	set entrycmd(trace) 1
2436	}
2437
2438	# process the bit settings in the print options
2439	# bitnum -- the number of the bit to be tested/set starting at 0 for the LSBit
2440	proc printsetting {bitnum "action get" "value {}"} {
2441	global entryvar expgui
2442	if {$action == "get"} {
2443	return [expr ([expinfo print] & int(pow(2,$bitnum))) != 0]
2444	} elseif $value {
2445	set newval [expr ([expinfo print] \| int(pow(2,$bitnum)))]
2446	} else {
2447	set newval [expr ([expinfo print] & ~int(pow(2,$bitnum)))]
2448	}
2449	expinfo print set $newval
2450	set expgui(printopt) "Print Options ([expinfo print])"
2451	}
2452
2453	# need to respond to mouse presses -- control variable associated with extract Fobs
2454	# and set the LeBail extraction flags
2455	proc SetupExtractHist {} {
2456	global expgui entrycmd entryvar expmap
2457
2458	# display the selected histograms
2459	$expgui(lsFrame).hs.lbox selection clear 0 end
2460	foreach h $expgui(curhist) {
2461	$expgui(lsFrame).hs.lbox selection set $h
2462	}
2463
2464	# get histogram list
2465	set histlist {}
2466	foreach item $expgui(curhist) {
2467	set hist [lindex $expmap(powderlist) $item]
2468	if {$hist != ""} {lappend histlist $hist}
2469	}
2470	set entrycmd(fobsextract) "histinfo [list $histlist] foextract"
2471	if {[llength $histlist] == 0 \|\| [string trim $histlist] == ""} {
2472	set entrycmd(LBdamp) ""
2473	foreach phase {1 2 3 4 5 6 7 8 9} {
2474	$expgui(FobsExtractFrame).l$phase config -fg grey
2475	set expgui(Fextract$phase) {}
2476	foreach item $expgui(ExtractSettingsRadiobuttons) {
2477	${item}$phase config -state disabled -bd 1
2478	}
2479	}
2480	} elseif {[llength $histlist] == 1} {
2481	# disable traces on entryvar
2482	set entrycmd(trace) 0
2483	set entryvar(fobsextract) [histinfo $histlist foextract]
2484	set entrycmd(LBdamp) "histinfo $histlist LBdamp"
2485	set entryvar(LBdamp) [histinfo $histlist LBdamp]
2486	foreach phase {1 2 3 4 5 6 7 8 9} {
2487	# is the phase present?
2488	if {[lsearch -exact $expmap(phaselist_$histlist) $phase] == -1} {
2489	$expgui(FobsExtractFrame).l$phase config -fg grey
2490	set expgui(Fextract$phase) {}
2491	foreach item $expgui(ExtractSettingsRadiobuttons) {
2492	${item}$phase config -state disabled -bd 1
2493	}
2494	} else {
2495	$expgui(FobsExtractFrame).l$phase config -fg black
2496	foreach item $expgui(ExtractSettingsRadiobuttons) {
2497	${item}$phase config -state normal -bd 2
2498	}
2499	set expgui(Fextract$phase) [hapinfo $histlist $phase extmeth]
2500	}
2501	}
2502	} elseif {[llength $histlist] > 1} {
2503	# disable traces on entryvar
2504	set entrycmd(LBdamp) "histinfo [list $histlist] LBdamp"
2505	set entryvar(LBdamp) [histinfo [lindex $histlist 0] LBdamp]
2506	set entrycmd(trace) 0
2507	# multiple histograms need phases in any histogram
2508	foreach phase {1 2 3 4 5 6 7 8 9} {
2509	set gotphase($phase) 0
2510	}
2511	foreach hist $histlist {
2512	foreach phase $expmap(phaselist_$hist) {
2513	set gotphase($phase) 1
2514	}
2515	}
2516	foreach phase {1 2 3 4 5 6 7 8 9} {
2517	set expgui(Fextract$phase) {}
2518	if $gotphase($phase) {
2519	$expgui(FobsExtractFrame).l$phase config -fg black
2520	foreach item $expgui(ExtractSettingsRadiobuttons) {
2521	${item}$phase config -state normal -bd 2
2522	}
2523	} else {
2524	$expgui(FobsExtractFrame).l$phase config -fg grey
2525	foreach item $expgui(ExtractSettingsRadiobuttons) {
2526	${item}$phase config -state disabled -bd 1
2527	}
2528	}
2529	}
2530	}
2531	# reenable traces
2532	set entrycmd(trace) 1
2533	}
2534	# respond to a change in the fobs extraction method for a phase
2535	# force the main extraction flag on, if fobs extraction is selected for any phase
2536	proc HistExtractSet {phase} {
2537	global expgui entryvar expmap
2538	foreach item $expgui(curhist) {
2539	lappend histlist [lindex $expmap(powderlist) $item]
2540	}
2541	hapinfo $histlist $phase extmeth set $expgui(Fextract$phase)
2542	incr expgui(changed)
2543	if {$expgui(Fextract$phase) != 0} {set entryvar(fobsextract) 1}
2544	}
2545	#---------------------------- Global Edit Functions ------------------------
2546	proc editbackground {} {
2547	global expgui expmap entrycmd
2548	set histlist {}
2549	foreach n $expgui(curhist) {
2550	lappend histlist [lindex $expmap(powderlist) $n]
2551	}
2552	if {[llength $histlist] == 0} return
2553
2554	set w .back
2555	catch {destroy $w}
2556	toplevel $w -bg beige
2557	if {$expgui(globalmode) != 0} {
2558	wm title $w "Global Edit Background"
2559	} else {
2560	wm title $w "Edit Background"
2561	}
2562
2563	pack [frame $w.0 -bd 6 -relief groove -bg beige \
2564	] -side top -expand yes -fill both
2565	if {[llength $histlist] > 1} {
2566	grid [label $w.0.a \
2567	-text "Setting background terms for histograms [CompressList $histlist]" \
2568	-bg beige] -row 0 -column 0 -columnspan 10
2569	} else {
2570	grid [label $w.0.a \
2571	-text "Setting background terms for histogram $histlist" \
2572	-bg beige] -row 0 -column 0 -columnspan 4
2573	grid [button $w.0.bkg -text "Fit Background\nGraphically" \
2574	-command "QuitEditBackground $w; bkgedit $histlist"] \
2575	-row 0 -column 4 -rowspan 2
2576	grid columnconfig $w.0 0 -weight 1
2577	grid columnconfig $w.0 4 -weight 1
2578	}
2579	set hist [lindex $histlist 0]
2580	grid [label $w.0.b -text "Function type" -bg beige] -row 1 -column 0 -sticky e
2581
2582	# disable traces on expgui(backtype) & expgui(backterms) now
2583	set entrycmd(trace) 0
2584
2585	# number of terms
2586	set expgui(backtype) [histinfo $hist backtype]
2587	set expgui(orig_backtype) $expgui(backtype)
2588	set expgui(prev_backtype) $expgui(backtype)
2589	set typemenu [tk_optionMenu $w.0.type expgui(backtype) null]
2590	$typemenu delete 0 end
2591	foreach item {
2592	"1 - Shifted Chebyschev"
2593	"2 - Cosine Fourier series"
2594	"4 - Power series in Q**2n/n!"
2595	"5 - Power series in n!/Q**2n"
2596	"6 - Power series in Q2n/n! and n!/Q2n"
2597	"7 - Linear interpolation function"
2598	"8 - Reciprocal interpolation function"
2599	} {
2600	set val [lindex $item 0]
2601	$typemenu insert end radiobutton -variable expgui(backtype) \
2602	-label $item -value $val
2603	}
2604	# removed
2605	# "3 - Radial distribution peaks"
2606
2607	grid $w.0.type -row 1 -column 1
2608	grid [label $w.0.c -text " Number of terms" -bg beige] -row 1 -column 2
2609
2610	# function type
2611	set expgui(backterms) [histinfo $hist backterms]
2612	set expgui(orig_backterms) $expgui(backterms)
2613	set list {}; for {set i 1} {$i <= 36} {incr i} {lappend list $i}
2614	eval tk_optionMenu $w.0.terms expgui(backterms) $list
2615	grid $w.0.terms -row 1 -column 3
2616	# enable traces on expgui(backtype) & expgui(backterms) now
2617	set entrycmd(trace) 1
2618
2619	#set background terms
2620	for {set num 1 } { $num <= 36 } { incr num } {
2621	set var "bterm$num"
2622	set expgui($var) {}
2623	set expgui(orig_$var) {}
2624	}
2625	if {[llength $histlist] == 1} {
2626	for {set num 1 } { $num <= $expgui(backterms) } { incr num } {
2627	set var "bterm$num"
2628	set expgui($var) [histinfo $histlist $var]
2629	set expgui(orig_$var) $expgui($var)
2630	}
2631	}
2632
2633	pack [frame $w.1 -bd 6 -relief groove -bg beige] -side top \
2634	-expand yes -fill both
2635	ShowBackTerms $w.1
2636
2637	set expgui(temp) {}
2638	pack [frame $w.b -bg beige] -fill x -expand yes -side top
2639	grid [button $w.b.2 -text Set -command "destroy $w"] -row 0 -column 1
2640	grid [button $w.b.3 -text Quit \
2641	-command "QuitEditBackground $w"] -row 0 -column 2
2642	grid [button $w.b.help -text Help -bg yellow \
2643	-command "MakeWWWHelp expgui3.html EditBackground"] \
2644	-row 0 -column 4
2645	grid columnconfig $w.b 0 -weight 1
2646	grid columnconfig $w.b 3 -weight 1
2647	bind $w <Key-F1> "MakeWWWHelp expgui3.html EditBackground"
2648	bind $w <Return> "destroy $w"
2649
2650	# force the window to stay on top
2651	putontop $w
2652
2653	focus $w.b.2
2654	tkwait window $w
2655	afterputontop
2656
2657	if {$expgui(temp) != ""} return
2658
2659	if {$expgui(orig_backtype) != $expgui(backtype)} {
2660	histinfo $histlist backtype set $expgui(backtype)
2661	incr expgui(changed)
2662	}
2663	if {$expgui(orig_backterms) != $expgui(backterms)} {
2664	histinfo $histlist backterms set $expgui(backterms)
2665	incr expgui(changed)
2666	}
2667	for {set num 1 } { $num <= $expgui(backterms) } { incr num } {
2668	set var "bterm$num"
2669	if {$expgui(orig_$var) != $expgui($var)} {
2670	histinfo $histlist $var set $expgui($var)
2671	incr expgui(changed)
2672	}
2673	}
2674
2675	if {$expgui(globalmode) == 0} {
2676	set expgui(backtypelbl) "Function type [histinfo $hist backtype]"
2677	set expgui(backtermlbl) "([histinfo $hist backterms] terms)"
2678	}
2679	}
2680
2681	trace variable expgui(backterms) w ChangeBackTerms
2682	proc ChangeBackTerms {a b c} {
2683	global entrycmd expgui
2684	if !$entrycmd(trace) return
2685	ShowBackTerms .back.1
2686	}
2687
2688	trace variable expgui(backtype) w ChangeBackType
2689	# reset the terms to 1, 0, 0... when the number of terms increase
2690	proc ChangeBackType {a b c} {
2691	global entrycmd expgui
2692	if !$entrycmd(trace) return
2693	if {$expgui(prev_backtype) == $expgui(backtype)} return
2694	set expgui(prev_backtype) $expgui(backtype)
2695	for {set num 1 } { $num <= $expgui(backterms) } { incr num } {
2696	set var "bterm$num"
2697	if {$num == 1} {
2698	set expgui($var) 1.0
2699	} else {
2700	set expgui($var) 0.0
2701	}
2702	}
2703	}
2704
2705	proc ShowBackTerms {w } {
2706	global expgui expmap
2707	# destroy the contents of the frame
2708	eval destroy [winfo children $w]
2709	set histlist {}
2710	foreach n $expgui(curhist) {
2711	lappend histlist [lindex $expmap(powderlist) $n]
2712	}
2713	set widgetsPerRow 4
2714	for {set rows 2; set num 1 } { $num <= $expgui(backterms) } { incr rows } {
2715	for {set cols 0} { (2*$widgetsPerRow > $cols) && ($num <= $expgui(backterms)) } { incr num } {
2716	set var "bterm$num"
2717	grid [label $w.l$num -text $num -bg beige] \
2718	-row $rows -column $cols -sticky nes
2719	incr cols
2720	grid [entry $w.e$num -width 15 -textvariable expgui($var) \
2721	] -row $rows -column $cols -sticky news
2722	incr cols
2723	}
2724	}
2725	}
2726
2727	proc QuitEditBackground {w} {
2728	global expgui
2729	# lets find out if anything changed
2730	set changed 0
2731	if {$expgui(orig_backtype) != $expgui(backtype)} {
2732	set changed 1
2733	}
2734	if {$expgui(orig_backterms) != $expgui(backterms)} {
2735	set changed 1
2736	}
2737	for {set num 1 } { $num <= $expgui(backterms) } { incr num } {
2738	set var "bterm$num"
2739	if {$expgui(orig_$var) != $expgui($var)} {
2740	set changed 1
2741	break
2742	}
2743	}
2744	if $changed {
2745	set decision [tk_dialog .changes "Abandon Changes" \
2746	"You have made changes to the background. Ok to abandon changes?" \
2747	warning 0 Abandon Keep]
2748	if !$decision {
2749	set expgui(temp) "Quit"
2750	destroy $w
2751	}
2752	} else {
2753	set expgui(temp) "Quit"
2754	destroy $w
2755	}
2756	}
2757
2758	# this probably needs work
2759	proc editglobalparm {cmd variable title "histlist {}" "phase {}"} {
2760	global expgui expmap
2761	set w .global
2762	catch {destroy $w}
2763	toplevel $w -bg beige
2764	wm title $w "Edit Global Parameter"
2765	set expgui(temp) {}
2766	if {[llength $histlist] == 0} {
2767	set hist {}
2768	foreach n $expgui(curhist) {
2769	lappend hist [lindex $expmap(powderlist) $n]
2770	}
2771	} else {
2772	set hist $histlist
2773	}
2774	pack [frame $w.0 -bd 6 -relief groove -bg beige] \
2775	-side top -expand yes -fill both
2776	grid [label $w.0.a -text "Setting $title for histograms [CompressList $hist]"\
2777	-bg beige] \
2778	-row 0 -column 0 -columnspan 10
2779	grid [entry $w.0.b -textvariable expgui(temp)] \
2780	-row 1 -column 0
2781
2782
2783	pack [frame $w.b -bg beige] -fill x -expand yes -side top
2784	pack [button $w.b.2 -text Set -command "destroy $w"] -side left
2785	pack [button $w.b.3 -text Quit -command "set expgui(temp) {}; destroy $w"] -side left
2786	pack [button $w.b.help -text Help -bg yellow \
2787	-command "MakeWWWHelp expgui3.html EditParm"] -side right
2788	bind $w <Key-F1> "MakeWWWHelp expgui3.html EditParm"
2789	bind $w <Return> "destroy $w"
2790
2791	# force the window to stay on top
2792	putontop $w
2793	focus $w.b.2
2794	tkwait window $w
2795	afterputontop
2796
2797	if {$expgui(temp) != ""} {
2798	foreach h $hist {
2799	if {$cmd == "histinfo"} {
2800	histinfo $h $variable set $expgui(temp)
2801	incr expgui(changed)
2802	if $expgui(debug) {
2803	puts "histinfo $h $variable set $expgui(temp)"
2804	}
2805	} elseif {$cmd == "hapinfo"} {
2806	hapinfo $h $phase $variable set $expgui(temp)
2807	incr expgui(changed)
2808	if $expgui(debug) {
2809	puts "hapinfo $phase $h $variable set $expgui(temp)"
2810	}
2811	} else {
2812	error "$cmd unimplemented"
2813	}
2814	}
2815	}
2816	}
2817
2818	proc EditProfile {title histlist phaselist} {
2819	global expgui expmap entrycmd
2820	set w .back
2821	catch {destroy $w}
2822	toplevel $w -bg beige
2823	wm title $w "Global Edit Profile"
2824	set hist [lindex $histlist 0]
2825	set phase [lindex $phaselist 0]
2826	set ptype [string trim [hapinfo $hist $phase proftype]]
2827	set htype [string range $expmap(htype_$hist) 2 2]
2828	set nterms [hapinfo $hist $phase profterms]
2829
2830	pack [frame $w.0 -bd 6 -relief groove -bg beige \
2831	] -side top -expand yes -fill both
2832	grid [label $w.0.a \
2833	-text "Setting profile terms: $title" \
2834	-bg beige] -row 0 -column 0 -columnspan 10
2835	grid [label $w.0.b -text "Function type $ptype" -bg beige] -row 1 -column 0
2836	grid [label $w.0.c -text " Peak cutoff" -bg beige] -row 1 -column 3
2837	grid [entry $w.0.d -width 10 ] -row 1 -column 4
2838	set entrylist {}
2839	lappend entrylist "pcut $w.0.d"
2840
2841	set col -1
2842	set row 1
2843	set lbls "dummy [GetProfileTerms $phase $hist $ptype]"
2844	pack [frame $w.1 -bd 6 -relief groove -bg beige \
2845	] -side top -expand yes -fill both
2846	for { set num 1 } { $num <= $nterms } { incr num } {
2847	set term {}
2848	catch {set term [lindex $lbls $num]}
2849	if {$term == ""} {set term $num}
2850	incr col
2851	grid [label $w.1.l${num} -text "$term" -bg beige] \
2852	-row $row -column $col
2853	incr col
2854	grid [entry $w.1.ent${num} \
2855	-width 14] -row $row -column $col
2856	lappend entrylist "pterm$num $w.1.ent${num}"
2857	if {$col > 6} {set col -1; incr row}
2858	}
2859	pack [frame $w.b -bg beige] -fill x -expand yes -side top
2860	grid [button $w.b.2 -text Set \
2861	-command "SetEditProfile [list $entrylist] [list $phaselist] \
2862	[list $histlist] $w"] -row 0 -column 1
2863	grid [button $w.b.3 -text Quit \
2864	-command "QuitEditProfile $w [list $entrylist]"] -row 0 -column 2
2865	grid [button $w.b.help -text Help -bg yellow \
2866	-command "MakeWWWHelp expgui5.html GlobalEdit"] \
2867	-row 0 -column 4
2868	grid columnconfig $w.b 0 -weight 1
2869	grid columnconfig $w.b 3 -weight 1
2870	bind $w <Key-F1> "MakeWWWHelp expgui5.html GlobalEdit"
2871	bind $w <Return> "QuitEditProfile $w [list $entrylist]"
2872
2873	# force the window to stay on top
2874	putontop $w
2875	focus $w.b.2
2876	tkwait window $w
2877	afterputontop
2878	}
2879
2880	proc SetEditProfile {entrylist phaselist histlist w} {
2881	global expgui
2882	foreach item $entrylist {
2883	set value [ [lindex $item 1] get ]
2884	if {$value != ""} {
2885	hapinfo $histlist $phaselist [lindex $item 0] set $value
2886	incr expgui(changed)
2887	if $expgui(debug) {
2888	puts "hapinfo [list $phaselist] [list $histlist] [lindex $item 0] set $value"
2889	}
2890	}
2891	}
2892	destroy $w
2893	}
2894
2895	proc QuitEditProfile {w entrylist} {
2896	global expgui
2897	# lets find out if anything changed
2898	set changed 0
2899	foreach item $entrylist {
2900	if {[ [lindex $item 1] get ] != ""} {set changed 1; break}
2901	}
2902	if $changed {
2903	set decision [tk_dialog .changes "Abandon Changes" \
2904	"You have made changes to the Profile. Ok to abandon changes?" \
2905	warning 0 Abandon Keep]
2906	if !$decision {destroy $w}
2907	} else {
2908	destroy $w
2909	}
2910	}
2911
2912	# this is called to change the absorption correction mode and to
2913	# change the absorption correction model.
2914	proc editabsorption {} {
2915	global expgui expmap
2916	set histlist {}
2917	foreach n $expgui(curhist) {
2918	lappend histlist [lindex $expmap(powderlist) $n]
2919	}
2920	if {[llength $histlist] == 0} return
2921
2922	set w .abs
2923	catch {destroy $w}
2924	toplevel $w -bg beige
2925	if {$expgui(globalmode) != 0} {
2926	wm title $w "Global Edit Absorption/Reflectivity"
2927	} else {
2928	wm title $w "Edit Absorption/Reflectivity"
2929	}
2930
2931	pack [frame $w.0 -bd 6 -relief groove -bg beige \
2932	] -side top -expand yes -fill both
2933	if {[llength $histlist] > 1} {
2934	grid [label $w.0.a \
2935	-text "Changing settings for histograms [CompressList $histlist]" \
2936	-bg beige] -row 0 -column 0 -columnspan 10
2937	} else {
2938	grid [label $w.0.a \
2939	-text "Changing settings for histogram $histlist" \
2940	-bg beige] -row 0 -column 0 -columnspan 4
2941	#grid columnconfig $w.0 4 -weight 1
2942	}
2943	grid rowconfig $w.0 1 -min 10
2944	set hist [lindex $histlist 0]
2945
2946	grid [label $w.0.lb1 -text "Absorption Coefficient(s)" -bg beige] \
2947	-row 2 -column 1 -columnspan 2
2948	grid [label $w.0.lb1a -text "1" -bg beige] -row 3 -column 1
2949	set expgui(abs2box1) $w.0.lb2a
2950	grid [label $w.0.lb2a -text "2" -bg beige] -row 3 -column 2
2951	grid [label $w.0.lb3 -text Absorption\nFunction -bg beige] \
2952	-row 2 -column 6 -rowspan 2 -columnspan 2
2953	grid [entry $w.0.ent1 -textvariable expgui(abscor1) -width 15] \
2954	-row 4 -column 1
2955	set expgui(abs2box2) $w.0.ent2
2956	grid [entry $w.0.ent2 -textvariable expgui(abscor2) -width 15] \
2957	-row 4 -column 2
2958	trace vdelete expgui(abstype) w AbsSetoptmsg
2959	eval tk_optionMenu $w.0.m1 expgui(abstype) 0 1 2 3 4
2960	trace variable expgui(abstype) w AbsSetoptmsg
2961	grid $w.0.m1 -row 4 -column 6 -columnspan 2
2962	grid [label $w.0.lb8 -textvariable expgui(opttxt) -bg beige \
2963	-wrap 300 -justify left] -row 5 -column 1 -sticky ne -columnspan 7
2964	grid rowconfig $w.0 5 -min 100
2965	# set the values, note the trace on abstype
2966	foreach var {abscor1 abscor2 abstype} {
2967	set expgui($var) [histinfo $hist $var]
2968	}
2969
2970	pack [frame $w.b -bg beige] -fill x -expand yes -side top
2971	grid [button $w.b.2 -text Set -command "AbsSaveEdit $w [list $histlist]"] \
2972	-row 0 -column 1
2973	grid [button $w.b.3 -text Quit \
2974	-command "destroy $w"] -row 0 -column 2
2975	grid [button $w.b.help -text Help -bg yellow \
2976	-command "MakeWWWHelp expgui3.html EditAbsorption"] \
2977	-row 0 -column 4
2978	grid columnconfig $w.b 0 -weight 1
2979	grid columnconfig $w.b 3 -weight 1
2980	bind $w <Key-F1> "MakeWWWHelp expgui3.html EditAbsorption"
2981	bind $w <Return> "destroy $w"
2982
2983	# force the window to stay on top
2984	putontop $w
2985
2986	focus $w.b.2
2987	tkwait window $w
2988	afterputontop
2989	}
2990
2991	proc AbsSetoptmsg {args} {
2992	global expgui
2993	array set opttxt {
2994	0 "Correction for cylindrical samples [Lobanov & Alte da Veiga]. OK for all data types, but not for Bragg-Brentano flat-plate geometry. Set term 1 to muR/lambda (TOF: muR for lambda=1). For CW x-ray/neutron, do not refine!"
2995	1 "Wavelength-dependent correction for container penetration. Use with TOF & Energy Disp x-ray only."
2996	2 "Surface roughness correction [Pitschke, Hermann & Muttern]. Use with flat-plate reflection geometry (usually Bragg-Brentano) only."
2997	3 "Surface roughness correction, [Suortti]. Use with flat-plate reflection geometry (usually Bragg-Brentano) only."
2998	4 "Flat plate samples in transmission mode. OK for all data types, but not Bragg-Brentano geometry. Term 2 is angle w/r to beam (usually 0). For CW, do not refine."
2999	}
3000	set expgui(opttxt) ""
3001	catch {set expgui(opttxt) [set opttxt($expgui(abstype))]}
3002	switch $expgui(abstype) {
3003	0 -
3004	1 {
3005	$expgui(abs2box1) config -fg gray
3006	$expgui(abs2box2) config -state disabled -fg gray
3007	}
3008	2 -
3009	3 -
3010	4 {
3011	$expgui(abs2box1) config -fg black
3012	$expgui(abs2box2) config -state normal -fg black
3013	}
3014	default {
3015	set expgui(opttxt) "Please select an absorption function"
3016	}
3017	}
3018	}
3019	proc AbsSaveEdit {top histlist} {
3020	global expgui expmap
3021	# sanity check: look at the histogram type
3022	set h [lindex $histlist 0]
3023	if {[string range $expmap(htype_$h) 2 2] == "T"} {set flag 1}
3024	if {[string range $expmap(htype_$h) 1 2] == "NC"} {set flag 2}
3025	if {[string range $expmap(htype_$h) 1 2] == "XC" && \
3026	[histinfo $h lam2] != 0.0} {set flag 3}
3027	if {[string range $expmap(htype_$h) 1 2] == "XC" && \
3028	[histinfo $h lam2] == 0.0} {set flag 4}
3029	if {[string range $expmap(htype_$h) 1 2] == "XE"} {set flag 5}
3030
3031	set msg {}
3032	if {$expgui(abstype) == 0 && ($flag == 3 \|\| $flag == 4)} {
3033	set msg "Mode 0 is appropriate for cylindrical (Debye-Scherrer) geometry only"
3034	} elseif {$expgui(abstype) == 1 && ($flag != 1 && $flag != 5)} {
3035	set msg "Mode 1 is appropriate for wavelength-dispersive (TOF/E.D. X-ray) data only"
3036	} elseif {($expgui(abstype) == 2 \|\| $expgui(abstype) == 3) \
3037	&& $flag != 3 && $flag != 4} {
3038	set msg "Mode 1 is appropriate for reflection geometry flat-plate (typically Bragg-Brentano) data only"
3039	} elseif {$expgui(abstype) == 4 && $flag <= 3} {
3040	set msg "Mode 4 is appropriate for flat-plate samples in transmission"
3041	}
3042	if {$msg != ""} {
3043	set result [\
3044	MyMessageBox -parent $top -title "Sanity check" \
3045	-type okcancel -default cancel \
3046	-icon warning -helplink "expgui3.html AbsorptionSanity" \
3047	-message "$msg -- are you sure you want to do this?"]
3048	if {$result == "cancel"} return
3049	}
3050
3051	# validate abscor1 & abscor2 (if needed)
3052	set msg {}
3053	if {![validreal expgui(abscor1) 15 8]} {
3054	set msg "Term 1 is invalid"
3055	}
3056	if {$expgui(abstype) > 1} {
3057	if {![validreal expgui(abscor2) 15 8]} {
3058	if {$msg != ""} {append msg "\n"}
3059	append msg "Term 2 is invalid"
3060	}
3061	}
3062	if {$msg != ""} {
3063	MyMessageBox -parent $top -title "Entry error" \
3064	-type ok -default ok \
3065	-icon warning -helplink "" \
3066	-message "Invalid data entered. Please correct.\n$msg"
3067	return
3068	}
3069
3070	histinfo $histlist abstype set $expgui(abstype)
3071	histinfo $histlist abscor1 set $expgui(abscor1)
3072	if {$expgui(abstype) > 1} {
3073	histinfo $histlist abscor2 set $expgui(abscor2)
3074	} else {
3075	histinfo $histlist abscor2 set 0.
3076	}
3077	# turn off refinement, just in case they didn't read
3078	if {($expgui(abstype) == 0 \|\| $expgui(abstype) == 1 \|\| $expgui(abstype) == 4) \
3079	&& ($flag != 1 && $flag != 5)} {
3080	histinfo $histlist absref set 0
3081	}
3082	incr expgui(changed)
3083	destroy $top
3084	}
3085
3086	##############################################################################
3087	## #############################################
3088	## END OF THE PROCEDURES SECTION #############################################
3089	## #############################################
3090	##############################################################################
3091
3092	# <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
3093	# <<<<<<<<<<<<<<<<<<<<<<<<<<<<<< <<<<<<<<<<<<<<<<<<<
3094	# <<<<<<<<<<<<<<<<<<<<<<<<<<<<<< BEGIN: GUI SECTION >>>>>>>>>>>>>>>>>>>
3095	# >>>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>
3096	# >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
3097	# A frame for menu items at top of display
3098	set expgui(fm) [frame .fm -relief raised -borderwidth 2 -width 150 -height 40]
3099	# Pack the menu frame.
3100	pack $expgui(fm) -fill x -side top -anchor n
3101
3102	# create a button bar
3103	pack [frame .bar -relief raised -bd 2 -bg beige] -fill x -side top -anchor n
3104
3105	# Creating the notebook and panes
3106
3107	# create an array element describing each notebook page (used with BW only)
3108	# element 0 -- pane name
3109	# 1 -- Label on frame
3110	# 2 -- initialization command
3111	# 3 -- update command
3112	# 4 -- 0/1 Use 1 if pane should be disabled in when all histograms
3113	# are selected in global mode, 0 otherwise
3114	# 5 -- Web page for pane
3115	# 6 -- name anchor on Web page for pane
3116	set expgui(notebookpagelist) {
3117	{lsFrame "LS Controls" \
3118	"" \
3119	SetupExtractHist \
3120	0 expgui1.html ""}
3121	{phaseFrame Phase \
3122	"" \
3123	{SelectOnePhase $expgui(curPhase)} \
3124	0 expgui2.html ""}
3125	{histFrame Histogram \
3126	MakeHistPane \
3127	DisplayHistogram \
3128	1 expgui3.html ""}
3129	{fracFrame Scaling \
3130	MakeScalingPane \
3131	DisplayFrac \
3132	0 expgui4.html ""}
3133	{profFrame Profile \
3134	MakeProfilePane \
3135	DisplayProfile \
3136	1 expgui5.html ""}
3137	{consFrame Constraints \
3138	"source [file join $expgui(scriptdir) atomcons.tcl]; MakeConstraintsPane" \
3139	DisplayConstraintsPane \
3140	0 expgui6.html ""}
3141	{orientFrame "MD Pref Orient" \
3142	MakeOrientPane \
3143	DisplayOrient \
3144	0 expgui7.html MD}
3145	{odfFrame "SH Pref Orient" \
3146	"source [file join $expgui(scriptdir) odf.tcl]; MakeODFPane" \
3147	DisplayODFPane \
3148	0 expgui7.html ODF}
3149	}
3150
3151	if $expgui(haveBW) {
3152	pack [NoteBook .n -bd 2] -expand yes -fill both
3153	# this should not be needed, but for some reason NoteBook is not
3154	# using the optionDB
3155	catch {.n configure -font [option get .n font Canvas]}
3156	foreach item $expgui(notebookpagelist) {
3157	set frm [lindex $item 0]
3158	set expgui($frm) [\
3159	.n insert end $frm -text [lindex $item 1] \
3160	-createcmd "set expgui(pagenow) $frm; [lindex $item 2]" \
3161	-raisecmd "set expgui(pagenow) $frm; [lindex $item 3]"]
3162
3163	# at this time expgui(frameactionlist) is generated
3164	# from expgui(notebookpagelist), but in the future it might
3165	# make sense to use expgui(notebookpagelist) directly
3166	lappend expgui(frameactionlist) "$frm [list [lindex $item 3]]"
3167
3168	# panes to disable in global "all" mode
3169	if {[lindex $item 4]} {
3170	lappend expgui(GlobalModeAllDisable) \
3171	"$frm \{.n itemconfigure $frm\}"
3172	}
3173	}
3174	} else {
3175	Notebook:create .n \
3176	-pages {lsFrame phaseFrame histFrame fracFrame profFrame}
3177	pack .n -anchor w -fill both -expand yes
3178	foreach item {lsFrame phaseFrame histFrame fracFrame profFrame \
3179	orientFrame} \
3180	page {"LS Controls" Phase Histogram Scaling Profile \
3181	"MD Pref Orient"} {
3182	set expgui($item) [Notebook:frame .n $item]
3183	Notebook:pageconfig .n $item -command "InitPage $item" -title $page
3184	}
3185	lappend expgui(frameactionlist) "lsFrame SetupExtractHist"
3186	lappend expgui(frameactionlist) "phaseFrame {DisplayAllAtoms $expgui(curPhase) noreset}"
3187	lappend expgui(frameactionlist) "histFrame DisplayHistogram"
3188	lappend expgui(frameactionlist) "fracFrame DisplayFrac"
3189	lappend expgui(frameactionlist) "profFrame DisplayProfile"
3190	lappend expgui(frameactionlist) "orientFrame DisplayOrient"
3191	set expgui(GlobalModeAllDisable) {}
3192	lappend expgui(GlobalModeAllDisable) "histFrame {Notebook:pageconfig .n histFrame}"
3193	lappend expgui(GlobalModeAllDisable) "profFrame {Notebook:pageconfig .n profFrame}"
3194	}
3195
3196	# this is used to bring up the selected frame
3197	proc RaisePage {nextpage} {
3198	global expgui
3199	if $expgui(haveBW) {
3200	set expgui(pagenow) $nextpage
3201	.n see $nextpage
3202	.n raise $nextpage
3203	} else {
3204	Notebook:raise .n $nextpage
3205	InitPage $nextpage
3206	}
3207	}
3208	# this is only called when BWidget is not in use
3209	proc InitPage {nextpage} {
3210	global expgui
3211	set expgui(pagenow) $nextpage
3212	UpdateCurrentPage
3213	}
3214	# resize the notebook to fit all the tabs and the largest page
3215	proc ResizeNotebook {} {
3216	global expgui
3217	if {$expgui(haveBW)} {
3218	.n compute_size
3219	} else {
3220	Notebook:resize .n
3221	}
3222	}
3223
3224	#----------------------------------------------------------------------------
3225	proc MakePhasePane {} {
3226	#\/ \/ \/ \/ \/ \/ \/ BEGINNING OF PHASE PANE CODE \/ \/ \/ \/ \/ \/ \/
3227	global expgui entryvar entrybox entrycmd
3228	frame $expgui(phaseFrame).top
3229	set frameLatt [frame $expgui(phaseFrame).frameLatt]
3230	# This is a big frame in the Phase notebook pane to hold atomic data.
3231	set fbig [frame $expgui(phaseFrame).fbig -width 180 \
3232	-relief raised -borderwidth 4 -class Coord]
3233	# This is a frame just below the big frame: for edits
3234	set frame3 [frame $expgui(phaseFrame).frame3 -width 100 \
3235	-relief raised -borderwidth 4 -bg $expgui(bkgcolor1)]
3236
3237	grid $expgui(phaseFrame).top -sticky news -row 0 -column 0
3238	grid $frameLatt -sticky news -row 2 -column 0
3239	grid $fbig -sticky news -row 3 -column 0
3240	# give extra space to the atoms box
3241	grid columnconfigure $expgui(phaseFrame) 0 -weight 1
3242	grid rowconfigure $expgui(phaseFrame) 3 -weight 1
3243	grid $frame3 -sticky news -row 4 -column 0
3244	grid columnconfigure $expgui(phaseFrame) 0 -weight 1
3245	grid rowconfigure $expgui(phaseFrame) 3 -weight 1
3246	grid [frame $expgui(phaseFrame).top.ps] -column 0 -row 0 -sticky w
3247	# this is where the buttons will go
3248	pack [label $expgui(phaseFrame).top.ps.0 -text "No Phases"] -side left
3249
3250	grid [label $expgui(phaseFrame).top.lA -text title: \
3251	-fg blue ] -column 1 -row 0 -sticky e
3252	grid [entry $expgui(phaseFrame).top.lB -textvariable entryvar(phasename) \
3253	-fg blue -width 45] -column 2 -row 0 -sticky e
3254	grid columnconfigure $expgui(phaseFrame).top 1 -weight 1
3255	# ------------- Lattice Parameter Box ------------------
3256	set row 0
3257	foreach col {2 4 6} var {a b c} lbl {a b c} {
3258	grid [label $frameLatt.l$var -text $lbl] \
3259	-column $col -row $row -padx 5 -sticky e
3260	incr col
3261	grid [label $frameLatt.e$var -textvariable entryvar($var) \
3262	-relief groove -bd 2 -width 10] \
3263	-column $col -row $row -padx 5
3264	# grid [entry $frameLatt.e$var -textvariable entryvar($var) -width 10] \
3265	# -column $col -row $row -padx 5
3266	# set entrybox($var) $frameLatt.e$var
3267	}
3268	incr row
3269	foreach col {2 4 6} var {alpha beta gamma} lbl {a b g} {
3270	grid [label $frameLatt.l$var -text $lbl] \
3271	-column $col -row $row -padx 5 -sticky e
3272	set font [$frameLatt.l$var cget -font]
3273	$frameLatt.l$var config -font "Symbol [lrange $font 1 end]"
3274
3275	incr col
3276	grid [label $frameLatt.e$var -textvariable entryvar($var)\
3277	-relief groove -bd 2 -width 10] \
3278	-column $col -row $row -padx 5
3279	# grid [entry $frameLatt.e$var -textvariable entryvar($var) -width 10] \
3280	# -column $col -row $row -padx 5
3281	# set entrybox($var) $frameLatt.e$var
3282	}
3283
3284	grid [button $frameLatt.edit -text "Edit\nCell" -command EditCellConstants] \
3285	-column 8 -row 0 -rowspan 2 -padx 5 -sticky e
3286	grid [label $frameLatt.lr -text "Refine Cell"] -column 9 -row 0 -padx 5 -sticky e
3287	grid [label $frameLatt.ld -text "Cell damping"] -column 9 -row 1 -padx 5 -sticky e
3288	set cFlag [checkbutton $frameLatt.c -text "" -variable entryvar(cellref)]
3289	grid $cFlag -column 10 -row 0 -padx 5 -sticky e
3290	tk_optionMenu $frameLatt.om entryvar(celldamp) 0 1 2 3 4 5 6 7 8 9
3291	grid $frameLatt.om -column 10 -row 1 -padx 5 -sticky e
3292	grid [label $frameLatt.phasetype -textvariable expgui(phasetype) -fg blue] \
3293	-column 1 -row 0 -rowspan 2
3294	if [file executable $expgui(exptool)] {
3295	grid [button $expgui(phaseFrame).frameLatt.newp \
3296	-text "Add\nPhase" -padx 1.5m -command MakeAddPhaseBox \
3297	] -column 0 -row 0 -rowspan 2 -sticky w
3298	}
3299	grid columnconfig $frameLatt 1 -weight 1
3300	grid columnconfig $frameLatt 0 -weight 1
3301	#-------------- Begin Atom Coordinates Box ------------------------------
3302	grid [listbox $fbig.title -height 1 -relief flat \
3303	-exportselection 0 -bg lightgrey -fg black \
3304	-selectforeground black -selectbackground lightgrey] \
3305	-row 0 -column 0 -sticky ew
3306	set expgui(atomtitle) $fbig.title
3307	bind $expgui(atomtitle) <Button-1> {
3308	set i [lsearch {number type mult x y z occupancy} $expgui(asorttype)]
3309	incr i
3310	set expgui(asorttype) [lindex {number type mult x y z occupancy number} $i]
3311	DisplayAllAtoms $expgui(curPhase)
3312	}
3313	bind $expgui(atomtitle) <Button-3> {set expgui(asorttype) number; DisplayAllAtoms $expgui(curPhase)}
3314
3315	$expgui(atomtitle) configure -selectmode extended
3316	grid [listbox $fbig.lbox -height 10 \
3317	-exportselection 0 \
3318	-xscrollcommand " $fbig.bscr set"\
3319	-yscrollcommand " $fbig.rscr set"\
3320	] -row 1 -column 0 -sticky news
3321	set expgui(atomlistbox) $fbig.lbox
3322	$expgui(atomlistbox) configure -selectmode extended
3323	grid [scrollbar $fbig.bscr -orient horizontal \
3324	-command "move2boxesX \" $fbig.title $fbig.lbox \" " \
3325	] -row 2 -column 0 -sticky ew
3326	grid [scrollbar $fbig.rscr -command "$fbig.lbox yview" \
3327	] -row 1 -column 1 -sticky ns
3328	# give extra space to the atoms box
3329	grid columnconfigure $fbig 0 -weight 1
3330	grid rowconfigure $fbig 1 -weight 1
3331
3332	# BIND mouse in editbox
3333	bind $expgui(atomlistbox) <ButtonRelease-1> editRecord
3334	bind $expgui(atomlistbox) <Button-3> SelectAllAtoms
3335
3336	#-------------- End Atoms Section ---------------------------------
3337
3338	# --------------------------- Begin Edit Box ------------------------
3339	grid [set expgui(EditingAtoms) [label $frame3.top -bg $expgui(bkgcolor1) -fg blue]] \
3340	-column 0 -row 0 -padx 2 -pady 3 -columnspan 10 -sticky w
3341	if [file executable $expgui(exptool)] {
3342	button $frame3.newa -text "Add New Atoms" \
3343	-bg $expgui(bkgcolor1) -highlightthickness 0 \
3344	-command {MakeAddAtomsBox $expgui(curPhase)}
3345	grid $frame3.newa -column 11 -row 0
3346	set expgui(AddAtomBut) $frame3.newa
3347	}
3348	button [set expgui(atomxform) $frame3.xa] \
3349	-bg $expgui(bkgcolor1) -highlightthickness 0 \
3350	-command {MakeXformAtomsBox $expgui(curPhase)}
3351	grid $expgui(atomxform) -column 11 -row 1 -sticky ew
3352
3353	set f3l1 [label $frame3.l1 -text "Refinement Flags:" -bg $expgui(bkgcolor1)]
3354	grid $f3l1 -column 0 -row 1 -padx 2 -sticky nsw -pady 3
3355	foreach lbl {X U F} var {xref uref fref} col {1 2 3} {
3356	grid [checkbutton $frame3.cf$col \
3357	-text $lbl -variable entryvar($var) \
3358	-bg $expgui(bkgcolor1) -highlightthickness 0 \
3359	-activebackground $expgui(bkgcolor1)] \
3360	-column $col -row 1 -padx 4 -pady 3 -sticky w
3361	}
3362	set f3l4 [label $frame3.l4 -text " Damping:" -bg $expgui(bkgcolor1)]
3363	grid $f3l4 -column 4 -row 1 -padx 2 -sticky nsw -pady 3
3364
3365	set col 4
3366	foreach var {xdamp udamp fdamp} num {2 3 4} lbl {X U F} {
3367	grid [label $frame3.lom$num -text $lbl \
3368	-bg $expgui(bkgcolor1)] \
3369	-column [incr col] -row 1 -padx 2 -pady 3 -sticky w
3370	tk_optionMenu $frame3.om$num entryvar($var) 0 1 2 3 4 5 6 7 8 9
3371	$frame3.om$num config -highlightthickness 0
3372	grid $frame3.om$num -column [incr col] -row 1 -padx 2 -pady 3 -sticky w
3373	}
3374	set expgui(atomreflbl) "$frame3.l1 $frame3.l4 $frame3.lom2 $frame3.lom3 $frame3.lom4 "
3375	set expgui(atomref) "$frame3.cf1 $frame3.cf2 $frame3.cf3 $frame3.om2 $frame3.om3 $frame3.om4"
3376
3377	set coords [frame $frame3.coords -width 100 -borderwidth 0 -bg $expgui(bkgcolor1)]
3378	grid $coords -column 0 -row 6 -columnspan 12 -sticky nsew
3379
3380	set f3l1 [label $frame3.coords.l1 -text "Label" -bg $expgui(bkgcolor1)]
3381	grid $f3l1 -column 0 -row 4 -padx 2 -sticky nsw -pady 3
3382	set expgui(atomlabels) $f3l1
3383
3384	set f3e1 [entry $frame3.coords.e1 -textvariable entryvar(label) -width 6]
3385	grid $f3e1 -column 1 -row 4 -padx 2 -sticky nsw -pady 3
3386	set expgui(atomentry) $f3e1
3387
3388	set f3l8 [label $frame3.coords.l8 -text "Coordinates" -bg $expgui(bkgcolor1)]
3389	grid $f3l8 -column 2 -row 4 -padx 2 -sticky nsw -pady 3
3390	lappend expgui(atomlabels) $f3l8
3391	set f3l11 [label $frame3.coords.l11 -text "Occupancy" -bg $expgui(bkgcolor1)]
3392	grid $f3l11 -column 6 -row 4 -padx 2 -sticky nsw -pady 3
3393	lappend expgui(atomlabels) $f3l11
3394
3395	foreach var {x y z frac} col {3 4 5 7} {
3396	set entrybox($var) [entry $frame3.coords.e$var \
3397	-textvariable entryvar($var) -width 10]
3398	grid $entrybox($var) -column $col -row 4 -padx 2 -sticky nsw -pady 3
3399	lappend expgui(atomentry) $entrybox($var)
3400	}
3401
3402
3403	set f3f31 [frame $frame3.f3f31 -width 100 -borderwidth 0 -bg $expgui(bkgcolor1)]
3404	grid $f3f31 -column 0 -row 7 -columnspan 12
3405	set expgui(anisolabels) {}
3406	foreach lbl {13 14 15 16 17 18} txt {Uiso U22 U33 U12 U13 U23} {
3407	lappend expgui(anisolabels) [\
3408	label $f3f31.l$lbl -text $txt -bg $expgui(bkgcolor1)
3409	]
3410	}
3411	set expgui(anisoentry) {}
3412	foreach i {e13 e14 e15 e16 e17 e18} var {U11 U22 U33 U12 U13 U23} {
3413	lappend expgui(anisoentry) [\
3414	entry $f3f31.$i -textvariable entryvar($var) \
3415	-width 10]
3416	set entrybox($var) $f3f31.$i
3417	}
3418
3419	set col 0
3420	foreach item1 $expgui(anisolabels) item2 $expgui(anisoentry) {
3421	grid $item1 -column $col -row 0 -sticky nsw -pady 3
3422	incr col
3423	grid $item2 -column $col -row 0 -sticky nsw -pady 3
3424	incr col
3425	}
3426	# --------------------------- End Edit Box -------------------------
3427
3428	#/\ /\ /\ /\ /\ /\ /\ END OF PHASE PANE CODE /\ /\ /\ /\ /\ /\ /\ /\ /
3429	# resize in case the pane needs more space
3430	ResizeNotebook
3431	}
3432
3433	# called to create a window for editing unit cell constants
3434	proc EditCellConstants {} {
3435	global expgui entrybox
3436	set spg [phaseinfo $expgui(curPhase) spacegroup]
3437	set laueaxis [GetLaue $spg]
3438	set vary ""
3439	set equivL ""
3440	set equivA ""
3441	switch -exact $laueaxis {
3442	1bar {set vary "a b c alpha beta gamma"}
3443	2/ma {set vary "a b c alpha"}
3444	2/mb {set vary "a b c beta"}
3445	2/mc {set vary "a b c gamma"}
3446	mmm {set vary "a b c"}
3447	4/m -
3448	4/mmm {set vary "a c"; set equivL "a b"}
3449	3barR -
3450	"3bar mR" {
3451	set vary "a alpha"
3452	set equivL "a b c"
3453	set equivA "alpha beta gamma"
3454	}
3455	3bar -
3456	3barm1 -
3457	3bar1m -
3458	6/m -
3459	6/mmm {set vary "a c";set equivL "a b"}
3460	"m 3" -
3461	m3m {set vary a;set equivL "a b c"}
3462	default {
3463	MyMessageBox -parent . -title "Laue problem" \
3464	-message "Error processing Laue code: $laueaxis\nError in space group \"$spg\"?\nUnable to edit cell. Fix or use EXPEDT." \
3465	-icon warning -type OK -default ok \
3466	-helplink "expguierr.html BadLaue"
3467	}
3468	}
3469	set row 0
3470	set w .cell
3471	toplevel $w -bg beige
3472	wm title $w "Edit Cell Parameters"
3473	# bind $w <Key-F1> "MakeWWWHelp expgui3.html EditBackground"
3474	bind $w <Return> "set expgui(temp) 1; destroy $w"
3475	pack [label $w.l1 -bg yellow -anchor center -justify center \
3476	-text "Edit unit cell parameters for phase #$expgui(curPhase)" \
3477	] -side top -expand yes -fill both
3478	pack [label $w.l2 -bg beige -justify left \
3479	-text "title: [phaseinfo $expgui(curPhase) name]\nSpace group: $spg\nLaue class: $laueaxis" \
3480	] -side top -expand yes -fill both
3481	pack [frame $w.0 -bd 6 -relief groove -bg beige \
3482	] -side top -expand yes -fill both
3483	pack [frame $w.b -bg beige] -fill x -expand yes -side top
3484	grid [button $w.b.2 -text Set -command "set expgui(temp) 1; destroy $w"] -row 0 -column 1
3485	grid [button $w.b.3 -text Quit \
3486	-command "set expgui(temp) 0; destroy $w"] -row 0 -column 2
3487	# grid [button $w.b.help -text Help -bg yellow \
3488	# -command "MakeWWWHelp expgui3.html EditBackground"] \
3489	# -row 0 -column 4
3490
3491	global tmpvar
3492	trace variable tmpvar w TestCellEdit
3493	foreach ent {a b c alpha beta gamma} {
3494	set tmpvar($ent) [phaseinfo $expgui(curPhase) $ent]
3495	}
3496
3497	set frameLatt $w.0
3498	foreach col {2 4 6} var {a b c} lbl {a b c} {
3499	grid [label $frameLatt.l$var -text $lbl -bg beige] \
3500	-column $col -row $row -padx 5 -sticky e
3501	incr col
3502	if {[lsearch $equivL $var] == -1} {
3503	set v $var
3504	} else {
3505	set v [lindex $equivL 0]
3506	}
3507	if {[lsearch $vary $var] == -1} {
3508	grid [label $frameLatt.e$var -textvariable tmpvar($v) \
3509	-width 10 -bg beige] \
3510	-column $col -row $row -padx 5
3511	} else {
3512	grid [entry $frameLatt.e$var -textvariable tmpvar($v) \
3513	-width 10] -column $col -row $row -padx 5
3514	set entrybox($var) $frameLatt.e$var
3515	}
3516	}
3517	incr row
3518	foreach col {2 4 6} var {alpha beta gamma} lbl {a b g} {
3519	grid [label $frameLatt.l$var -text $lbl -bg beige] \
3520	-column $col -row $row -padx 5 -sticky e
3521	set font [$frameLatt.l$var cget -font]
3522	$frameLatt.l$var config -font "Symbol [lrange $font 1 end]"
3523
3524	incr col
3525	if {[lsearch $equivA $var] == -1} {
3526	set v $var
3527	} else {
3528	set v [lindex $equivA 0]
3529	}
3530	if {[lsearch $vary $var] == -1} {
3531	grid [label $frameLatt.e$var -textvariable tmpvar($v)\
3532	-width 10 -bg beige] \
3533	-column $col -row $row -padx 5
3534	} else {
3535	grid [entry $frameLatt.e$var -textvariable tmpvar($v) \
3536	-width 10] -column $col -row $row -padx 5
3537	set entrybox($var) $frameLatt.e$var
3538	}
3539	}
3540	putontop $w
3541	tkwait window $w
3542	afterputontop
3543	global entryvar
3544	set change 0
3545	if {$expgui(temp)} {
3546	foreach var {a b c} {
3547	if {[lsearch $equivL $var] == -1} {
3548	set v $var
3549	} else {
3550	set v [lindex $equivL 0]
3551	}
3552	catch {
3553	expr [set val $tmpvar($v)]
3554	if {[phaseinfo $expgui(curPhase) $var] != $val} {
3555	phaseinfo $expgui(curPhase) $var set $val
3556	set entryvar($var) $val
3557	incr expgui(changed)
3558	set change 1
3559	}
3560	}
3561	}
3562	foreach var {alpha beta gamma} {
3563	if {[lsearch $equivA $var] == -1} {
3564	set v $var
3565	} else {
3566	set v [lindex $equivA 0]
3567	}
3568	catch {
3569	expr [set val $tmpvar($v)]
3570	if {[phaseinfo $expgui(curPhase) $var] != $val} {
3571	phaseinfo $expgui(curPhase) $var set $val
3572	set entryvar($var) $val
3573	incr expgui(changed)
3574	set change 1
3575	}
3576	}
3577	}
3578	if {$change} {
3579	# set the powpref warning (1 = suggested)
3580	if {$expgui(needpowpref) == 0} {set expgui(needpowpref) 1}
3581	append expgui(needpowpref_why) "\tCell parameters were changed\n"
3582	}
3583	}
3584	unset tmpvar
3585	}
3586
3587	# highlight errors in unit cell constants
3588	proc TestCellEdit {var elem mode} {
3589	global tmpvar entrybox
3590	if {[catch {expr $tmpvar($elem)} errmsg]} {
3591	catch {$entrybox($elem) config -fg red}
3592	} else {
3593	catch {$entrybox($elem) config -fg black}
3594	}
3595	}
3596
3597	#-----------------------------------------------------------------------------
3598	proc MakeHistPane {} {
3599	#v v v v v v v v v v BEGINNING OF HISTOGRAM PANE CODE v v v v v v v v v v
3600	global expgui
3601
3602	grid columnconfigure $expgui(histFrame) 0 -weight 1
3603	grid rowconfigure $expgui(histFrame) 1 -weight 1
3604	grid rowconfigure $expgui(histFrame) 2 -weight 1
3605	grid rowconfigure $expgui(histFrame) 3 -weight 1
3606
3607	grid [frame $expgui(histFrame).hs -class HistList] \
3608	-column 0 -row 0 -rowspan 10 -sticky nsew
3609	MakeHistBox $expgui(histFrame).hs
3610	bind $expgui(histFrame).hs.lbox <ButtonRelease-1> {
3611	set expgui(curhist) [$expgui(histFrame).hs.lbox curselection]
3612	DisplayHistogram
3613	}
3614	bind $expgui(histFrame).hs.lbox <Button-3> {
3615	if $expgui(globalmode) {
3616	$expgui(histFrame).hs.lbox selection set 0 end
3617	set expgui(curhist) [$expgui(histFrame).hs.lbox curselection]
3618	DisplayHistogram
3619	}
3620	}
3621
3622	frame $expgui(histFrame).top -borderwidth 4 -relief groove
3623	grid [label $expgui(histFrame).top.txt] -row 0 -column 0
3624	if $expgui(haveBW) {
3625	foreach item {backBox diffBox absBox} num {2 3 4} \
3626	title {Background "Diffractometer Constants" \
3627	"Absorption/Reflectivity Correction"} {
3628	TitleFrame $expgui(histFrame).$item \
3629	-borderwidth 4 -side left -relief groove -text $title
3630	set expgui($item) [$expgui(histFrame).$item getframe]
3631	grid $expgui(histFrame).$item -column 1 -row $num -sticky nsew
3632	grid rowconfigure $expgui(histFrame) $num -minsize 100
3633	}
3634	} else {
3635	foreach item {backBox diffBox absBox} num {1 2 3} \
3636	title {Background "Diffractometer Constants" \
3637	"Absorp./Reflect. Corr"} {
3638	frame $expgui(histFrame).$item -borderwidth 4 -relief groove
3639	grid $expgui(histFrame).$item -column 1 -row $num -sticky nsew
3640	set expgui($item) $expgui(histFrame).$item
3641	grid [label $expgui(histFrame).$item.title -text $title] \
3642	-row 0 -column 0 -columnspan 10 -sticky nw
3643	}
3644	}
3645
3646	grid [frame $expgui(histFrame).bb] -column 1 -row 6
3647	if [file executable $expgui(exptool)] {
3648	button $expgui(histFrame).bb.newh -text "Add New\nHistogram" \
3649	-command MakeAddHistBox
3650	grid $expgui(histFrame).bb.newh -column 0 -row 1
3651	}
3652	button $expgui(histFrame).bb.excl \
3653	-text "Set Data Limits &\nExcluded Regions" -command excledit
3654	grid $expgui(histFrame).bb.excl -column 1 -row 1
3655
3656	button $expgui(histFrame).bb.use -text "Set Histogram\nUse Flags" \
3657	-command SetHistUseFlags
3658	grid $expgui(histFrame).bb.use -column 2 -row 1
3659
3660	# BACKGROUND information.
3661	# <<<<<<<<<<<<<<<<<<<<<<<<< BACKGROUND <<<<<<<<<<<<<<<<<<<<<
3662	grid [frame $expgui(backBox).frm1 ] -row 0 -column 0 -columnspan 11
3663	grid [label $expgui(backBox).frm1.lBGType \
3664	-textvariable expgui(backtypelbl)] \
3665	-row 1 -column 0 -sticky nws -padx 2 -pady 3
3666	grid [label $expgui(backBox).frm1.lBGTerms \
3667	-textvariable expgui(backtermlbl)] \
3668	-row 1 -column 1 -sticky nws -padx 2 -pady 3
3669	grid [button $expgui(backBox).frm1.edit -textvariable expgui(bkglbl) \
3670	-command editbackground] \
3671	-row 1 -column 2 -columnspan 3 -sticky w -padx 2 -pady 3
3672	grid [frame $expgui(backBox).frm2 ] \
3673	-row 1 -column 0 -columnspan 11 -sticky e
3674	grid [label $expgui(backBox).frm2.lfBG -text " Refine background" ] \
3675	-row 2 -column 1 -sticky news -padx 4 -pady 3
3676	grid [checkbutton $expgui(backBox).frm2.rfBG -text "" \
3677	-variable entryvar(bref) ] \
3678	-row 2 -column 2 -sticky news -padx 4 -pady 3
3679	grid [label $expgui(backBox).frm2.lBGDamp -text Damping ] \
3680	-row 2 -column 3 -sticky w -padx 2 -pady 3
3681	tk_optionMenu $expgui(backBox).frm2.om entryvar(bdamp) 0 1 2 3 4 5 6 7 8 9
3682	grid $expgui(backBox).frm2.om \
3683	-row 2 -column 4 -sticky news -padx 4 -pady 3 -sticky e
3684	# Absorption information.
3685	grid [label $expgui(absBox).rf1 -text " Refine Abs./Refl." ] \
3686	-row 2 -column 1 -sticky news -padx 4 -pady 3
3687	grid [checkbutton $expgui(absBox).rf2 -text "" \
3688	-variable entryvar(absref) ] \
3689	-row 2 -column 2 -sticky news -padx 4 -pady 3
3690	grid [label $expgui(absBox).d1 -text Damping ] \
3691	-row 2 -column 3 -sticky w -padx 2 -pady 3
3692	tk_optionMenu $expgui(absBox).d2 entryvar(absdamp) 0 1 2 3 4 5 6 7 8 9
3693	grid $expgui(absBox).d2 \
3694	-row 2 -column 4 -sticky news -padx 4 -pady 3 -sticky e
3695	grid [button $expgui(absBox).edit -textvariable expgui(abslbl) \
3696	-command editabsorption] \
3697	-row 2 -column 5 -sticky w -padx 2 -pady 3
3698
3699	#^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^END OF HISTOGRAM PANE CODE ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^
3700	# insert the histograms & resize in case the pane needs more space
3701	sethistlist
3702	ResizeNotebook
3703	}
3704	###############################################################################
3705	proc MakeScalingPane {} {
3706	#v v v v v v v v v v BEGINNING OF SCALING PANE CODE v v v v v v v v v v
3707	global expgui entryvar entrybox
3708
3709	pack [frame $expgui(fracFrame).hs -class HistList] \
3710	-side left -expand y -fill both
3711	MakeHistBox $expgui(fracFrame).hs
3712	bind $expgui(fracFrame).hs.lbox <ButtonRelease-1> {
3713	set expgui(curhist) [$expgui(fracFrame).hs.lbox curselection]
3714	DisplayFrac
3715	}
3716	bind $expgui(fracFrame).hs.lbox <Button-3> {
3717	if $expgui(globalmode) {
3718	$expgui(fracFrame).hs.lbox selection set 0 end
3719	set expgui(curhist) [$expgui(fracFrame).hs.lbox curselection]
3720	DisplayFrac
3721	}
3722	}
3723
3724	pack [frame $expgui(fracFrame).f1] -fill both -expand true
3725	# Create a large canvas area containing a frame for each phase in the data set.
3726	# The canvas and vertical scrollbar are inside a frame called f1
3727	if $expgui(haveBW) {
3728	TitleFrame $expgui(fracFrame).f1.scaleBox \
3729	-borderwidth 4 -text "Scale Factor"
3730	# -borderwidth 4 -width 600 -height 100 -label "Scale Factor"
3731	grid $expgui(fracFrame).f1.scaleBox -column 0 -row 0 -sticky nsew -columnspan 2
3732	set expgui(scaleBox) [$expgui(fracFrame).f1.scaleBox getframe]
3733	grid [label $expgui(scaleBox).histSFLabel -text Scale] \
3734	-row 1 -column 0 -sticky nws -padx 2 -pady 3
3735	} else {
3736	frame $expgui(fracFrame).f1.scaleBox -borderwidth 4 -relief groove
3737	grid $expgui(fracFrame).f1.scaleBox -column 0 -row 0 -sticky nsew -columnspan 2
3738	set expgui(scaleBox) $expgui(fracFrame).f1.scaleBox
3739	grid [label $expgui(scaleBox).histSFLabel -text "Scale Factor"] \
3740	-row 1 -column 0 -sticky nws -padx 2 -pady 3
3741	}
3742	grid [entry $expgui(scaleBox).ent1 -textvariable entryvar(scale) -width 15] \
3743	-row 1 -column 1 -sticky ew -padx 4 -pady 3
3744	set entrybox(scale) $expgui(scaleBox).ent1
3745
3746	button $expgui(scaleBox).but1 -text "Set Globally" \
3747	-command "editglobalparm histinfo scale {Scale Factor}"
3748
3749	grid [label $expgui(scaleBox).histSFRLabel -text " Refine"] \
3750	-row 1 -column 2 -sticky nws -padx 2 -pady 3
3751	grid [checkbutton $expgui(scaleBox).rf -variable entryvar(sref)] \
3752	-row 1 -column 3 -sticky news -padx 4 -pady 3
3753	grid [label $expgui(scaleBox).lD1 -text "Damping"] \
3754	-row 1 -column 4 -sticky w -padx 2 -pady 3
3755	tk_optionMenu $expgui(scaleBox).om entryvar(sdamp) 0 1 2 3 4 5 6 7 8 9
3756	grid $expgui(scaleBox).om \
3757	-row 1 -column 5 -sticky news -padx 4 -pady 3
3758	grid columnconfigure $expgui(scaleBox) 6 -weight 1
3759
3760	if $expgui(haveBW) {
3761	grid [TitleFrame $expgui(fracFrame).f1.phaseFrac -bd 4 \
3762	-text "Phase Fractions" -relief groove] \
3763	-sticky news -row 1 -column 0 -columnspan 2
3764	set PhaseFractBox [$expgui(fracFrame).f1.phaseFrac getframe]
3765	} else {
3766	set PhaseFractBox $expgui(fracFrame).f1
3767	}
3768	grid columnconfigure $expgui(fracFrame).f1 0 -weight 1
3769	grid rowconfigure $expgui(fracFrame).f1 1 -weight 1
3770
3771	grid [set expgui(FracBox) [canvas $PhaseFractBox.fracBox \
3772	-scrollregion {0 0 5000 500} \
3773	-yscrollcommand "$PhaseFractBox.yscroll set" \
3774	-width 500 -height 350 -bg lightgrey]] \
3775	-sticky news -row 1 -column 0
3776	grid [scrollbar $PhaseFractBox.yscroll \
3777	-command "$expgui(FracBox) yview" \
3778	-orient vertical] \
3779	-sticky ns -row 1 -column 1
3780	frame $expgui(FracBox).f -bd 0
3781	$expgui(FracBox) create window 0 0 -anchor nw -window $expgui(FracBox).f
3782
3783	# the rest of the page is created in DisplayFrac
3784
3785	# insert the histograms & resize in case the pane needs more space
3786	sethistlist
3787	ResizeNotebook
3788	# ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ END OF SCALING PANE CODE ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^
3789	}
3790	###############################################################################
3791	proc MakeProfilePane {} {
3792	global expgui
3793	# v v v v v v v v v v BEGINNING OF PROFILE PANE CODE v v v v v v v v v v v
3794	pack [frame $expgui(profFrame).hs -class HistList] \
3795	-side left -expand y -fill both
3796	MakeHistBox $expgui(profFrame).hs
3797	bind $expgui(profFrame).hs.lbox <ButtonRelease-1> {
3798	set expgui(curhist) [$expgui(profFrame).hs.lbox curselection]
3799	DisplayProfile
3800	}
3801	bind $expgui(profFrame).hs.lbox <Button-3> {
3802	if $expgui(globalmode) {
3803	$expgui(profFrame).hs.lbox selection set 0 end
3804	set expgui(curhist) [$expgui(profFrame).hs.lbox curselection]
3805	DisplayProfile
3806	}
3807	}
3808
3809	# Create a large canvas area containing a frame for each phase in the data set.
3810	# The canvas and vertical scrollbar are inside a frame called f1
3811	pack [frame $expgui(profFrame).f1] -fill both -expand true
3812	grid [set expgui(ProfileBox) [canvas $expgui(profFrame).f1.profileBox \
3813	-scrollregion {0 0 5000 500} -width 500 -height 350 -bg lightgrey]] \
3814	-sticky news -row 0 -column 0
3815	grid [scrollbar $expgui(profFrame).f1.yscroll -orient vertical] \
3816	-sticky ns -row 0 -column 1
3817
3818	$expgui(ProfileBox) config -yscrollcommand "$expgui(profFrame).f1.yscroll set"
3819	$expgui(profFrame).f1.yscroll config -command { $expgui(ProfileBox) yview }
3820
3821	grid columnconfigure $expgui(profFrame).f1 1 -weight 1
3822	grid rowconfigure $expgui(profFrame).f1 0 -weight 1
3823	frame $expgui(ProfileBox).f -bd 0
3824	$expgui(ProfileBox) create window 0 0 -anchor nw -window $expgui(ProfileBox).f
3825
3826	# insert the histograms & resize in case the pane needs more space
3827	sethistlist
3828	ResizeNotebook
3829	# ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ END OF PROFILE PANE CODE ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^
3830	}
3831
3832	##############################################################################
3833	# v v v v v v v v v v BEGINNING OF LS PANE CODE v v v v v v v v v v v v v
3834	array set printopts {
3835	0 "Print the reciprocal metric tensor changes"
3836	1 "Print the correlation matrix"
3837	2 "Print the Least-Squares matrices and vectors"
3838	4 "Print the linear constraint matrices"
3839	5 "Print the applied shifts and shift factors"
3840	6 "Print the reciprocal metric tensor Var-Covar terms"
3841	7 "Print all parameters for each cycle"
3842	8 "Print summary shift/esd data after last cycle"
3843	9 "Print zero/unit pole figure constraint terms"
3844	}
3845	pack [frame $expgui(lsFrame).hs -class HistList] \
3846	-side left -expand y -fill both
3847	MakeHistBox $expgui(lsFrame).hs
3848	bind $expgui(lsFrame).hs.lbox <ButtonRelease-1> {
3849	set expgui(curhist) [$expgui(lsFrame).hs.lbox curselection]
3850	SetupExtractHist
3851	}
3852	bind $expgui(lsFrame).hs.lbox <Button-3> {
3853	if $expgui(globalmode) {
3854	$expgui(lsFrame).hs.lbox selection set 0 end
3855	set expgui(curhist) [$expgui(lsFrame).hs.lbox curselection]
3856	SetupExtractHist
3857	}
3858	}
3859
3860	pack [frame $expgui(lsFrame).f1] -fill both -expand true
3861	set row 0
3862	grid [label $expgui(lsFrame).f1.his1 -pady 6 -text "Last History:"] -row $row -column 0
3863	grid [label $expgui(lsFrame).f1.his2 -relief raised -bd 2 -pady 6 \
3864	-textvariable expgui(last_History)] \
3865	-row $row -column 1 -columnspan 5 -sticky w
3866	incr row
3867	grid [label $expgui(lsFrame).f1.tit1 -pady 6 -text "Title:"] -row $row -column 0
3868	grid [entry $expgui(lsFrame).f1.tit2 \
3869	-textvariable entryvar(title) -width 48] \
3870	-row $row -column 1 -columnspan 5 -sticky w
3871	set entrycmd(title) "expinfo title"
3872
3873	incr row
3874	grid rowconfigure $expgui(lsFrame).f1 $row -weight 1
3875	incr row
3876	grid [frame $expgui(lsFrame).f1.b -bd 4 -relief groove] \
3877	-row $row -column 0 -columnspan 2 -pady 3 -sticky s
3878	grid [label $expgui(lsFrame).f1.b.lcyc -text "Number of Cycles"] -row 0 -column 0
3879	grid [entry $expgui(lsFrame).f1.b.ecyc -width 3 \
3880	-textvariable entryvar(cycles)] -row 0 -column 1
3881	set entrybox(cycles) $expgui(lsFrame).f1.b.ecyc
3882
3883	grid [frame $expgui(lsFrame).f1.cv -bd 4 -relief groove] \
3884	-row $row -column 2 -sticky ew
3885	grid [label $expgui(lsFrame).f1.cv.l -text "Convgerence Criterion"] \
3886	-row 0 -column 0 -columnspan 2
3887	grid [label $expgui(lsFrame).f1.cv.v -textvariable expgui(convlbl)] -row 1 -column 0
3888	grid [scale $expgui(lsFrame).f1.cv.s -orient horizontal \
3889	-from -200 -to 200 -showvalue 0 -command SetConv -resolution 10 \
3890	-variable expgui(convg)] -row 1 -column 1
3891
3892	incr row
3893	grid [menubutton $expgui(lsFrame).f1.lprint -textvariable expgui(printopt) \
3894	-menu $expgui(lsFrame).f1.lprint.menu -bd 4 -relief raised \
3895	] -row $row -column 0 -columnspan 2
3896	menu $expgui(lsFrame).f1.lprint.menu
3897	foreach num [lsort [array names printopts]] {
3898	$expgui(lsFrame).f1.lprint.menu add checkbutton \
3899	-label "$printopts($num) ([expr int(pow(2,$num))])"\
3900	-variable entryvar(printopt$num)
3901	}
3902
3903	grid [frame $expgui(lsFrame).f1.marq -bd 4 -relief groove] \
3904	-row $row -column 2 -sticky ew
3905	grid [label $expgui(lsFrame).f1.marq.l -text "Marquardt Damping"] \
3906	-row 0 -column 0 -columnspan 2
3907	grid [label $expgui(lsFrame).f1.marq.v -textvariable expgui(marq)] \
3908	-row 1 -column 0
3909	grid [scale $expgui(lsFrame).f1.marq.s -orient horizontal \
3910	-from 1.0 -to 9.99 -showvalue 0 -command SetMarq -resolution 0.01 \
3911	-variable expgui(marq)] -row 1 -column 1
3912
3913	incr row
3914	grid rowconfigure $expgui(lsFrame).f1 $row -weight 1
3915
3916	incr row
3917	if {$expgui(haveBW)} {
3918	grid [TitleFrame $expgui(lsFrame).f1.a -bd 4 -relief groove \
3919	-text "Reflection Intensity Extraction" \
3920	] -row $row -column 0 -columnspan 6
3921	set expgui(FobsExtractFrame) [$expgui(lsFrame).f1.a getframe]
3922	} else {
3923	grid [frame $expgui(lsFrame).f1.a -bd 4 -relief groove \
3924	] -row $row -column 0 -columnspan 6
3925	set expgui(FobsExtractFrame) $expgui(lsFrame).f1.a
3926	}
3927
3928	grid [frame $expgui(FobsExtractFrame).c -bd 4 -relief groove] \
3929	-row 0 -column 8 -columnspan 3 -sticky ens
3930	grid [label $expgui(FobsExtractFrame).c.fol -text "Extract Fobs"] \
3931	-row 0 -column 2
3932	grid [checkbutton $expgui(FobsExtractFrame).c.foc \
3933	-variable entryvar(fobsextract)] -row 0 -column 3
3934
3935	grid [frame $expgui(FobsExtractFrame).d -bd 4 -relief groove] \
3936	-row 0 -column 3 -columnspan 5 -sticky ens
3937	grid [label $expgui(FobsExtractFrame).d.fol -text "LeBail damping"] \
3938	-row 0 -column 2
3939	tk_optionMenu $expgui(FobsExtractFrame).d.d entryvar(LBdamp) \
3940	0 1 2 3 4 5 6 7 8 9
3941	grid $expgui(FobsExtractFrame).d.d -row 0 -column 3
3942	incr row
3943	grid rowconfigure $expgui(lsFrame).f1 $row -weight 1
3944
3945
3946
3947	foreach num {1 2 3 4 5 6 7 8 9} {
3948	grid [label $expgui(FobsExtractFrame).l$num -text $num] -row 1 -column $num
3949	grid [radiobutton $expgui(FobsExtractFrame).cc$num \
3950	-command "HistExtractSet $num" \
3951	-variable expgui(Fextract$num) -value 0] \
3952	-row 2 -column $num
3953	grid [radiobutton $expgui(FobsExtractFrame).ca$num \
3954	-command "HistExtractSet $num" \
3955	-variable expgui(Fextract$num) -value 1] \
3956	-row 3 -column $num
3957	grid [radiobutton $expgui(FobsExtractFrame).cb$num \
3958	-command "HistExtractSet $num" \
3959	-variable expgui(Fextract$num) -value 2] \
3960	-row 4 -column $num
3961	}
3962	set expgui(ExtractSettingsRadiobuttons) $expgui(FobsExtractFrame).cc
3963	lappend expgui(ExtractSettingsRadiobuttons) $expgui(FobsExtractFrame).ca
3964	lappend expgui(ExtractSettingsRadiobuttons) $expgui(FobsExtractFrame).cb
3965
3966	grid [label $expgui(FobsExtractFrame).t \
3967	-text "Extraction\nMethod" -anchor c] \
3968	-column 0 -row 0 -sticky n
3969	grid [label $expgui(FobsExtractFrame).t0 -text "(Phase #)" -anchor c] \
3970	-column 10 -row 1 -sticky w
3971	grid [label $expgui(FobsExtractFrame).t1 -text "Rietveld" -anchor c] -column 0 -row 2
3972	grid [label $expgui(FobsExtractFrame).t2 -text "F(calc) Weighted" -anchor c] -column 0 -row 3
3973	grid [label $expgui(FobsExtractFrame).t3 -text "Equally Weighted" -anchor c] -column 0 -row 4
3974	grid [label $expgui(FobsExtractFrame).t2a -text "(Model biased)" -anchor c] -column 10 -row 3
3975	grid [label $expgui(FobsExtractFrame).t3a -text "(Le Bail method)" -anchor c] -column 10 -row 4
3976
3977	proc InitLSvars {} {
3978	global expgui
3979	set expgui(convg) [set expgui(convinit) [expinfo convg]]
3980	set expgui(convlbl) [format %5.2f [expr pow(10,$expgui(convg)/100.)]]
3981	set expgui(marq) [set expgui(marqinit) [expinfo marq]]
3982	}
3983	proc SetConv {x} {
3984	global expgui
3985	if {$x != $expgui(convinit) && $expgui(changed) <= 0} {
3986	incr expgui(changed)
3987	}
3988	if {$expgui(changed)} {expinfo convg set $x}
3989	set expgui(convlbl) [format %5.2f [expr {pow(10,$x/100.)}]]
3990	}
3991	proc SetMarq {x} {
3992	global expgui
3993	if {$x != $expgui(marqinit) && $expgui(changed) <= 0} {
3994	incr expgui(changed)
3995	}
3996	if {$expgui(changed)} {expinfo marq set $x}
3997	}
3998	# ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ END OF LS PANE CODE ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^
3999	#-------------------------------------------------------------------------
4000	#-------------------------------------------------------------------------
4001	#vvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvv THE MENU BAR vvvvvvvvvvvvvvvvvvvvvv
4002
4003	#---- file menu button
4004	menubutton $expgui(fm).file -text File -menu $expgui(fm).file.menu
4005	menu $expgui(fm).file.menu
4006	if $expgui(debug) {
4007	$expgui(fm).file.menu add command -label "Reset" -command "reset"
4008	}
4009	if {$expgui(shell)} {
4010	$expgui(fm).file.menu add command -label "Open" -command readnewexp
4011	$expgui(fm).file.menu add command -label "expnam" -command readnewexp
4012	}
4013	$expgui(fm).file.menu add command -label "Save" -underline 0 \
4014	-command savearchiveexp
4015	foreach c {s S} {bind . <Alt-$c> [list savearchiveexp]}
4016	$expgui(fm).file.menu add command -label "Save As" \
4017	-command "SaveAsFile"
4018	$expgui(fm).file.menu add command -label "Reread .EXP file" \
4019	-command {rereadexp $expgui(expfile)}
4020
4021	#---- help menu button
4022	menubutton $expgui(fm).help -text Help -menu $expgui(fm).help.menu
4023	menu $expgui(fm).help.menu
4024	$expgui(fm).help.menu add command -command showhelp -underline 0 \
4025	-label "Help Summary"
4026	$expgui(fm).help.menu add command -command MakeWWWHelp \
4027	-label "Help on current pane"
4028	$expgui(fm).help.menu add command -command "MakeWWWHelp menu" \
4029	-label "Help on menu"
4030	foreach c {h H} {bind . <Alt-$c> [list showhelp]}
4031	# define help actions
4032	bind . <Key-F1> MakeWWWHelp
4033	$expgui(fm).help.menu add command -label "About..." -command About
4034	$expgui(fm).help.menu add command -label "Cite..." -command Cite
4035
4036	#---- options menu button
4037	menubutton $expgui(fm).option -text Options \
4038	-menu $expgui(fm).option.menu
4039	menu $expgui(fm).option.menu
4040
4041	if {$expgui(shell)} {
4042	$expgui(fm).option.menu add checkbutton -label "Archive EXP" \
4043	-variable expgui(archive)
4044	$expgui(fm).option.menu add checkbutton -label "Use DISAGL window" \
4045	-variable expgui(disaglSeparateBox)
4046	$expgui(fm).option.menu add checkbutton -label "Autoload EXP" \
4047	-variable expgui(autoexpload)
4048	$expgui(fm).option.menu add checkbutton -label "Iconify during GSAS" \
4049	-variable expgui(autoiconify)
4050	if {$tcl_platform(platform) == "windows" && \
4051	$tcl_platform(os) == "Windows 95"} {
4052	$expgui(fm).option.menu add checkbutton -label "Autostart GRWND" \
4053	-variable expgui(autoGRWND)
4054	}
4055	}
4056	$expgui(fm).option.menu add cascade -menu $expgui(fm).option.menu.asort \
4057	-label "Sort atoms by"
4058
4059	set expgui(asorttype) number
4060	menu $expgui(fm).option.menu.asort
4061	foreach opt {number type mult x y z occupancy} {
4062	$expgui(fm).option.menu.asort add radiobutton -command {DisplayAllAtoms $expgui(curPhase)}\
4063	-label $opt -value $opt -variable expgui(asorttype)
4064	}
4065
4066	$expgui(fm).option.menu add cascade -menu $expgui(fm).option.menu.hsort \
4067	-label "Sort histograms by"
4068
4069	set expgui(hsorttype) number
4070	menu $expgui(fm).option.menu.hsort
4071	$expgui(fm).option.menu.hsort add radiobutton -command sethistlist \
4072	-label number -value number -variable expgui(hsorttype)
4073	$expgui(fm).option.menu.hsort add radiobutton -command sethistlist \
4074	-label "Histogram type" -value type -variable expgui(hsorttype)
4075	$expgui(fm).option.menu.hsort add radiobutton -command sethistlist \
4076	-label "Bank #" -value bank -variable expgui(hsorttype)
4077	$expgui(fm).option.menu.hsort add radiobutton -command sethistlist \
4078	-label "Angle/Wavelength" -value angle -variable expgui(hsorttype)
4079
4080	#---- Global mode menu button
4081	$expgui(fm).option.menu add cascade -menu $expgui(fm).option.menu.editmode \
4082	-label "Multiple hist. selection"
4083	menu $expgui(fm).option.menu.editmode
4084	$expgui(fm).option.menu.editmode add radiobutton -label "Off" \
4085	-variable expgui(globalmode) -value 0 \
4086	-command sethistlist
4087	$expgui(fm).option.menu.editmode add radiobutton -label "All" \
4088	-variable expgui(globalmode) -value 6 \
4089	-command sethistlist
4090	$expgui(fm).option.menu.editmode add radiobutton -label "TOF" \
4091	-variable expgui(globalmode) -value 1 \
4092	-command sethistlist
4093	$expgui(fm).option.menu.editmode add radiobutton -label "CW Neutron" \
4094	-variable expgui(globalmode) -value 2 \
4095	-command sethistlist
4096	$expgui(fm).option.menu.editmode add radiobutton -label "Alpha12 Xray" \
4097	-variable expgui(globalmode) -value 3 \
4098	-command sethistlist
4099	$expgui(fm).option.menu.editmode add radiobutton -label "Monochromatic Xray" \
4100	-variable expgui(globalmode) -value 4 \
4101	-command sethistlist
4102	$expgui(fm).option.menu.editmode add radiobutton -label "Energy Disp Xray" \
4103	-variable expgui(globalmode) -value 5 \
4104	-command sethistlist
4105	$expgui(fm).option.menu.editmode add separator
4106	$expgui(fm).option.menu.editmode add checkbutton \
4107	-label "Group phases together" \
4108	-variable expgui(globalphasemode) \
4109	-command sethistlist
4110
4111	set expgui(globalmode) 0
4112	set expgui(globalphasemode) 1
4113
4114	if {$tcl_platform(platform) == "unix"} {
4115	$expgui(fm).option.menu add checkbutton -label "Override backspace" \
4116	-variable env(GSASBACKSPACE)
4117	}
4118
4119	$expgui(fm).option.menu add cascade -menu $expgui(fm).option.menu.font \
4120	-label "Screen font"
4121	menu $expgui(fm).option.menu.font
4122	foreach f {10 11 12 13 14 16 18 20 22} {
4123	$expgui(fm).option.menu.font add radiobutton \
4124	-command {SetTkDefaultOptions $expgui(font); ResizeFont .; ResizeNotebook} \
4125	-label $f -value $f -variable expgui(font) -font "Helvetica -$f"
4126	}
4127
4128	$expgui(fm).option.menu add checkbutton -label "Show EXPTOOL output" \
4129	-variable expgui(showexptool)
4130	$expgui(fm).option.menu add command -label "Save Options" \
4131	-command "SaveOptions"
4132
4133	pack $expgui(fm).file $expgui(fm).option -side left -in $expgui(fm)
4134
4135	if {$expgui(shell)} {
4136	foreach menu $expgui(menunames) {
4137	set m [string tolower $menu]
4138	pack [menubutton $expgui(fm).$m -text $menu \
4139	-menu $expgui(fm).$m.menu] -side left
4140	menu $expgui(fm).$m.menu
4141	}
4142	}
4143	pack $expgui(fm).help -side right -in $expgui(fm)
4144
4145	if {$expgui(shell)} {
4146	# add an export command to the last menu that gets filled in later
4147	$expgui(fm).$m.menu add cascade -label "Coord Export" \
4148	-menu $expgui(fm).$m.menu.coordexp
4149	menu $expgui(fm).$m.menu.coordexp \
4150	-postcommand "BuildCoordExpMenu $expgui(fm).$m.menu.coordexp"
4151	$expgui(fm).$m.menu.coordexp add command -label "Building menu" \
4152	-state disabled
4153	$expgui(fm).$m.menu.coordexp add command -label "Please wait..." \
4154	-state disabled
4155
4156	$expgui(fm).$m.menu add cascade -label "CIF Export" \
4157	-menu $expgui(fm).$m.menu.cifexp
4158	menu $expgui(fm).$m.menu.cifexp
4159	$expgui(fm).$m.menu.cifexp add command -label gsas2cif \
4160	-command "runGSASwEXP gsas2cif"
4161	$expgui(fm).$m.menu.cifexp add command -label FillTemplate \
4162	-command "exec $wishshell [file join $expgui(scriptdir) fillcif.tcl] \[file root \[file tail \$expgui(expfile)]]"
4163	$expgui(fm).$m.menu.cifexp add command -label CIFselect \
4164	-command {
4165	if {[info procs CIFselect] == ""} {
4166	source [file join $expgui(scriptdir) cifselect.tcl]
4167	}
4168	CIFselect $expgui(expfile)
4169	}
4170	# add the commands in expgui_menulist
4171	foreach menu [array names expgui_menulist ] {
4172	foreach cmd $expgui_menulist($menu) {
4173	set action {}
4174	set opt {}
4175	catch {set action [lindex $expgui_cmdlist($cmd) 0]}
4176	catch {set opt [lindex $expgui_cmdlist($cmd) 2]}
4177	if {$expgui(debug) && $action == ""} {puts "blank command for $cmd"}
4178	if {$action != "" && $action != "-"} {
4179	eval $expgui(fm).$menu.menu add command \
4180	-label $cmd $opt -command [list [subst $action]]
4181	if {[lindex $opt 0] == "-underline"} {
4182	catch {
4183	set num [lindex $opt 1]
4184	set key [string range $cmd $num $num]
4185	bind . <Alt-[string tolower $key]> [subst $action]
4186	bind . <Alt-[string toupper $key]> [subst $action]
4187	}
4188	}
4189	}
4190	}
4191	}
4192	}
4193	# setup command help
4194	foreach cmd [array names expgui_cmdlist] {
4195	set help {}
4196	catch {set help [lindex $expgui_cmdlist($cmd) 1]}
4197	if {$help == ""} {
4198	if {$expgui(debug)} {puts "no help for $cmd"}
4199	} else {
4200	# remove
4201	regsub -all \x09 $help " " help
4202	# preserve blank lines
4203	regsub -all \x0A\x0A $help "AAA1234567890AAA" help
4204	regsub -all \x0A $help " " help
4205	regsub -all "AAA1234567890AAA" $help \x0A\x0A help
4206	regsub -all " +" $help " " help
4207	set expgui_helplist($cmd) [string trim $help]
4208	}
4209	}
4210	if {$expgui(shell)} {
4211	# set up button bar
4212	foreach cmd $expgui(buttonlist) {
4213	set action {}
4214	catch {set action [lindex $expgui_cmdlist($cmd) 0]}
4215	if {$expgui(debug) && $action == ""} {puts "blank command for $cmd"}
4216	if {$action != ""} {
4217	pack [eval button .bar.$cmd -bg beige -activebackground yellow \
4218	-padx 2m -pady 0 \
4219	-text $cmd -command [list [subst $action]]] -side left
4220	}
4221	}
4222	}
4223
4224	$expgui(fm).file.menu add command -label "Exit" -underline 1 -command catchQuit
4225	foreach c {X x} {bind . <Alt-$c> [list catchQuit]}
4226	#^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ END OF MENU DEFINITION ^^^^^^^^^^^^^^^^^^^
4227
4228	# make the phase pane -- this must be done before setphases
4229	# can be called (in loadexp)
4230	MakePhasePane
4231	# and the rest of the windows w/o BWidget
4232	if {!$expgui(haveBW)} {
4233	MakeHistPane
4234	MakeScalingPane
4235	MakeProfilePane
4236	}
4237
4238	# handle indirect exits
4239	wm protocol . WM_DELETE_WINDOW catchQuit
4240	bind . <Control-c> catchQuit
4241
4242	set expgui(pagenow) ""
4243	set expgui(curhist) {}
4244	set expgui(selectedatomlist) {}
4245
4246	loadexp $expgui(expfile)
4247
4248	# reset the phase selection
4249	set expgui(curPhase) {}
4250	# select the first histogram in the list by default (if there are any)
4251	if {[llength $expmap(histlistboxcontents)] > 0} {
4252	set expgui(curhist) 0
4253	} else {
4254	set expgui(curhist) {}
4255	}
4256
4257	# execute any local commands for final initialization
4258	eval $expgui(initstring)
4259
4260	# resize the notebook to fit all the tabs and the largest page
4261	ResizeNotebook
4262	if {$expgui(resize)} {
4263	# this appears to be needed by OSX
4264	update
4265	wm geom . [winfo reqwidth .]x[winfo reqheight .]
4266	# center the EXPGUI window
4267	wm withdraw .
4268	set x [expr [winfo screenwidth .]/2 - [winfo reqwidth .]/2 ]
4269	set y [expr [winfo screenheight .]/2 - [winfo reqheight .]/2]
4270	wm geom . +$x+$y
4271	wm deiconify .
4272	}
4273
4274	RaisePage lsFrame
4275	if {[CountHistory] > 200} {
4276	DeleteHistoryRecords "This .EXP file has [CountHistory] history records\nErasing most will speed EXPGUI"
4277	}

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