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source: trunk/expgui @ 557

Last change on this file since 557 was 557, checked in by toby, 13 years ago
# on 2002/01/25 21:26:41, toby did: Add absorption correction to histogram pane move damping on histogram pane, to save space bug fix: global ref. w/alpha1,2 the ratio param were in wrong spot
Property rcs:author set to `toby` Property rcs:date set to `2002/01/25 21:26:41` Property rcs:lines set to `+206 -12` Property rcs:rev set to `1.55` Property rcs:state set to `Exp` Property svn:keywords set to `Author Date Revision Id`
File size: 139.4 KB

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1	#!/usr/local/bin/wish
2	# $Id: expgui 557 2009-12-04 23:08:10Z toby $
3	set expgui(Revision) {$Revision: 557 $ $Date: 2009-12-04 23:08:10 +0000 (Fri, 04 Dec 2009) $}
4
5	# to do:
6	#
7	# need to change heading and button label depending on where getExpFileName
8	# is called from?
9	#
10	# global background editing & profile work differently: should both
11	# start out blank with a "load from option"?
12	#
13	# idea:
14	# a scroll list for all histogram refinement flags ; click on takes you to the
15	# appropriate menu.
16	#
17	# idea:
18	# change cell parameters to labels and have a edit cell button
19	# that enforces metric symmetry
20	#
21	# to allow "global" access on phase page
22	# change buttons from radio to multiple
23	# -- or display all 9 cell flag/damps and all atoms
24	# make editMultipleRecords work with multiple phases, also cell flag/damp
25	# blank cell entries
26	# add phase to atom number in listing
27	# DisplayAllAtoms needs to loop over phases
28	#
29	# idea: load more than one bank from a multi-bank .RAW file
30	#
31	if {$tcl_version < 8.0} {
32	tk_dialog .expFileErrorMsg "Version Error" \
33	"EXPGUI requires Tcl/Tk version 8.0 or higher" error 0 "Exit"
34	exit
35	}
36
37	# the shell variable tells expgui to act as a shell for GSAS
38	# as well as edit the EXP file. In no-shell mode, it can
39	# only be used to edit the .EXP file as a callable program
40	set expgui(shell) 1
41	catch {if $env(EXPGUI_NOSHELL) {set expgui(shell) 0}}
42
43	if {$argv != ""} {
44	if {[string match noshell [string tolower $argv]]} {
45	#puts noshell
46	set expgui(shell) 0
47	set expgui(expfile) [lindex $argv 1]
48	} else {
49	set expgui(expfile) [lindex $argv 0]
50	}
51	if {[string toupper [file extension $expgui(expfile)]] != ".EXP"} {
52	append expgui(expfile) ".EXP"
53	}
54	} else {
55	set expgui(expfile) {}
56	}
57
58	set expgui(curhist) {}
59	set expmap(powderlist) {}
60	set expgui(bkgcolor1) #fdf
61
62	set expgui(debug) 0
63	catch {if $env(DEBUG) {set expgui(debug) 1}}
64	#set expgui(debug) 1
65
66	# location for web pages, if not found locally
67	set expgui(website) www.ncnr.nist.gov/xtal/software/expgui
68	# default for archive mode = on
69	set expgui(archive) 1
70	# default for autoexec load = off
71	set expgui(autoexpload) 0
72	# by default expgui is iconified while GENLES, etc runs
73	set expgui(autoiconify) 1
74	# default for show EXPTOOL output = off
75	set expgui(showexptool) 0
76	# save the name of the wish executable
77	set wishshell [info nameofexecutable]
78	# misc constants
79	set txtvw(font) "Courier"
80	set expgui(font) 14
81	set liveplot(hst) 1
82	set liveplot(legend) 1
83	set expgui(filesort) 1
84	set expgui(initstring) {}
85	# use a separate window for DISAGL (default)
86	set expgui(disaglSeparateBox) 1
87	set expgui(DefaultPeakType) 0
88	# default: keep current atoms when replacing a phase
89	set expgui(DeleteAllAtoms) 0
90	#=============================================================================
91	#----------------------------------------------------------------
92	# where are we?
93	set expgui(script) [info script]
94	# translate links -- go six levels deep
95	foreach i {1 2 3 4 5 6} {
96	if {[file type $expgui(script)] == "link"} {
97	set link [file readlink $expgui(script)]
98	if { [file pathtype $link] == "absolute" } {
99	set expgui(script) $link
100	} {
101	set expgui(script) [file dirname $expgui(script)]/$link
102	}
103	} else {
104	break
105	}
106	}
107	# fixup relative paths
108	if {[file pathtype $expgui(script)] == "relative"} {
109	set expgui(script) [file join [pwd] $expgui(script)]
110	}
111	set expgui(scriptdir) [file dirname $expgui(script) ]
112	set expgui(gsasdir) [file dirname $expgui(scriptdir)]
113	set expgui(gsasexe) [file join $expgui(gsasdir) exe]
114	set expgui(docdir) [file join $expgui(scriptdir) doc]
115	#----------------------------------------------------------------
116	lappend auto_path $expgui(scriptdir)
117	set expgui(havetix) 0
118	set expgui(haveBW) 1
119	# for debugging non-BWidget version set environment variable NOBWIDGET
120	catch {if $env(NOBWIDGET) {set expgui(haveBW) 0}}
121	if $expgui(haveBW) {
122	if [catch {package require BWidget}] {set expgui(haveBW) 0}
123	}
124	# get the notebook widget if not using BWidgets
125	if {!$expgui(haveBW)} {source [file join $expgui(scriptdir) notebook.tcl]}
126	#----------------------------------------------------------------
127	source [file join $expgui(scriptdir) opts.tcl]
128	# fetch EXP file processing routines
129	source [file join $expgui(scriptdir) readexp.tcl]
130	# commands for running GSAS programs
131	source [file join $expgui(scriptdir) gsascmds.tcl]
132	# contents of GSAS menus
133	source [file join $expgui(scriptdir) gsasmenu.tcl]
134	# commands for adding phases, histograms & atoms
135	source [file join $expgui(scriptdir) addcmds.tcl]
136	# commands for preferred orientation
137	source [file join $expgui(scriptdir) orient.tcl]
138	# setting data range/excluded regions
139	source [file join $expgui(scriptdir) exclinit.tcl]
140	#---------------------------------------------------------------------------
141	# override options with locally defined values
142	if [file exists [file join $expgui(scriptdir) localconfig]] {
143	source [file join $expgui(scriptdir) localconfig]
144	}
145	if [file exists [file join ~ .gsas_config]] {
146	source [file join ~ .gsas_config]
147	}
148	SetTkDefaultOptions $expgui(font)
149	#---------------------------------------------------------------------------
150	# platform-specific code
151	if {$tcl_platform(platform) == "windows" \
152	&& $tcl_platform(os) == "Windows 95"} {
153	if [catch {package require winexec}] {
154	MyMessageBox -parent . -title "WINEXEC Error" \
155	-message "Error -- Unable to load the WINEXEC package. This is needed in Win95 machines" \
156	-icon error -type Quit -default quit \
157	-helplink "expgui_Win_readme.html Winexec"
158	destroy .
159	}
160	}
161	if {$tcl_platform(platform) == "windows"} {
162	# check the path -- can DOS use it?
163	if {[string first {\\} $expgui(script) ] != -1} {
164	MyMessageBox -parent . -title "Invalid Path" \
165	-message {Error -- You cannot run EXPGUI/GSAS from a network drive unless it is mapped to a "drive" (like F:). Use "Map network drive" to access this directory} \
166	-icon error -type {"Limp Ahead"} -default "limp ahead" \
167	-helplink "expgui_Win_readme.html NetPath"
168	}
169	#
170	set expgui(exptool) [file join $expgui(gsasexe) exptool.exe]
171	} else {
172	set expgui(exptool) [file join $expgui(gsasexe) exptool]
173	if [catch {set env(GSASBACKSPACE)}] {set env(GSASBACKSPACE) 1}
174	}
175	# do we have a PGPLOT fonts file?
176	# if it is in the "wrong" place/name -- make it "right"
177	if {![file exists [file join $expgui(gsasdir) pgl grfont.dat]] && \
178	[file exists [file join $expgui(gsasdir) fonts grfont.dat]]} {
179	catch {file mkdir [file join $expgui(gsasdir) pgl]}
180	file copy [file join $expgui(gsasdir) fonts grfont.dat] \
181	[file join $expgui(gsasdir) pgl grfont.dat]
182	}
183	# do we have a PGPLOT fonts file?
184	if {![file exists [file join $expgui(gsasdir) pgl grfont.dat]] && \
185	[file exists [file join $expgui(gsasdir) fonts pgfont.dat]]} {
186	catch {file mkdir [file join $expgui(gsasdir) pgl]}
187	file copy [file join $expgui(gsasdir) fonts pgfont.dat] \
188	[file join $expgui(gsasdir) pgl grfont.dat]
189	}
190	# do we have a PGPLOT fonts file?
191	if {![file exists [file join $expgui(gsasdir) pgl grfont.dat]] && \
192	[file exists [file join $expgui(gsasdir) pgl pgfont.dat]]} {
193	file copy [file join $expgui(gsasdir) pgl pgfont.dat] \
194	[file join $expgui(gsasdir) pgl grfont.dat]
195	}
196	if ![file exists [file join $expgui(gsasdir) pgl grfont.dat]] {
197	MyMessageBox -parent . -title "PGPLOT Error" \
198	-message "Warning -- Unable to find file GRFONT.DAT in [file join $expgui(gsasdir) pgl]. GSAS graphics will not work. Is GSAS correctly installed?" \
199	-icon warning -type {"Limp Ahead"} -default "Limp Ahead" \
200	-helplink "expguierr.html NoPGPLOT"
201	}
202	#---------------------------------------------------------------------------
203	if {$expgui(expfile) != ""} {
204	if ![file exists $expgui(expfile)] {
205	update
206	set ans [
207	MyMessageBox -parent . -title "File Open Error" \
208	-message "File [file tail $expgui(expfile)] does not exist in [file dirname $expgui(expfile)]. OK to create?" \
209	-icon question -type {"Select other" "Create"} -default "select other" \
210	-helplink "expguierr.html OpenErr"
211	]
212	if {[string tolower $ans] != "create"} {set expgui(expfile) {}}
213	}
214	}
215	if {$expgui(expfile) == ""} {
216	# center the parent window because the getExpFileName window
217	# will be centered above it.
218	wm withdraw .
219	set x [expr [winfo screenwidth .]/2 - [winfo reqwidth .]/2 ]
220	set y [expr [winfo screenheight .]/2 - [winfo reqheight .]/2]
221	wm geom . +$x+$y
222	wm deiconify .
223	# windows needed this update before when using tk_getOpenFile.
224	# I am not sure it is still needed.
225	update
226	#
227	set expgui(expfile) [getExpFileName old]
228	}
229	if {$expgui(expfile) == ""} exit
230	# you've been warned this .EXP does not exist!
231	if ![file exists $expgui(expfile)] {
232	# create an "empty" exp file
233	createexp $expgui(expfile) \
234	[getstring "title for experiment $expgui(expfile)" 60 0]
235	}
236	catch {cd [string trim [file dirname $expgui(expfile)]]}
237
238	#
239	# >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
240	# <<<<<<<<<< BEGINNING OF MAIN: GLOBAL AREA FOR DATA EXTRACTION >>>>>>>>>>>
241	# >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
242	# load exp file and set up dialogs
243	proc loadexp {expfile} {
244	global expgui expmap entryvar entrycmd tcl_platform
245	# is this a compressed archive file?
246	if {[string match {*.O[0-9A-F][0-9A-F]} $expfile]} {
247	set expgui(expfile) {}
248	set expnam [file rootname $expfile]
249	set ans [MyMessageBox -parent . -title "Load Archived File" \
250	-message "Loading archived version of $expnam. Do you want to continue using the same experiment name or work with the archived version under a new name?" \
251	-icon question -type "{Use New Name} {Continue with current}" \
252	-default {Use New Name} \
253	-helplink "expguierr.html LoadArchived"
254	]
255	# archive the current .EXP file
256	if {$ans != "use new name" && [file exists $expfile]} {
257	# get the last archived version
258	set lastf [lindex [lsort [glob -nocomplain $expnam.{O\[0-9A-F\]\[0-9A-F\]}]] end]
259	if {$lastf == ""} {
260	set num 01
261	} else {
262	regexp {.*\.O([0-9A-F][0-9A-F])$} $lastf a num
263	scan $num %x num
264	if {$num >= 255} {
265	set num FF
266	} else {
267	set num [string toupper [format %.2x [incr num]]]
268	}
269	}
270	catch {
271	set newfile $expnam.O$num
272	file rename -force $expnam.EXP $newfile
273	set fp [open $expnam.LST a+]
274	puts $fp "\n----------------------------------------------"
275	puts $fp " Regressing to archive file [file tail $expfile]"
276	puts $fp " but first archiving [file tail $expnam.EXP] as [file tail $newfile]"
277	puts $fp "----------------------------------------------\n"
278	close $fp
279	}
280	}
281	file copy -force $expfile $expnam.EXP
282	set fmt [expload $expfile]
283	# if the file was not in the correct format, force a rewrite before use
284	if {$fmt < 0} {
285	# read error
286	return
287	} elseif {$fmt == 1} {
288	set expgui(changed) 0
289	} else {
290	set expgui(changed) 1
291	}
292	set expfile $expnam.EXP
293	if {$ans == "use new name"} {
294	SaveAsFile
295	set expfile $expgui(expfile)
296	}
297	} else {
298	set exploadtime [time {set fmt [expload $expfile]}]
299	if $expgui(debug) {puts "expload $exploadtime"}
300	# if the file was not in the correct format, force a rewrite before use
301	if {$fmt < 0} {
302	# read error
303	return
304	} elseif {$fmt == 1} {
305	set expgui(changed) 0
306	} else {
307	set expgui(changed) 1
308	}
309	}
310	# force exp files to be upper case, force save if name changes
311	set filetail [file tail $expfile]
312	set filetailcaps [string toupper $filetail]
313	if {$tcl_platform(platform) == "unix" && $filetail != $filetailcaps} {
314	set expgui(changed) 1
315	}
316	if {[file dirname $expfile] == "."} {
317	set expgui(expfile) $filetailcaps
318	} else {
319	set expgui(expfile) [file join \
320	[file dirname $expfile] $filetailcaps]
321	}
322
323	mapexp
324	set expgui(expModifiedLast) 0
325	catch {
326	set expgui(expModifiedLast) [file mtime $expgui(expfile)]
327	}
328	set expgui(last_History) [string range [string trim [lindex [exphistory last] 1]] 0 50 ]
329	# set the window/icon title
330	wm title . "EXPGUI $expfile"
331	set expgui(titleunchanged) 1
332	wm iconname . [file tail $expfile]
333
334	# reset the phase buttons
335	set expgui(curPhase) ""
336	# set the number of phases on the phase page
337	setphases
338
339	# disable the "global options" that don't make sense based on
340	# which histograms present
341	foreach num {1 2 3 4 5} {
342	set flag($num) 0
343	}
344	# save a list of the allowed modes, too
345	set expgui(AllowedHistSelectModes) {0 6}
346	foreach h $expmap(powderlist) {
347	if {[string range $expmap(htype_$h) 2 2] == "T"} {set flag(1) 1}
348	if {[string range $expmap(htype_$h) 1 2] == "NC"} {set flag(2) 1}
349	if {[string range $expmap(htype_$h) 1 2] == "XC" && \
350	[histinfo $h lam2] != 0.0} {set flag(3) 1}
351	if {[string range $expmap(htype_$h) 1 2] == "XC" && \
352	[histinfo $h lam2] == 0.0} {set flag(4) 1}
353	if {[string range $expmap(htype_$h) 1 2] == "XE"} {set flag(5) 1}
354	}
355	foreach num {1 2 3 4 5} \
356	lbl {TOF "CW Neutron" "Alpha12 Xray" "Monochromatic Xray" \
357	"Energy Disp Xray"} {
358	if $flag($num) {
359	$expgui(fm).option.menu.editmode entryconfigure $lbl -state normal
360	lappend expgui(AllowedHistSelectModes) $num
361	} else {
362	$expgui(fm).option.menu.editmode entryconfigure $lbl -state disabled
363	}
364	}
365	# disable traces on entryvar until we are ready
366	set entrycmd(trace) 0
367	trace vdelete entryvar w entvartrace
368
369	# propogate changes on the least squares page
370	set entryvar(cycles) [expinfo cycles]
371	set entrycmd(cycles) "expinfo cycles"
372	# set expgui(globalmode) 0
373	set expgui(printopt) "Print Options ([expinfo print])"
374	set entryvar(title) [expinfo title]
375	global printopts
376	foreach num [array names printopts] {
377	set entrycmd(printopt$num) "printsetting $num"
378	set entryvar(printopt$num) [printsetting $num]
379	}
380	# enable traces on entryvar
381	set entrycmd(trace) 1
382	trace variable entryvar w entvartrace
383
384	# set fo extraction on LS page
385	SetupExtractHist
386	# set convergence criterion
387	InitLSvars
388
389	# update the histogram list & update the page
390	sethistlist
391
392	# start checking for external changes
393	afterawhile
394	}
395
396	# called to reread the .EXP file
397	proc rereadexp {expfile} {
398	global expgui
399	if $expgui(changed) {
400	set decision [tk_dialog .instrSaveData {Save .EXP changes} \
401	{You have made changes to the Experiment. Rereading will cause the changes to be lost. Select an option:} \
402	{} 0 "Save and reread" "Reread without Save" "Cancel reread command"]
403	switch $decision {
404	0 { savearchiveexp }
405	1 { }
406	2 { return }
407	}
408	}
409	loadexp $expgui(expfile)
410	}
411
412	proc SaveAsFile {} {
413	global expgui
414	set newexpfile [getExpFileName new]
415	if {$newexpfile == ""} return
416	expwrite $newexpfile
417	set expgui(expfile) $newexpfile
418	catch {cd [string trim [file dirname $expgui(expfile)]]}
419	set expgui(changed) 0
420	set expgui(expModifiedLast) [file mtime $expgui(expfile)]
421	set expgui(last_History) [string range [string trim [lindex [exphistory last] 1]] 0 50 ]
422	# set the window/icon title
423	wm title . $expgui(expfile)
424	set expgui(titleunchanged) 1
425	wm iconname . [file tail $expgui(expfile)]
426	# set convergence criterion
427	InitLSvars
428	}
429
430	# called to read a different .EXP file
431	proc readnewexp {} {
432	global expgui expmap
433	if $expgui(changed) {
434	set decision [tk_dialog .instrSaveData {Save .EXP changes} \
435	{You have made changes to the Experiment. Reading a different file without first saving will cause the changes to be lost. Select an option:} \
436	{} 0 "Save and read" "Read without Save" "Cancel read command"]
437	switch $decision {
438	0 { savearchiveexp }
439	1 { }
440	2 { return }
441	}
442	}
443	set newexpfile [getExpFileName old]
444	if {$newexpfile == ""} return
445
446	# switch to the 1st page
447	RaisePage lsFrame
448
449	if ![file exists $newexpfile] {
450	# you've been warned this .EXP does not exist!
451	# create an "empty" exp file
452	createexp $newexpfile \
453	[getstring "title for experiment $newexpfile" 60 0]
454	}
455	set expgui(expfile) $newexpfile
456	catch {cd [string trim [file dirname $expgui(expfile)]]}
457	set expgui(globalmode) 0
458	loadexp $expgui(expfile)
459
460	# reset the phase selection
461	set expgui(curPhase) {}
462
463	# select the first histogram in the list by default (if there are any)
464	if {[llength $expmap(histlistboxcontents)] > 0} {
465	set expgui(curhist) 0
466	} else {
467	set expgui(curhist) {}
468	}
469	if {[CountHistory] > 100} {
470	DeleteHistoryRecords "This .EXP file has [CountHistory] history records\nErasing most will speed EXPGUI"
471	}
472	}
473
474	#------------- set up data read/write layer ----------------------
475	# trace routine on entryvar
476	proc entvartrace {array elem action} {
477	global expgui entrycmd entryvar entrybox
478	if !$entrycmd(trace) return
479
480	catch {
481	if {$entrycmd($elem) == ""} return
482	incr expgui(changed)
483	if $expgui(debug) {puts "$entrycmd($elem) set $entryvar($elem) "}
484	if {$entrycmd($elem) == ""} return
485	if [catch {
486	set result [eval $entrycmd($elem) set [list $entryvar($elem)]]
487	if {!$result} {
488	if $expgui(debug) {puts "error with $entrycmd($elem)"}
489	catch {$entrybox($elem) config -fg red}
490	} else {
491	catch {$entrybox($elem) config -fg black}
492	}
493	if {[string match "*atominfo" [lindex $entrycmd($elem) 0]]} {
494	after idle "UpdateAtomLine \
495	[list [lindex $entrycmd($elem) 2]] \
496	[lindex $entrycmd($elem) 1]"
497	}
498	} errmsg] {error $errmsg}
499	}
500	}
501
502	# disable traces on entryvar until we are ready
503	set entrycmd(trace) 0
504	trace variable entryvar w entvartrace
505
506	#
507	#
508	#
509	##############################################################################
510	##### #####################################################
511	##### PROCEDURES SECTION #####################################################
512	##### #####################################################
513	##############################################################################
514
515	# save some of the global options in ~/.gsas_config
516	proc SaveOptions {} {
517	global expgui env tcl_platform graph peakinfo
518	set fp [open [file join ~ .gsas_config] a]
519	foreach item {archive asorttype hsorttype filesort disaglSeparateBox \
520	font autoexpload autoiconify autotick} {
521	puts $fp "set expgui($item) $expgui($item)"
522	}
523	if {$tcl_platform(platform) != "windows"} {
524	puts $fp "set env(GSASBACKSPACE) $env(GSASBACKSPACE)"
525	}
526	foreach v {printout legend outname outcmd autoraise color_excl \
527	color_obs color_calc} {
528	puts $fp "set graph($v) $graph($v)"
529	}
530	foreach v {obssym obssize exclsym exclsize} {
531	puts $fp "set peakinfo($v) $peakinfo($v)"
532	}
533	close $fp
534	}
535
536	proc About { } {
537	global expgui expmap
538	tk_dialog .about {About...} \
539	"EXPGUI\n\
540	Jonathan Wasserman and Brian Toby\n\
541	NIST Center for Neutron Research\n\n\
542	2000, Not subject to copyright\n\n\
543	Revision [lindex $expgui(Revision) 1] (readexp.tcl [lindex $expmap(Revision) 1])\n\n\
544	Cite: B. H. Toby, EXPGUI, a graphical\n\
545	user interface for GSAS, J. Appl. Cryst.\n\
546	34, 210-21 (2001).
547	\n\n\
548	Generalized Structure Analysis System\n(GSAS)\n\
549	A. C. Larson and\n R. B. Von Dreele,\n LANSCE, Los Alamos\n\n\
550	" \
551	info 0 OK
552	}
553	proc Cite { } {
554	global expgui expmap
555	tk_dialog .about {Citations...} \
556	"If you use EXPGUI, please cite\n\n\
557	B.H. Toby, EXPGUI, a graphical\n\
558	user interface for GSAS, J. Appl. Cryst.\n\
559	34, 210-21 (2001).\n\n\
560	as well as\n\n\
561	A.C. Larson and R.B. Von Dreele,\n\
562	\"General Structure Analysis System (GSAS)\",\n\
563	Los Alamos National Laboratory Report\n\
564	LAUR 86-748 (2000)." \
565	info 0 OK
566	}
567
568	# this proc gets called when the export coordinate button is pressed
569	# it loads export
570	proc BuildCoordExpMenu {menu} {
571	global expgui_cmdlist expgui
572	# do this only once
573	$menu config -postcommand {}
574	$menu delete 1 end
575	# add the cif export routine
576	set cmd gsas2cif
577	set action {}
578	catch {set action [lindex $expgui_cmdlist($cmd) 0]}
579	if {$action != "" && $action != "-"} {
580	$menu add command -label $cmd -command [subst $action]
581	}
582	# get a list of files to read
583	set filelist [glob -nocomplain [file join $expgui(scriptdir) export_*.tcl]]
584	foreach file $filelist {
585	source $file
586	$menu add command -label $label -command $action
587	}
588	}
589
590	# utility export routines for the export_*.tcl files:
591	# make a box for export
592	proc MakeExportBox {win title webref} {
593	global expmap expgui
594	catch {destroy $win}
595	toplevel $win
596	wm title $win "Export coordinates"
597	if {$webref != ""} {
598	bind $win <Key-F1> $webref
599	}
600	pack [label $win.lbl -text $title] -side top -anchor center
601	pack [frame $win.ps] -side top -anchor w
602	pack [label $win.ps.lbl -text "Select phase: "] -side left
603	foreach num $expmap(phaselist) {
604	pack [button $win.ps.$num -text $num \
605	-command "SetExportPhase $num $win"] -side left
606	}
607	# leave a place for format-specific items
608	pack [frame $win.special] -side top
609	pack [frame $win.but] -side top -fill x -expand yes
610	pack [button $win.but.1 -text Write -command "destroy $win"] -side left
611	SetExportPhase [lindex $expmap(phaselist) 0] $win
612	pack [button $win.but.2 -text Quit \
613	-command "set expgui(export_phase) 0;destroy $win"] -side left
614	pack [button $win.but.help -text Help -bg yellow \
615	-command "MakeWWWHelp expgui.html ExportMSI"] \
616	-side right
617	}
618
619	# set the phase in response to the button
620	proc SetExportPhase {num win} {
621	global expmap expgui
622	foreach n $expmap(phaselist) {
623	if {$n == $num} {
624	$win.ps.$n config -relief sunken;
625	set expgui(export_phase) $num
626	} else {
627	$win.ps.$n config -relief raised
628	}
629	}
630	}
631
632	# wait until idle
633	proc afterawhile {} {
634	# cancel any other instances of this loop
635	after cancel afterawhile
636	after cancel whenidle
637	after cancel whenidle
638	after idle whenidle
639	}
640
641	# This is called every 2 seconds to check for changes to the .EXP file
642	proc whenidle {} {
643	global expgui tcl_platform
644	if $expgui(titleunchanged) {
645	if {$expgui(changed) != 0} {
646	wm title . "$expgui(expfile) (modified)"
647	set expgui(titleunchanged) 0
648	}
649	}
650	if {$expgui(expModifiedLast) == 0} {
651	after 2000 afterawhile
652	return
653	}
654	if {![file exists $expgui(expfile)]} {
655	after 2000 afterawhile
656	return
657	}
658	if {[file mtime $expgui(expfile)] != $expgui(expModifiedLast)} {
659	# we are "locked". Note that whenidle loop will be restarted later
660	if {$tcl_platform(platform) == "windows" && [file exists expgui.lck]} {
661	return
662	}
663	set ans [ReloadExpMsg [file tail $expgui(expfile)] $expgui(changed)]
664
665	if {$ans == 0} {
666	loadexp $expgui(expfile)
667	} elseif {$ans == 1} {
668	# reset the time to the next version
669	set expgui(expModifiedLast) [file mtime $expgui(expfile)]
670	} elseif {$ans == 2} {
671	SaveAsFile
672	}
673	}
674	after 2000 afterawhile
675	}
676
677	# place a message about changes over the main window
678	proc ReloadExpMsg {file changes} {
679	global expgui tcl_platform
680	set msg "File $file has been modified by another program"
681	if {$changes == 1} {
682	append msg " and you have made a change to this version.\n"
683	} elseif {$changes > 0} {
684	append msg " and you have made $changes changes to this version.\n"
685	} else {
686	append msg ".\n"
687	}
688	append msg "Do you want to use the newer (modified) version or continue with the older (previous) version of the file?"
689
690	set w .ask
691	catch {destroy $w}
692	toplevel $w -class Dialog
693	wm title $w "Reload?"
694	wm iconname $w "Reload?"
695	wm protocol $w WM_DELETE_WINDOW { }
696	wm transient $w .
697	bind $w <Key-F1> "MakeWWWHelp expguierr.html Overwrite"
698	pack [button $w.help -text Help -bg yellow \
699	-command "MakeWWWHelp expguierr.html Overwrite"] \
700	-side top -anchor e
701	frame $w.bot
702	pack $w.bot -side bottom
703	frame $w.top -class FixedFont
704	pack $w.top -side top -fill both -expand 1
705	label $w.top.msg -justify left \
706	-wraplength 5i -font {Times 18} \
707	-text $msg
708	if {$tcl_platform(platform) == "windows"} {
709	$w.top.msg config -font {Times 14}
710	}
711	pack $w.top.msg -side right -expand 1 -fill both -padx 3m -pady 3m
712	pack [button $w.bot.1 -text "Load new" \
713	-default active -command "set expgui(dialogbutton) 0" \
714	] -side left -expand 1 -padx 3m -pady 2m
715	pack [button $w.bot.2 -text "Continue with old" \
716	-command "set expgui(dialogbutton) 1"] \
717	-side left -expand 1 -padx 3m -pady 2m
718	if {$changes > 0} {
719	pack [button $w.bot.3 -text "Save edited version" \
720	-command "set expgui(dialogbutton) 2"] \
721	-side left -expand 1 -padx 3m -pady 2m
722	}
723	# Create a binding for <Return> on the dialog
724	bind $w <Return> "tkButtonInvoke $w.bot.1"
725	wm withdraw $w
726	update idletasks
727
728	# for windows put the box in the upper left, for
729	# unix center it over the parent (in unix it appears later)
730	#if {$tcl_platform(platform) == "windows"} {
731	#wm geom $w +0+0
732	#} else {
733
734	# for now, always center the message over the main window
735	# center the new window in the middle of the parent
736	set x [expr [winfo x .] + [winfo width .]/2 - \
737	[winfo reqwidth $w]/2 - [winfo vrootx .]]
738	set y [expr [winfo y .] + [winfo height .]/2 - \
739	[winfo reqheight $w]/2 - [winfo vrooty .]]
740	wm geom $w +$x+$y
741	#}
742	wm deiconify $w
743
744	# Grab the focus
745	set oldFocus [focus]
746	set oldGrab [grab current $w]
747	if {[string compare $oldGrab ""]} {
748	set grabStatus [grab status $oldGrab]
749	}
750	grab $w
751	focus $w.bot.1
752	# for windows rearrange window stacking
753	# -- Removed since this will normally happen after the GSAS program
754	# has finished
755	#if {$tcl_platform(platform) == "windows"} {
756	#lower .
757	#raise $w .
758	#}
759	update idletasks
760
761	tkwait variable expgui(dialogbutton)
762	catch {focus $oldFocus}
763	destroy $w
764	if {[string compare $oldGrab ""]} {
765	if {![string compare $grabStatus "global"]} {
766	grab -global $oldGrab
767	} else {
768	grab $oldGrab
769	}
770	}
771	# for windows rearrange window stacking
772	#if {$tcl_platform(platform) == "windows"} {
773	#raise .
774	#}
775	return $expgui(dialogbutton)
776	}
777
778	# -------- called to confirm before exiting
779	proc catchQuit {} {
780	if {[confirmBeforeSave] == "Continue"} {
781	destroy .
782	}
783	}
784	# save the .EXP file before exiting?
785	proc confirmBeforeSave {} {
786	global expgui
787	if !$expgui(changed) {
788	return "Continue"
789	}
790	set decision [tk_dialog .instrSaveData {Save .EXP changes} \
791	{You have made changes to the Experiment, but the changes are not saved. Select an option:} \
792	{} 0 "Save and Exit" "Exit without Save" "Cancel exit command"]
793	switch $decision {
794	0 { savearchiveexp; return "Continue" }
795	1 { return "Continue" }
796	2 { return "Cancel" }
797	}
798	}
799
800	# setup buttons for each phase on the phase page
801	proc setphases {} {
802	global expgui expmap
803	eval destroy [winfo children $expgui(phaseFrame).top.ps]
804	pack [label $expgui(phaseFrame).top.ps.0 -text Phase:] -side left
805	foreach num $expmap(phaselist) {
806	pack [button $expgui(phaseFrame).top.ps.$num -text $num \
807	-command "SelectOnePhase $num" -padx 1.5m] -side left
808	}
809	if {[file executable $expgui(exptool)] && \
810	[llength $expmap(phaselist)]} {
811	pack [button $expgui(phaseFrame).top.ps.10 \
812	-text "Replace" -command MakeReplacePhaseBox \
813	] -side left
814	}
815	}
816
817	# Procedure to respond to changes the phase.
818	# This loads the "phases" widgets with data corresponding to the selected phase.
819	proc SelectOnePhase {num} {
820	global entryvar entrycmd entrybox expmap expgui
821	# if no phase has been selected, select the first one
822	if {$num == ""} {set num [lindex $expmap(phaselist) 0]}
823
824	set crsPhase {}
825	$expgui(atomxform) config -text "Xform Atoms" -state disabled
826	foreach n $expmap(phaselist) type $expmap(phasetype) {
827	if {$n == $num} {
828	catch {$expgui(phaseFrame).top.ps.$num config -relief sunken}
829	set crsPhase $num
830	if {$type == 3} {
831	set expgui(phasetype) "Magnetic\nOnly"
832	} elseif {$type == 2} {
833	set expgui(phasetype) "Magnetic\n& Nuclear"
834	} elseif {$type == 4} {
835	set expgui(phasetype) "Macromolecular"
836	} else {
837	set expgui(phasetype) ""
838	}
839	} else {
840	catch {$expgui(phaseFrame).top.ps.$n config -relief raised}
841	}
842	}
843	# no phase is selected
844	if {$crsPhase == "" \|\| [llength $expmap(phaselist)] == 0} {
845	# disable traces on entryvar
846	set entrycmd(trace) 0
847	set entrycmd(phasename) ""
848	set entryvar(phasename) ""
849	foreach ent {a b c alpha beta gamma cellref celldamp} {
850	set entrycmd($ent) ""
851	set entryvar($ent) ""
852	}
853	set expgui(curPhase) {}
854	# enable traces on entryvar
855	set entrycmd(trace) 1
856	$expgui(EditingAtoms) config -text ""
857	DisplayAtom 0 0
858	DisplayU 0 0
859	DisplayRefFlags 0 0
860	$expgui(atomlistbox) delete 0 end
861	return
862	}
863
864	# don't reload the last displayed phase
865	if {$expgui(curPhase) == $crsPhase} return
866
867	##########################################################
868	# load and display a phase
869	##########################################################
870	# disable traces on entryvar while loading
871	set entrycmd(trace) 0
872	# phase title
873	set entrycmd(phasename) "phaseinfo $crsPhase name"
874	set entryvar(phasename) [phaseinfo $crsPhase name]
875	# cell parameters & flags
876	foreach ent {a b c alpha beta gamma cellref celldamp} {
877	set entrycmd($ent) "phaseinfo $crsPhase $ent"
878	set entryvar($ent) [phaseinfo $crsPhase $ent]
879	# reset item to black
880	catch {$entrybox($ent) config -fg black}
881	}
882
883	# initialize atoms display & disable
884	DisplayAtom 0 0
885	DisplayU 0 0
886	DisplayRefFlags 0 0
887	$expgui(EditingAtoms) config -text ""
888
889	DisplayAllAtoms $crsPhase
890
891	# enable traces on entryvar now
892	set entrycmd(trace) 1
893	}
894
895	set expgui(noreenterDisplayAllAtoms) 0
896	# Populate expgui(atomlistbox) (a ScrolledListBox) with atoms
897	# from the selected phase.
898	proc DisplayAllAtoms {curPhase "mode reset"} {
899	global entryvar entrycmd expmap expgui
900	# if it does not show, we don't have a phase or we are already displaying
901	# don't bother
902	if {$expgui(pagenow) != "phaseFrame"} return
903	if {$curPhase == ""} return
904	if $expgui(noreenterDisplayAllAtoms) return
905	# prevent reentry
906	set expgui(noreenterDisplayAllAtoms) 1
907	# set the current phase
908	set expgui(curPhase) $curPhase
909	if {$mode != "reset"} {
910	# save the scrolled position
911	set pos [lindex [$expgui(atomlistbox) yview] 0]
912	} else {
913	# for reset, do not keep the previously selected atoms
914	set expgui(selectedatomlist) {}
915	}
916	$expgui(atomlistbox) delete 0 end
917	# displaying a macromolecular phase?
918	if {[lindex $expmap(phasetype) [expr {$expgui(curPhase) - 1}]] == 4} {
919	set mm 1
920	$expgui(phaseFrame).top.ps.10 config -state disabled
921	$expgui(AddAtomBut) config -state disabled
922	pleasewait "loading atoms..."
923	} else {
924	set mm 0
925	if {[file executable $expgui(exptool)]} {
926	$expgui(phaseFrame).top.ps.10 config -state normal
927	$expgui(AddAtomBut) config -state normal
928	}
929	}
930
931	# prepare header info
932	set maxline I
933	set phase $expgui(curPhase)
934	set atomlist {}
935	set typehead "type "
936	set namehead " name "
937	set multhead "Mult"
938	set coordhead " "
939	if {$mm} {
940	set cmd mmatominfo
941	set frachead "Occ."
942	} else {
943	set cmd atominfo
944	set frachead "Occupancy"
945	}
946	set reshead "res/grp/#"
947	# sort the atoms, as requested
948	if {$expgui(asorttype) == "type"} {
949	# sort on atom type
950	set typehead "type* "
951	foreach atom $expmap(atomlist_$phase) {
952	lappend atomlist "$atom [$cmd $phase $atom type] $phase"
953	}
954	set expmap(atomlistboxcontents) [lsort -ascii -index 1 $atomlist]
955	} elseif {$expgui(asorttype) == "number"} {
956	# sort on atom number
957	set namehead "* name "
958	foreach atom $expmap(atomlist_$phase) {
959	lappend atomlist "$atom $atom $phase"
960	}
961	set expmap(atomlistboxcontents) [lsort -integer -index 1 $atomlist]
962	} elseif {$expgui(asorttype) == "mult"} {
963	if {$mm} {
964	set reshead "res*/grp/#"
965	foreach atom $expmap(atomlist_$phase) {
966	lappend atomlist "$atom [mmatominfo $phase $atom residue] $phase"
967	}
968	set expmap(atomlistboxcontents) [lsort -ascii -index 1 $atomlist]
969	} else {
970	# sort on atom number
971	set multhead "Mlt*"
972	foreach atom $expmap(atomlist_$phase) {
973	lappend atomlist "$atom [atominfo $phase $atom mult] $phase"
974	}
975	set expmap(atomlistboxcontents) [lsort -integer -decreasing -index 1 $atomlist]
976	}
977	} elseif {$expgui(asorttype) == "occupancy"} {
978	# sort on atom number
979	if {$mm} {
980	set frachead " Occ* "
981	} else {
982	set frachead " Occup* "
983	}
984	foreach atom $expmap(atomlist_$phase) {
985	lappend atomlist "$atom [$cmd $phase $atom frac] $phase"
986	}
987	set expmap(atomlistboxcontents) [lsort -real -decreasing -index 1 $atomlist]
988	} elseif {$expgui(asorttype) == "x"} {
989	# sort on x
990	set coordhead "(x*)"
991	foreach atom $expmap(atomlist_$phase) {
992	lappend atomlist "$atom [$cmd $phase $atom x] $phase"
993	}
994	set expmap(atomlistboxcontents) [lsort -real -index 1 $atomlist]
995	} elseif {$expgui(asorttype) == "y"} {
996	# sort on y
997	set coordhead "(y*)"
998	foreach atom $expmap(atomlist_$phase) {
999	lappend atomlist "$atom [$cmd $phase $atom y] $phase"
1000	}
1001	set expmap(atomlistboxcontents) [lsort -real -index 1 $atomlist]
1002	} elseif {$expgui(asorttype) == "z"} {
1003	# sort on z
1004	set coordhead "(z*)"
1005	foreach atom $expmap(atomlist_$phase) {
1006	lappend atomlist "$atom [$cmd $phase $atom z] $phase"
1007	}
1008	set expmap(atomlistboxcontents) [lsort -real -index 1 $atomlist]
1009	} else {
1010	error "Bad expgui(asorttype) = $expgui(asorttype)"
1011	}
1012
1013	set expgui(atomlistboxline) {}
1014	# loop over atoms
1015	foreach tuple $expmap(atomlistboxcontents) {
1016	set atom [lindex $tuple 0]
1017	set phase [lindex $tuple 2]
1018	lappend expgui(atomlistboxline) $atom
1019	$expgui(atomlistbox) insert end \
1020	[FormatAtomLine $atom $phase maxline]
1021	}
1022	$expgui(atomtitle) delete 0 end
1023
1024	# create the header
1025	if {$mm} {
1026	$expgui(atomtitle) insert end [format "%12s %9s %6s %8s%29s %4s %s" \
1027	$namehead $reshead $typehead "ref/damp " \
1028	"fractional coordinates$coordhead" \
1029	"$frachead" \
1030	" Uiso"]
1031	donewait
1032	} elseif {$maxline == "A"} {
1033	$expgui(atomtitle) insert end [format "%10s %6s %8s%29s %9s %s" \
1034	$namehead $typehead "ref/damp " \
1035	"fractional coordinates$coordhead" \
1036	"$multhead $frachead" \
1037	" Uiso/Uij "]
1038	} else {
1039	$expgui(atomtitle) insert end [format "%10s %6s %8s%29s %9s %s" \
1040	$namehead $typehead "ref/damp " \
1041	"fractional coordinates$coordhead" \
1042	"$multhead $frachead" \
1043	" Uiso"]
1044	}
1045	if {$mode != "reset"} {
1046	# restore the selected items
1047	foreach i $expgui(selectedatomlist) {
1048	$expgui(atomlistbox) selection set $i
1049	}
1050	# restore the last scrolled position
1051	$expgui(atomlistbox) yview moveto $pos
1052	}
1053	# clear the reentry flag
1054	set expgui(noreenterDisplayAllAtoms) 0
1055	}
1056
1057	proc FormatAtomLine {atom phase maxline_var} {
1058	global expmap
1059	if {[lindex $expmap(phasetype) [expr {$phase - 1}]] == 4} {
1060	foreach type {x u f} {
1061	if {[mmatominfo $phase $atom ${type}ref]} {
1062	append refflag "[string toupper $type][mmatominfo $phase $atom ${type}damp] "
1063	} else {
1064	append refflag " [mmatominfo $phase $atom ${type}damp] "
1065	}
1066	}
1067	set line [format \
1068	"%5d %-6s %-3s%-2s%4d %-6s %8s %9.5f%9.5f%9.5f%8.4f %7.4f" \
1069	$atom \
1070	[mmatominfo $phase $atom label] \
1071	[mmatominfo $phase $atom residue] \
1072	[mmatominfo $phase $atom group] \
1073	[mmatominfo $phase $atom resnum] \
1074	[mmatominfo $phase $atom type] \
1075	$refflag \
1076	[mmatominfo $phase $atom x] \
1077	[mmatominfo $phase $atom y] \
1078	[mmatominfo $phase $atom z] \
1079	[mmatominfo $phase $atom frac] \
1080	[mmatominfo $phase $atom Uiso]
1081	]
1082	} elseif {[atominfo $phase $atom temptype] == "A"} {
1083	foreach type {x u f} {
1084	if {[atominfo $phase $atom ${type}ref]} {
1085	append refflag "[string toupper $type][atominfo $phase $atom ${type}damp] "
1086	} else {
1087	append refflag " [atominfo $phase $atom ${type}damp] "
1088	}
1089	}
1090	# want to set maxline in parent
1091	upvar $maxline_var maxline
1092	set maxline A
1093	# aniso
1094	set line [format "%3d %-6s %-6s %8s %10.6f%10.6f%10.6f%4d%9.4f" \
1095	$atom \
1096	[atominfo $phase $atom label] \
1097	[atominfo $phase $atom type] \
1098	$refflag \
1099	[atominfo $phase $atom x] \
1100	[atominfo $phase $atom y] \
1101	[atominfo $phase $atom z] \
1102	[atominfo $phase $atom mult] \
1103	[atominfo $phase $atom frac]
1104	]
1105	append line [format " %9.5f%9.5f%9.5f%9.5f%9.5f%9.5f" \
1106	[atominfo $phase $atom U11] \
1107	[atominfo $phase $atom U22] \
1108	[atominfo $phase $atom U33] \
1109	[atominfo $phase $atom U12] \
1110	[atominfo $phase $atom U23] \
1111	[atominfo $phase $atom U13]
1112	]
1113	} else {
1114	foreach type {x u f} {
1115	if {[atominfo $phase $atom ${type}ref]} {
1116	append refflag "[string toupper $type][atominfo $phase $atom ${type}damp] "
1117	} else {
1118	append refflag " [atominfo $phase $atom ${type}damp] "
1119	}
1120	}
1121	set line [format \
1122	"%3d %-6s %-6s %8s %10.6f%10.6f%10.6f%4d%9.4f %9.5f" \
1123	$atom \
1124	[atominfo $phase $atom label] \
1125	[atominfo $phase $atom type] \
1126	$refflag \
1127	[atominfo $phase $atom x] \
1128	[atominfo $phase $atom y] \
1129	[atominfo $phase $atom z] \
1130	[atominfo $phase $atom mult] \
1131	[atominfo $phase $atom frac] \
1132	[atominfo $phase $atom Uiso]
1133	]
1134	}
1135	return $line
1136	}
1137
1138	# update the display of atom as they are changed
1139	proc UpdateAtomLine {atomlist phase} {
1140	global expgui
1141	# for lots of atoms, it is faster to repaint the listbox
1142	if {[llength $atomlist] > 25} {
1143	DisplayAllAtoms $expgui(curPhase) noreset
1144	return
1145	}
1146	foreach atom $atomlist {
1147	set linenum [lsearch -exact $expgui(atomlistboxline) $atom]
1148	$expgui(atomlistbox) delete $linenum
1149	$expgui(atomlistbox) insert $linenum \
1150	[FormatAtomLine $atom $phase maxline]
1151	}
1152	# restore the selected items
1153	foreach i $expgui(selectedatomlist) {
1154	$expgui(atomlistbox) selection set $i
1155	}
1156	}
1157
1158	# Procedure to select all atoms in response to a right-click
1159	proc SelectAllAtoms {} {
1160	global expgui
1161	$expgui(atomlistbox) selection set 0 end
1162	# call editRecord in case trace was called before the selection was made
1163	editRecord
1164	}
1165
1166	# Procedure to respond to left mouse release in the atoms Pane
1167	proc editRecord { args } {
1168	global entrycmd expgui
1169	set expgui(selectedatomlist) [$expgui(atomlistbox) curselection]
1170	# disable traces on entryvar for right now
1171	set entrycmd(trace) 0
1172
1173	if {[llength $expgui(selectedatomlist)] == 0} {
1174	if $expgui(debug) {error "Attempt display non-existent atoms"}
1175	} elseif {[llength $expgui(selectedatomlist)] == 1} {
1176	editOneRecord $expgui(selectedatomlist)
1177	} else {
1178	editMultipleRecords $expgui(selectedatomlist)
1179	}
1180	# reenable traces on entryvar
1181	set entrycmd(trace) 1
1182	# repaint the atoms box in case anything was changed
1183	# DisplayAllAtoms noreset
1184	}
1185
1186	proc editOneRecord { AtomIndex } {
1187	global expmap expgui
1188	# get atom number & phase
1189	set tuple [lindex $expmap(atomlistboxcontents) $AtomIndex]
1190	set atomnum [lindex $tuple 0]
1191	set p [lindex $tuple 2]
1192	DisplayU $atomnum $p
1193	DisplayAtom $atomnum $p
1194	DisplayRefFlags $atomnum $p
1195	$expgui(EditingAtoms) config -text "Editing atom #$atomnum -- [atominfo $p $atomnum label]"
1196	$expgui(atomxform) config -text "Xform Atom" -state normal
1197	}
1198
1199	# this will not work for a multi-phase list of atoms (yet)
1200	proc editMultipleRecords { AtomIndexList } {
1201	global expmap expgui
1202	set numberList {}
1203	# current phase
1204	set p $expgui(curPhase)
1205	foreach AtomIndex $AtomIndexList {
1206	# get atom number & phase
1207	set tuple [lindex $expmap(atomlistboxcontents) $AtomIndex]
1208	lappend numberList [lindex $tuple 0]
1209	# set p [lindex $tuple 2]
1210	}
1211	# this needs to track by phase
1212	$expgui(EditingAtoms) config -text \
1213	"Set refinement options: atoms [CompressList $numberList]"
1214	DisplayU 0 0
1215	DisplayAtom 0 0
1216	# this needs to track by phase
1217	DisplayRefFlags $numberList $p
1218	$expgui(atomxform) config -text "Xform Atoms" -state normal
1219	}
1220
1221	# format a string of numbers to save space, e.g. "1 2 3 4 6 7 19 13 14 15"
1222	# becomes "1-4,6,7,13-15,19"
1223	proc CompressList {numberList "max 9999"} {
1224	# format the number list to save space
1225	set lastnum -99
1226	set flist {}
1227	set count 0
1228	set length 0
1229	if [catch {set sortlist [lsort -integer $numberList]}] {return $numberList}
1230	foreach num $sortlist {
1231	set next [expr $lastnum+1]
1232	if {$num != $next} {
1233	if {$count == 0 && $flist != ""} {
1234	if {[string length $flist] - $length > $max} {
1235	set length [string length $flist]
1236	append flist ",\n$num"
1237	} else {
1238	append flist ",$num"
1239	}
1240	} elseif {$count == 1 && $flist != ""} {
1241	if {[string length $flist] - $length > $max} {
1242	set length [string length $flist]
1243	append flist ",$lastnum,\n$num"
1244	} else {
1245	append flist ",$lastnum,$num"
1246	}
1247	} elseif {$flist != ""} {
1248	if {[string length $flist] - $length > $max} {
1249	set length [string length $flist]
1250	append flist "-$lastnum,\n$num"
1251	} else {
1252	append flist "-$lastnum,$num"
1253	}
1254	} else {
1255	append flist "$num"
1256	}
1257	set lastnum $num
1258	set count 0
1259	} else {
1260	incr count
1261	incr lastnum
1262	}
1263	}
1264	if {$count == 1 && $flist != ""} {
1265	append flist ",$lastnum"
1266	} elseif {$flist != "" && $count > 1} {
1267	append flist "-$lastnum"
1268	}
1269	return $flist
1270	}
1271
1272	# Procedure to display Isotropic or Anisotropic temperature factors
1273	# Changes the display to one entry widget for Isotropic motion OR
1274	# 6 entry widgets for Anisotropic motion in Frame3.
1275	# or disables the widet entirly if atom = 0
1276	proc DisplayU { atomnum p} {
1277	global expgui entryvar entrycmd expmap
1278	set mm 0
1279	if {$atomnum == 0} {
1280	set iOrA disable
1281	} elseif {[lindex $expmap(phasetype) 0] == 4} {
1282	set mm 1
1283	set iOrA I
1284	} else {
1285	set iOrA [atominfo $p $atomnum temptype]
1286	}
1287
1288	set firstbox [lindex $expgui(anisolabels) 0]
1289	if { $iOrA == "A" } {
1290	$firstbox config -text "U11 "
1291	foreach item $expgui(anisolabels) {
1292	$item config -fg black
1293	}
1294	foreach item $expgui(anisoentry) var {U11 U22 U33 U12 U13 U23} {
1295	set entrycmd($var) "atominfo $p $atomnum $var"
1296	set entryvar($var) [eval $entrycmd($var)]
1297	$item config -fg black -state normal -bg white
1298	}
1299	} elseif { $iOrA == "I" \|\| $iOrA == "disable"} {
1300	foreach item $expgui(anisolabels) {
1301	$item config -fg $expgui(bkgcolor1)
1302	}
1303	foreach item [lrange $expgui(anisoentry) 1 end] \
1304	var {U22 U33 U12 U13 U23} {
1305	set entrycmd($var) ""
1306	set entryvar($var) ""
1307	$item config -fg $expgui(bkgcolor1) -bg $expgui(bkgcolor1) \
1308	-state disabled
1309	}
1310	if { $iOrA == "disable"} {
1311	set entrycmd($var) ""
1312	set entryvar($var) ""
1313	[lindex $expgui(anisoentry) 0] config \
1314	-fg $expgui(bkgcolor1) -bg $expgui(bkgcolor1) \
1315	-state disabled
1316	} elseif {$mm} {
1317	set entrycmd(U11) "mmatominfo $p $atomnum Uiso"
1318	set entryvar(U11) [eval $entrycmd(U11)]
1319	$firstbox config -text Uiso -fg black
1320	[lindex $expgui(anisoentry) 0] config -fg black -bg white -state normal
1321	} else {
1322	set entrycmd(U11) "atominfo $p $atomnum Uiso"
1323	set entryvar(U11) [eval $entrycmd(U11)]
1324	$firstbox config -text Uiso -fg black
1325	[lindex $expgui(anisoentry) 0] config -fg black -bg white -state normal
1326	}
1327	}
1328	}
1329
1330	# need to think about multiple phases
1331
1332	# Procedure to display refinement flags
1333	proc DisplayRefFlags { atomnum p} {
1334	global expgui entryvar entrycmd expmap
1335	if {$atomnum == 0} {
1336	foreach label $expgui(atomreflbl) {
1337	$label config -fg $expgui(bkgcolor1)
1338	}
1339	foreach entry $expgui(atomref) {
1340	$entry config -state disabled \
1341	-fg $expgui(bkgcolor1) -bg $expgui(bkgcolor1)
1342	# turn off checkbuttons
1343	catch {$entry deselect}
1344
1345	}
1346	return
1347	}
1348	foreach label $expgui(atomreflbl) {
1349	$label config -fg black
1350	}
1351	foreach entry $expgui(atomref) {
1352	$entry config -state normal -fg black -bg $expgui(bkgcolor1)
1353	}
1354	if {[lindex $expmap(phasetype) 0] == 4} {
1355	foreach var {xref uref fref xdamp udamp fdamp} {
1356	set entrycmd($var) "mmatominfo $p [list $atomnum] $var"
1357	set entryvar($var) [eval $entrycmd($var)]
1358	}
1359	} else {
1360	foreach var {xref uref fref xdamp udamp fdamp} {
1361	set entrycmd($var) "atominfo $p [list $atomnum] $var"
1362	set entryvar($var) [eval $entrycmd($var)]
1363	}
1364	}
1365	}
1366
1367	# Procedure to display an atom in the atom edit boxes
1368	proc DisplayAtom { atomnum p} {
1369	global expgui entryvar entrycmd expmap
1370	if {$atomnum == 0} {
1371	foreach label $expgui(atomlabels) {
1372	$label config -fg $expgui(bkgcolor1)
1373	}
1374	foreach entry $expgui(atomentry) {
1375	$entry config -state disabled \
1376	-fg $expgui(bkgcolor1) -bg $expgui(bkgcolor1)
1377	}
1378	return
1379	}
1380	foreach label $expgui(atomlabels) {
1381	$label config -fg black
1382	}
1383	foreach entry $expgui(atomentry) {
1384	$entry config -state normal -fg black -bg white
1385	}
1386	if {[lindex $expmap(phasetype) 0] == 4} {
1387	foreach var {x y z label frac } {
1388	set entrycmd($var) "mmatominfo $p $atomnum $var"
1389	set entryvar($var) [eval $entrycmd($var)]
1390	}
1391	} else {
1392	foreach var {x y z label frac } {
1393	set entrycmd($var) "atominfo $p $atomnum $var"
1394	set entryvar($var) [eval $entrycmd($var)]
1395	}
1396	}
1397	}
1398
1399	# make a histogram box; used in MakeHistPane,
1400	proc MakeHistBox {frm} {
1401	global expgui
1402	grid [label $frm.mode -text "Select a Histogram" \
1403	-bg beige -anchor center] \
1404	-row 0 -column 0 -columnspan 2 -sticky ew
1405	bind $frm.mode <Button-1> {
1406	set i [lsearch $expgui(AllowedHistSelectModes) $expgui(globalmode)]
1407	set expgui(globalmode) [lindex \
1408	"$expgui(AllowedHistSelectModes) \
1409	$expgui(AllowedHistSelectModes)" [incr i]]
1410	sethistlist
1411	}
1412	bind $frm.mode <Button-3> {set expgui(globalmode) 0; sethistlist}
1413	grid [listbox $frm.title -height 1 -relief flat \
1414	-exportselection 0 ] -row 1 -column 0 -sticky ew
1415	grid [listbox $frm.lbox -height 10 -width 25 \
1416	-exportselection 0 \
1417	-xscrollcommand "$frm.x set" \
1418	-yscrollcommand "$frm.y set" \
1419	] -row 2 -column 0 -sticky news
1420	lappend expgui(HistSelectList) $frm
1421	grid [scrollbar $frm.x -orient horizontal \
1422	-command "move2boxesX \" $frm.title $frm.lbox \" "
1423	] -row 3 -column 0 -sticky ew
1424	grid [scrollbar $frm.y \
1425	-command "$frm.lbox yview"] \
1426	-row 2 -column 1 -sticky ns
1427	grid columnconfigure $frm 0 -weight 1
1428	grid rowconfigure $frm 2 -weight 1
1429	}
1430
1431	# update the histogram list
1432	# to do: show histogram ref flags?
1433	proc sethistlist {} {
1434	global expgui expmap
1435	array set lbl {
1436	1 "Select 1 or more\nTOF Histograms"
1437	2 "Select 1 or more\nCW Neutron Histograms"
1438	3 "Select 1 or more\nAlpha 1,2 X-ray Histograms"
1439	4 "Select 1 or more\nmonochromatic X-ray Histograms"
1440	5 "Select 1 or more Energy\nDispersive X-ray Histograms"
1441	6 "Select 1 or more of\n any type Histograms"
1442	}
1443	foreach lbox $expgui(HistSelectList) {
1444	$lbox.title delete 0 end
1445	$lbox.lbox delete 0 end
1446	if {$expgui(globalmode) != 0} {
1447	$lbox.lbox config -selectmode extended
1448	$lbox.mode config -text $lbl($expgui(globalmode)) -bg yellow
1449	} else {
1450	$lbox.lbox config -selectmode browse
1451	$lbox.mode config -text "Select a histogram" -bg beige
1452	}
1453	}
1454	# disable the unallowed pages in all mode
1455	if {$expgui(globalmode) == 6} {
1456	foreach pair $expgui(GlobalModeAllDisable) {
1457	if {$expgui(pagenow) == [lindex $pair 0]} {
1458	RaisePage lsFrame
1459	}
1460	eval [lindex $pair 1] -state disabled
1461	}
1462	} else {
1463	foreach pair $expgui(GlobalModeAllDisable) {
1464	eval [lindex $pair 1] -state normal
1465	}
1466	}
1467	set histlist {}
1468	if {$expgui(hsorttype) == "type"} {
1469	# sort on histogram type
1470	foreach h [lsort -integer -increasing $expmap(powderlist)] {
1471	lappend histlist "$h [string range $expmap(htype_$h) 1 2]"
1472	}
1473	set expmap(histlistboxcontents) [lsort -ascii -index 1 $histlist]
1474	} elseif {$expgui(hsorttype) == "number"} {
1475	# sort on histogram number
1476	foreach h [lsort -integer -increasing $expmap(powderlist)] {
1477	lappend histlist "$h $h"
1478	}
1479	set expmap(histlistboxcontents) [lsort -integer -index 1 $histlist]
1480	} elseif {$expgui(hsorttype) == "bank"} {
1481	# sort on original bank number
1482	foreach h [lsort -integer -increasing $expmap(powderlist)] {
1483	lappend histlist "$h [histinfo $h bank]"
1484	}
1485	set expmap(histlistboxcontents) [lsort -integer -index 1 $histlist]
1486	} elseif {$expgui(hsorttype) == "angle"} {
1487	# sort on wavelength (CW) or angle (E disp.)
1488	foreach h [lsort -integer -increasing $expmap(powderlist)] {
1489	if {[string range $expmap(htype_$h) 2 2] == "T"} {
1490	set det [format %8.2f [histinfo $h tofangle]]
1491	} elseif {[string range $expmap(htype_$h) 2 2] == "C"} {
1492	set det [format %8.5f [histinfo $h lam1]]
1493	} elseif {[string range $expmap(htype_$h) 2 2] == "E"} {
1494	set det [format %8.2f [histinfo $h lam1]]
1495	} else {
1496	set det {}
1497	}
1498	lappend histlist "$h $det"
1499	}
1500	set expmap(histlistboxcontents) [lsort -real -index 1 $histlist]
1501	}
1502
1503	# title field needs to match longest title
1504	foreach lbox $expgui(HistSelectList) {
1505	$lbox.title insert end [format "%2s %s %4s %8s %-67s" \
1506	"h#" \
1507	type \
1508	bank \
1509	"ang/wave" \
1510	" title" \
1511	]
1512	}
1513	foreach tuple $expmap(histlistboxcontents) {
1514	set h [lindex $tuple 0]
1515
1516	if {$expgui(globalmode) == 1} {
1517	if {[string range $expmap(htype_$h) 2 2] != "T"} continue
1518	} elseif {$expgui(globalmode) == 2} {
1519	if {[string range $expmap(htype_$h) 1 2] != "NC"} continue
1520	} elseif {$expgui(globalmode) == 3} {
1521	if {[string range $expmap(htype_$h) 1 2] != "XC" \|\| \
1522	[histinfo $h lam2] == 0.0} continue
1523	} elseif {$expgui(globalmode) == 4} {
1524	if {[string range $expmap(htype_$h) 1 2] != "XC" \|\| \
1525	[histinfo $h lam2] != 0.0} continue
1526	} elseif {$expgui(globalmode) == 5} {
1527	if {[string range $expmap(htype_$h) 1 2] != "XE"} continue
1528	}
1529
1530	if {[string range $expmap(htype_$h) 2 2] == "T"} {
1531	set det [format %8.2f [histinfo $h tofangle]]
1532	} elseif {[string range $expmap(htype_$h) 2 2] == "C"} {
1533	set det [format %8.5f [histinfo $h lam1]]
1534	} elseif {[string range $expmap(htype_$h) 2 2] == "E"} {
1535	set det [format %8.2f [histinfo $h lam1]]
1536	} else {
1537	set det {}
1538	}
1539	foreach lbox $expgui(HistSelectList) {
1540	$lbox.lbox insert end [format "%2d %s %4d %8s %-67s" \
1541	$h \
1542	[string range $expmap(htype_$h) 1 3] \
1543	[histinfo $h bank] \
1544	$det \
1545	[string range [histinfo $h title] 0 66] \
1546	]
1547	}
1548	}
1549	UpdateCurrentPage
1550	}
1551
1552	proc UpdateCurrentPage {} {
1553	global expgui
1554	foreach set $expgui(frameactionlist) {
1555	if {$expgui(pagenow) == [lindex $set 0]} {catch [lindex $set 1]}
1556	}
1557	}
1558
1559	#-----------------------------------------------------------------------
1560	# ----------- draw Histogram page
1561	#-----------------------------------------------------------------------
1562	proc DisplayHistogram {} {
1563	global expgui entrycmd entryvar entrybox expmap
1564
1565	# trap if more than one histogram is selected unless global mode
1566	if {$expgui(globalmode) == 0 && [llength $expgui(curhist)] > 1} {
1567	set expgui(curhist) [lindex $expgui(curhist) 0]
1568	}
1569
1570	# disable the add histogram button if no phases are present
1571	catch {
1572	foreach c [winfo children $expgui(histFrame).bb] {
1573	if {[llength $expmap(phaselist)] == 0} {
1574	$c configure -state disabled
1575	} else {
1576	$c configure -state normal
1577	}
1578	}
1579	}
1580
1581	# display the selected histograms
1582	$expgui(histFrame).hs.lbox selection clear 0 end
1583	foreach h $expgui(curhist) {
1584	$expgui(histFrame).hs.lbox selection set $h
1585	}
1586
1587	# disable traces on entryvar for right now
1588	set entrycmd(trace) 0
1589
1590	# get histogram list
1591	set histlist {}
1592	foreach item $expgui(curhist) {
1593	lappend histlist [lindex $expmap(powderlist) $item]
1594	}
1595	# must have at least one histogram selected here
1596	if {[llength $histlist] == 0} {
1597	set expgui(backtermlbl) ""
1598	set expgui(backtypelbl) ""
1599	foreach var {bref bdamp absref absdamp} {
1600	set entrycmd($var) ""
1601	set entryvar($var) ""
1602	}
1603	$expgui(histFrame).top.txt config -text "No Selected Histograms"
1604	grid $expgui(histFrame).top -column 1 -row 0 -sticky nsew
1605	set expgui(bkglbl) ""
1606	set expgui(abslbl) ""
1607	eval destroy [winfo children $expgui(diffBox)]
1608	set entrycmd(trace) 1
1609	return
1610	}
1611
1612	if {$expgui(globalmode) != 0} {
1613	set expgui(backtermlbl) ""
1614	set expgui(backtypelbl) ""
1615	foreach var {bref bdamp absref absdamp} {
1616	set entrycmd($var) "histinfo [list $histlist] $var"
1617	set entryvar($var) [histinfo [lindex $histlist 0] $var]
1618	}
1619	} else {
1620	set hist $histlist
1621	set terms [histinfo $hist backterms]
1622	set expgui(backtermlbl) "($terms terms)"
1623	set expgui(backtypelbl) "Function type [histinfo $hist backtype]"
1624	foreach var {bref bdamp absref absdamp} {
1625	set entrycmd($var) "histinfo $hist $var"
1626	set entryvar($var) [eval $entrycmd($var)]
1627	}
1628	}
1629	# Top box
1630	if $expgui(haveBW) {
1631	catch {destroy $expgui(histFrame).pflag}
1632	}
1633	if {$expgui(globalmode) != 0} {
1634	$expgui(histFrame).top.txt config \
1635	-text "Selected Histograms: [CompressList $histlist]"
1636	grid $expgui(histFrame).top -column 1 -row 0 -sticky nsew
1637	set expgui(bkglbl) "Globally Edit Background"
1638	set expgui(abslbl) "Globally Edit Absorption"
1639	} else {
1640	grid forget $expgui(histFrame).top
1641	set expgui(bkglbl) "Edit Background"
1642	set expgui(abslbl) "Edit Abs./Refl."
1643	if {$expgui(haveBW) && [llength $expmap(phaselist)] > 1} {
1644	TitleFrame $expgui(histFrame).pflag \
1645	-borderwidth 4 -side left -relief groove \
1646	-text "Phase Flags"
1647	set expgui(pflag) [$expgui(histFrame).pflag getframe]
1648	grid $expgui(histFrame).pflag -column 1 -row 1 -sticky nsew
1649	grid rowconfigure $expgui(histFrame) 2 -minsize 35
1650	foreach p $expmap(phaselist) {
1651	pack [checkbutton $expgui(pflag).$p \
1652	-command "GetPhaseFlags $hist" \
1653	-variable expgui(pflag$p) -text $p] -side left
1654	if {[lsearch $expmap(phaselist_$hist) $p] == -1} {
1655	set expgui(pflag$p) 0
1656	} else {
1657	set expgui(pflag$p) 1
1658	}
1659	}
1660	}
1661	}
1662
1663	# diffractometer constants
1664	foreach var {lam1 lam2 kratio pola ipola ddamp zero \
1665	wref pref dcref daref ratref ttref zref } {
1666	set entrycmd($var) "histinfo [list $histlist] $var"
1667	set entryvar($var) [histinfo [lindex $histlist 0] $var]
1668	}
1669
1670	eval destroy [winfo children $expgui(diffBox)]
1671	if {$expgui(globalmode) == 0} {
1672	if {[string range $expmap(htype_$hist) 2 2] == "T"} {
1673	#------
1674	# TOF \|
1675	#------
1676	grid [ label $expgui(diffBox).lDCrc -text "Refine DIFC" ] \
1677	-column 1 -row 1
1678	grid [ checkbutton $expgui(diffBox).rfDCrc -variable entryvar(dcref) ] \
1679	-column 2 -row 1
1680	grid [ label $expgui(diffBox).lDCdifc -text DIFC ] \
1681	-column 3 -row 1 -sticky w
1682	grid [ entry $expgui(diffBox).eDCdifc -textvariable entryvar(lam1) \
1683	-width 15 ] -column 4 -row 1
1684	set entrybox(lam1) $expgui(diffBox).eDCdifc
1685	#
1686	grid [ label $expgui(diffBox).lDCra -text "Refine DIFA" ] \
1687	-column 1 -row 2
1688	grid [ checkbutton $expgui(diffBox).rfDCra -variable entryvar(daref) ] \
1689	-column 2 -row 2
1690	grid [ label $expgui(diffBox).lDCdifa -text DIFA ] \
1691	-column 3 -row 2
1692	grid [ entry $expgui(diffBox).eDCdifa -textvariable entryvar(lam2) \
1693	-width 15 ] -column 4 -row 2
1694	set entrybox(lam2) $expgui(diffBox).eDCdifa
1695	#
1696	grid [ label $expgui(diffBox).lDCzero -text "Zero"] \
1697	-column 3 -row 3
1698	grid [ entry $expgui(diffBox).eDCzero -textvariable entryvar(zero) \
1699	-width 15 ] -column 4 -row 3
1700	set entrybox(zero) $expgui(diffBox).eDCzero
1701	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1702	-column 1 -row 3 -sticky w
1703	grid [ checkbutton $expgui(diffBox).rfDCzref \
1704	-variable entryvar(zref) ] -column 2 -row 3
1705	} elseif {[string range $expmap(htype_$hist) 1 2] == "NC"} {
1706	#---------------
1707	# CW - neutron \|
1708	#---------------
1709	grid [ label $expgui(diffBox).lDC1 -text "Refine wave" ] \
1710	-column 1 -row 1
1711	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(wref) ] \
1712	-column 2 -row 1
1713	grid [ label $expgui(diffBox).lDCdifc -text wave ] \
1714	-column 3 -row 1 -sticky w
1715	grid [ entry $expgui(diffBox).eDCdifc -textvariable entryvar(lam1) \
1716	-width 15 ] -column 4 -row 1
1717	set entrybox(lam1) $expgui(diffBox).eDCdifc
1718	#
1719	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1720	-column 1 -row 3 -sticky w
1721	grid [ checkbutton $expgui(diffBox).rfDCzref \
1722	-variable entryvar(zref) ] -column 2 -row 3
1723	grid [ label $expgui(diffBox).lDCzero -text "Zero"] \
1724	-column 3 -row 3
1725	grid [ entry $expgui(diffBox).eDCzero -textvariable entryvar(zero) \
1726	-width 15 ] -column 4 -row 3
1727	set entrybox(zero) $expgui(diffBox).eDCzero
1728	} elseif {[string range $expmap(htype_$hist) 1 2] == "XC" && \
1729	[histinfo $hist lam2] == 0.0} {
1730	#--------------------------
1731	# CW - x-ray 1 wavelength \|
1732	#--------------------------
1733	grid [ label $expgui(diffBox).lDC1 -text "Refine wave" ] \
1734	-column 1 -row 1
1735	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(wref) ] \
1736	-column 2 -row 1
1737	grid [ label $expgui(diffBox).lDCdifc -text wave ] \
1738	-column 3 -row 1 -sticky w
1739	grid [ entry $expgui(diffBox).eDCdifc -textvariable entryvar(lam1) \
1740	-width 15 ] -column 4 -row 1
1741	set entrybox(lam1) $expgui(diffBox).eDCdifc
1742	#
1743	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1744	-column 1 -row 3 -sticky w
1745	grid [ checkbutton $expgui(diffBox).rfDCzref \
1746	-variable entryvar(zref) ] -column 2 -row 3
1747	grid [ label $expgui(diffBox).lDCzero -text "Zero"] \
1748	-column 3 -row 3
1749	grid [ entry $expgui(diffBox).eDCzero -textvariable entryvar(zero) \
1750	-width 15 ] -column 4 -row 3
1751	set entrybox(zero) $expgui(diffBox).eDCzero
1752	#
1753	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1754	-column 1 -row 4 -sticky w
1755	grid [ checkbutton $expgui(diffBox).rfDCpref \
1756	-variable entryvar(pref) ] -column 2 -row 4
1757	grid [ label $expgui(diffBox).lDCpola -text POLA ] \
1758	-column 3 -row 4
1759	grid [ entry $expgui(diffBox).eDCpola \
1760	-textvariable entryvar(pola) -width 15 ] -column 4 -row 4
1761	set entrybox(pola) $expgui(diffBox).eDCpola
1762	grid [ label $expgui(diffBox).lDCipola -text "IPOLA" ] \
1763	-column 5 -row 4
1764	grid [ entry $expgui(diffBox).eDCipola -width 2 \
1765	-textvariable entryvar(ipola)] -column 6 -row 4
1766	set entrybox(ipola) $expgui(diffBox).eDCipola
1767	} elseif {[string range $expmap(htype_$hist) 1 2] == "XC"} {
1768	#---------------------------
1769	# CW - x-ray 2 wavelengths \|
1770	#---------------------------
1771	grid [ label $expgui(diffBox).lDCdifc -text wavelengths ] \
1772	-column 3 -row 1 -sticky w
1773	grid [ entry $expgui(diffBox).eDCdifc -textvariable entryvar(lam1) \
1774	-width 15 ] -column 4 -row 1
1775	set entrybox(lam1) $expgui(diffBox).eDCdifc
1776	grid [ entry $expgui(diffBox).eDCdifa -textvariable entryvar(lam2) \
1777	-width 15 ] -column 5 -row 1
1778	set entrybox(lam2) $expgui(diffBox).eDCdifa
1779	#
1780	grid [ label $expgui(diffBox).lDCrref -text "Refine ratio" ] \
1781	-column 1 -row 2 -sticky w
1782	grid [ checkbutton $expgui(diffBox).rfDCrref \
1783	-variable entryvar(ratref) ] -column 2 -row 2
1784	grid [ label $expgui(diffBox).lDCratio -text Ratio ] \
1785	-column 3 -row 2
1786	grid [ entry $expgui(diffBox).eDCkratio \
1787	-textvariable entryvar(kratio) \
1788	-width 15 ] -column 4 -row 2
1789	set entrybox(kratio) $expgui(diffBox).eDCkratio
1790	#
1791	grid [ label $expgui(diffBox).lDCzero -text "Zero"] \
1792	-column 3 -row 3
1793	grid [ entry $expgui(diffBox).eDCzero -textvariable entryvar(zero) \
1794	-width 15 ] -column 4 -row 3
1795	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1796	-column 1 -row 3 -sticky w
1797	set entrybox(zero) $expgui(diffBox).eDCzero
1798	grid [ checkbutton $expgui(diffBox).rfDCzref \
1799	-variable entryvar(zref) ] -column 2 -row 3
1800	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1801	-column 1 -row 4 -sticky w
1802	grid [ checkbutton $expgui(diffBox).rfDCpref \
1803	-variable entryvar(pref) ] -column 2 -row 4
1804	grid [ label $expgui(diffBox).lDCpola -text POLA ] \
1805	-column 3 -row 4
1806	grid [ entry $expgui(diffBox).eDCpola \
1807	-textvariable entryvar(pola) -width 15 ] -column 4 -row 4
1808	set entrybox(pola) $expgui(diffBox).eDCpola
1809	grid [ label $expgui(diffBox).lDCipola -text "IPOLA" ] \
1810	-column 5 -row 4
1811	grid [ entry $expgui(diffBox).eDCipola -width 2 \
1812	-textvariable entryvar(ipola)] -column 6 -row 4
1813	set entrybox(ipola) $expgui(diffBox).eDCipola
1814	} elseif {[string range $expmap(htype_$hist) 1 2] == "XE"} {
1815	#-------------
1816	# ED - x-ray \|
1817	#-------------
1818	grid [ label $expgui(diffBox).lDC1 -text "Refine 2theta" ] \
1819	-column 1 -row 1
1820	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(ttref) ] \
1821	-column 2 -row 1
1822	grid [ label $expgui(diffBox).lDCdifc -text 2Theta ] \
1823	-column 3 -row 1 -sticky w
1824	grid [ entry $expgui(diffBox).eDCdifc -textvariable entryvar(lam1) \
1825	-width 15 ] -column 4 -row 1
1826	set entrybox(lam1) $expgui(diffBox).eDCdifc
1827	#
1828	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1829	-column 1 -row 4 -sticky w
1830	grid [ checkbutton $expgui(diffBox).rfDCpref \
1831	-variable entryvar(pref) ] -column 2 -row 4
1832	grid [ label $expgui(diffBox).lDCpola -text POLA ] \
1833	-column 3 -row 4
1834	grid [ entry $expgui(diffBox).eDCpola \
1835	-textvariable entryvar(pola) -width 15 ] -column 4 -row 4
1836	set entrybox(pola) $expgui(diffBox).eDCpola
1837	grid [ label $expgui(diffBox).lDCipola -text "IPOLA" ] \
1838	-column 5 -row 4
1839	grid [ entry $expgui(diffBox).eDCipola -width 2 \
1840	-textvariable entryvar(ipola)] -column 6 -row 4
1841	set entrybox(ipola) $expgui(diffBox).eDCipola
1842	}
1843	} elseif {$expgui(globalmode) == 1} {
1844	#-------------
1845	# Global TOF \|
1846	#-------------
1847	grid [ label $expgui(diffBox).lDCrc -text "Refine DIFC" ] \
1848	-column 1 -row 1
1849	grid [ checkbutton $expgui(diffBox).rfDCrc -variable entryvar(dcref) ] \
1850	-column 2 -row 1
1851	grid [button $expgui(diffBox).bDCdifc -text "Set DIFC Globally" \
1852	-command "editglobalparm histinfo difc {DIFC}"] -column 3 -row 1
1853	#
1854	grid [ label $expgui(diffBox).lDCra -text "Refine DIFA" ] \
1855	-column 1 -row 2
1856	grid [ checkbutton $expgui(diffBox).rfDCra -variable entryvar(daref) ] \
1857	-column 2 -row 2
1858	grid [ button $expgui(diffBox).bDCdifa -text "Set DIFA Globally" \
1859	-command "editglobalparm histinfo difa {DIFA}"] -column 3 -row 2
1860	#
1861	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1862	-column 1 -row 3 -sticky w
1863	grid [ checkbutton $expgui(diffBox).rfDCzref \
1864	-variable entryvar(zref) ] -column 2 -row 3
1865	grid [ button $expgui(diffBox).bDCzero -text "Set ZERO Globally" \
1866	-command "editglobalparm histinfo zero {Zero}"] -column 3 -row 3
1867	} elseif {$expgui(globalmode) == 2} {
1868	#--------------------
1869	# Global CW neutron \|
1870	#--------------------
1871	grid [ label $expgui(diffBox).lDC1 -text "Refine wave" ] \
1872	-column 1 -row 1
1873	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(wref) ] \
1874	-column 2 -row 1
1875	grid [button $expgui(diffBox).bDCdifc -text "Set Wave Globally" \
1876	-command "editglobalparm histinfo lam1 Wavelength"] \
1877	-column 3 -row 1
1878	#
1879	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1880	-column 1 -row 3 -sticky w
1881	grid [ checkbutton $expgui(diffBox).rfDCzref \
1882	-variable entryvar(zref) ] -column 2 -row 3
1883	grid [button $expgui(diffBox).bDCzero -text "Set Zero Globally" \
1884	-command "editglobalparm histinfo zero Zero"] -column 3 -row 3
1885	} elseif {$expgui(globalmode) == 4} {
1886	#----------------------
1887	# Global CW mono xray \|
1888	#----------------------
1889	grid [ label $expgui(diffBox).lDC1 -text "Refine wave" ] \
1890	-column 1 -row 1
1891	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(wref) ] \
1892	-column 2 -row 1
1893	grid [button $expgui(diffBox).bDCdifc -text "Set Wave Globally" \
1894	-command "editglobalparm histinfo lam1 Wavelength"] \
1895	-column 3 -row 1
1896	#
1897	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1898	-column 1 -row 3 -sticky w
1899	grid [ checkbutton $expgui(diffBox).rfDCzref \
1900	-variable entryvar(zref) ] -column 2 -row 3
1901	grid [button $expgui(diffBox).bDCzero -text "Set Zero Globally" \
1902	-command "editglobalparm histinfo zero Zero"] -column 3 -row 3
1903	#
1904	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1905	-column 1 -row 4 -sticky w
1906	grid [ checkbutton $expgui(diffBox).rfDCpref \
1907	-variable entryvar(pref) ] -column 2 -row 4
1908	grid [button $expgui(diffBox).bDCpola -text "Set POLA Globally" \
1909	-command "editglobalparm histinfo pola POLA"] -column 3 -row 4
1910	grid [button $expgui(diffBox).bDCipola -text "Set IPOLA Globally" \
1911	-command "editglobalparm histinfo ipola IPOLA"] -column 4 -row 4
1912	} elseif {$expgui(globalmode) == 3} {
1913	#------------------------
1914	# Global alpha 1,2 xray \|
1915	#------------------------
1916	grid [button $expgui(diffBox).bDCl1 -text "Set Wave1 Globally" \
1917	-command "editglobalparm histinfo lam1 {Wavelength 1}"] \
1918	-column 3 -row 1
1919	grid [button $expgui(diffBox).bDCl2 -text "Set Wave2 Globally" \
1920	-command "editglobalparm histinfo lam2 {Wavelength 2}"] \
1921	-column 4 -row 1
1922	#
1923	grid [ label $expgui(diffBox).lDCratref -text "Refine Ratio" ] \
1924	-column 1 -row 2 -sticky w
1925	grid [ checkbutton $expgui(diffBox).rfDCratref \
1926	-variable entryvar(ratref) ] -column 2 -row 2
1927	grid [button $expgui(diffBox).bDCrrat -text "Set Ratio Globally" \
1928	-command "editglobalparm histinfo ratio {Wavelength Ratio}"] \
1929	-column 3 -row 2
1930	#
1931	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1932	-column 1 -row 3 -sticky w
1933	grid [ checkbutton $expgui(diffBox).rfDCzref \
1934	-variable entryvar(zref) ] -column 2 -row 3
1935	grid [button $expgui(diffBox).bDCzero -text "Set Zero Globally" \
1936	-command "editglobalparm histinfo zero Zero"] -column 3 -row 3
1937	#
1938	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1939	-column 1 -row 4 -sticky w
1940	grid [ checkbutton $expgui(diffBox).rfDCpref \
1941	-variable entryvar(pref) ] -column 2 -row 4
1942	grid [button $expgui(diffBox).bDCpola -text "Set POLA Globally" \
1943	-command "editglobalparm histinfo pola POLA"] -column 3 -row 4
1944	grid [button $expgui(diffBox).bDCipola -text "Set IPOLA Globally" \
1945	-command "editglobalparm histinfo ipola IPOLA"] -column 4 -row 4
1946	} elseif {$expgui(globalmode) == 5} {
1947	#-----------------
1948	# Global ED xray \|
1949	#-----------------
1950	grid [ label $expgui(diffBox).lDC1 -text "Refine 2theta" ] \
1951	-column 1 -row 1
1952	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(ttref) ] \
1953	-column 2 -row 1
1954	grid [button $expgui(diffBox).bDCdifc -text "Set 2Theta Globally" \
1955	-command "editglobalparm histinfo ratio {Fixed 2Theta}"] \
1956	-column 3 -row 1
1957	#
1958	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1959	-column 1 -row 4 -sticky w
1960	grid [ checkbutton $expgui(diffBox).rfDCpref \
1961	-variable entryvar(pref) ] -column 2 -row 4
1962	grid [button $expgui(diffBox).bDCpola -text "Set POLA Globally" \
1963	-command "editglobalparm histinfo pola POLA"] -column 3 -row 4
1964	grid [button $expgui(diffBox).bDCipola -text "Set IPOLA Globally" \
1965	-command "editglobalparm histinfo ipola IPOLA"] -column 4 -row 4
1966	}
1967	if {$expgui(globalmode) == 0} {
1968	grid [frame $expgui(diffBox).d] -column 5 -row 1 -rowspan 3 \
1969	-columnspan 2 -sticky e
1970	} else {
1971	grid [frame $expgui(diffBox).d] -column 4 -row 2 -rowspan 2 \
1972	-columnspan 2 -sticky e
1973	}
1974	grid [label $expgui(diffBox).d.lDamp -text "Damping "] \
1975	-column 1 -row 1
1976	tk_optionMenu $expgui(diffBox).d.om entryvar(ddamp) 0 1 2 3 4 5 6 7 8 9
1977	grid $expgui(diffBox).d.om -column 2 -row 1
1978	grid columnconfigure $expgui(diffBox) 9 -weight 1
1979	grid columnconfigure $expgui(diffBox) 0 -weight 1
1980	update idletasks
1981	# enable traces on entryvar now
1982	set entrycmd(trace) 1
1983	}
1984
1985	# this gets the phase flags as set in the expgui(pflag*) elements
1986	# (linked to phase flag checkbuttons) and the sets the "HST xx NPHAS" flags
1987	# accordingly using SetPhaseFlag
1988	proc GetPhaseFlags {hist} {
1989	global expmap expgui
1990	set plist {}
1991	foreach p $expmap(phaselist) {
1992	if {$expgui(pflag$p)} {lappend plist $p}
1993	}
1994	SetPhaseFlag $hist $plist
1995	incr expgui(changed)
1996	mapexp
1997	}
1998
1999	#-----------------------------------------------------------------------
2000	# populate the Scaling page
2001	#-----------------------------------------------------------------------
2002	proc DisplayFrac {} {
2003	global expgui entrycmd entryvar entrybox expmap
2004
2005	# trap if more than one histogram is selected unless global mode
2006	if {$expgui(globalmode) == 0 && [llength $expgui(curhist)] > 1} {
2007	set expgui(curhist) [lindex $expgui(curhist) 0]
2008	}
2009
2010	# display the selected histograms
2011	$expgui(fracFrame).hs.lbox selection clear 0 end
2012	foreach h $expgui(curhist) {
2013	$expgui(fracFrame).hs.lbox selection set $h
2014	}
2015
2016	# disable traces on entryvar
2017	set entrycmd(trace) 0
2018
2019	# get histogram list
2020	set histlist {}
2021	foreach item $expgui(curhist) {
2022	lappend histlist [lindex $expmap(powderlist) $item]
2023	}
2024
2025	# must have at least one histogram selected here
2026	if {[llength $histlist] == 0} {
2027	foreach var {scale sref sdamp} {
2028	set entrycmd($var) ""
2029	set entryvar($var) ""
2030	}
2031	set parm [grid info $expgui(scaleBox).but1]
2032	if {$parm != ""} {
2033	grid forget $expgui(scaleBox).but1
2034	eval grid $expgui(scaleBox).ent1 $parm
2035	}
2036	# destroy the contents of the frame
2037	set phaseFractf1 $expgui(FracBox).f
2038	eval destroy [winfo children $phaseFractf1]
2039	# reenable traces on entryvar
2040	set entrycmd(trace) 1
2041	return
2042	}
2043
2044	#--------------
2045	# Scale factor
2046	#--------------
2047	if {$expgui(globalmode) != 0} {
2048	foreach var {scale sref sdamp} {
2049	set entrycmd($var) "histinfo [list $histlist] $var"
2050	set entryvar($var) [histinfo [lindex $histlist 0] $var]
2051	}
2052	# reset scale to black
2053	catch {$entrybox(scale) config -fg black}
2054	set parm [grid info $expgui(scaleBox).ent1]
2055	if {$parm != ""} {
2056	grid forget $expgui(scaleBox).ent1
2057	eval grid $expgui(scaleBox).but1 $parm
2058	}
2059	} else {
2060	set hist $histlist
2061	foreach var {scale sref sdamp} {
2062	set entrycmd($var) "histinfo $hist $var"
2063	set entryvar($var) [eval $entrycmd($var)]
2064	}
2065	# reset scale to black
2066	catch {$entrybox(scale) config -fg black}
2067	set parm [grid info $expgui(scaleBox).but1]
2068	if {$parm != ""} {
2069	grid forget $expgui(scaleBox).but1
2070	eval grid $expgui(scaleBox).ent1 $parm
2071	}
2072	}
2073
2074	#----------------
2075	# Phase Fractions
2076	#----------------
2077	set phaseFractf1 $expgui(FracBox).f
2078	# destroy the contents of the frame
2079	eval destroy [winfo children $phaseFractf1]
2080	if {$expgui(globalmode) != 0} {
2081	set txt "Phase Fractions for Histograms: [CompressList $histlist]"
2082	} else {
2083	set txt "Phase Fractions"
2084	}
2085	if $expgui(haveBW) {
2086	$expgui(fracFrame).f1.phaseFrac configure -text $txt
2087	} else {
2088	grid [label $phaseFractf1.txt -anchor center -text $txt] \
2089	-column 0 -row 0 -sticky news
2090	}
2091	# Create the frame inside the canvas, One frame for each Phase.
2092	foreach i {1 2 3 4 5 6 7 8 9} {set phasehistlist($i) ""}
2093	foreach hist $histlist {
2094	foreach i $expmap(phaselist_$hist) {
2095	lappend phasehistlist($i) $hist
2096	}
2097	}
2098	foreach i {1 2 3 4 5 6 7 8 9} {
2099	if {[llength $phasehistlist($i)] == 0} continue
2100	set framePF [frame $phaseFractf1.pF$i -relief groove -bd 4]
2101	grid $framePF -column 0 -row $i -sticky ew
2102	# Label Heading for each phase.
2103	if {$expgui(globalmode) != 0} {
2104	grid [label $framePF.l1 \
2105	-text "Phase $i Hist: [CompressList $phasehistlist($i)]"] \
2106	-column 0 -row 0 -sticky nws
2107	grid [button $framePF.but1 -text "Set Globally" \
2108	-command "editglobalparm hapinfo frac \"Phase $i Fraction\" \
2109	[list $phasehistlist($i)] $i" \
2110	] -column 1 -row 0
2111	} else {
2112	grid [label $framePF.l1 -text "Phase $i"] \
2113	-column 0 -row 0 -sticky nws
2114	grid [entry $framePF.ent -textvariable entryvar(frac$i) -width 15]\
2115	-column 1 -row 0
2116	set entrybox(frac$i) $framePF.ent
2117	}
2118	set entrycmd(frac$i) "hapinfo $hist $i frac"
2119	set entryvar(frac$i) [hapinfo $hist $i frac]
2120	grid [label $framePF.l2 -text " Refine"] \
2121	-column 2 -row 0 -sticky nws
2122	grid [checkbutton $framePF.cb -variable entryvar(frref$i)] \
2123	-column 3 -row 0 -sticky nws
2124	set entrycmd(frref$i) "hapinfo $hist $i frref"
2125	set entryvar(frref$i) [hapinfo $hist $i frref]
2126	grid [label $framePF.l3 -text " Damping"] \
2127	-column 4 -row 0 -sticky nws
2128	tk_optionMenu $framePF.tkOptDamp entryvar(frdamp$i) \
2129	0 1 2 3 4 5 6 7 8 9
2130	set entrycmd(frdamp$i) "hapinfo $hist $i frdamp"
2131	set entryvar(frdamp$i) [hapinfo $hist $i frdamp]
2132	grid $framePF.tkOptDamp -row 0 -sticky nsw -column 5
2133	}
2134	# resize the scroll window to match the actual
2135	update idletasks
2136	$expgui(FracBox) config -scrollregion [grid bbox $expgui(FracBox).f]
2137	$expgui(FracBox) config -width [lindex [grid bbox $expgui(FracBox).f] 2]
2138	update idletasks
2139	# enable traces on entryvar now
2140	set entrycmd(trace) 1
2141	}
2142
2143	#-----------------------------------------------------------------------
2144	# display the profile page
2145	#-----------------------------------------------------------------------
2146	proc DisplayProfile {} {
2147	global expgui entrycmd entryvar entrybox expmap
2148
2149	# trap if more than one histogram is selected unless global mode
2150	if {$expgui(globalmode) == 0 && [llength $expgui(curhist)] > 1} {
2151	set expgui(curhist) [lindex $expgui(curhist) 0]
2152	}
2153	# display the selected histograms
2154	$expgui(profFrame).hs.lbox selection clear 0 end
2155	foreach h $expgui(curhist) {
2156	$expgui(profFrame).hs.lbox selection set $h
2157	}
2158
2159	# destroy the contents of the frame
2160	eval destroy [winfo children $expgui(ProfileBox).f]
2161	# since the next steps can take a while, do a screen update
2162	update idletasks
2163
2164	if {$expgui(globalmode) == 0} {
2165	# must have at least one histogram selected here
2166	if {[llength $expgui(curhist)] == 0} return
2167	# disable traces on entryvar for right now
2168	set entrycmd(trace) 0
2169	set hist [lindex $expmap(powderlist) $expgui(curhist)]
2170	# no defined histograms?
2171	if {$hist == ""} return
2172	# Create one frame for each Phase.
2173	set ind -1
2174	set htype [string range $expmap(htype_$hist) 2 2]
2175	foreach i $expmap(phaselist_$hist) {
2176	incr ind
2177	# Label Heading for each phase.
2178	set ptype [string trim [hapinfo $hist $i proftype]]
2179	if {$expgui(haveBW)} {
2180	grid [TitleFrame $expgui(ProfileBox).f.$i \
2181	-text "Hist $hist -- Phase $i (type $ptype)" \
2182	-relief groove -bd 2] \
2183	-column 0 -row $ind -sticky ew
2184	set ProfileFrame [$expgui(ProfileBox).f.$i getframe]
2185	grid [frame $ProfileFrame.1] \
2186	-column 0 -row 0 -columnspan 10
2187	pack [label $ProfileFrame.1.l \
2188	-text Damping]\
2189	-side left
2190	} else {
2191	grid [frame $expgui(ProfileBox).f.$i -relief groove -bd 4] \
2192	-column 0 -row $ind -sticky ew
2193	set ProfileFrame $expgui(ProfileBox).f.$i
2194	grid [frame $ProfileFrame.1] \
2195	-column 0 -row 0 -columnspan 10 -sticky ew
2196	pack [label $ProfileFrame.1.l \
2197	-text "Phase $i (type $ptype) Damping"]\
2198	-side left
2199	}
2200	tk_optionMenu $ProfileFrame.1.tkOptDamp entryvar(pdamp_$i) \
2201	0 1 2 3 4 5 6 7 8 9
2202	set entrycmd(pdamp_$i) "hapinfo $hist $i pdamp"
2203	set entryvar(pdamp_$i) [hapinfo $hist $i pdamp]
2204	pack $ProfileFrame.1.tkOptDamp -side left
2205	pack [label $ProfileFrame.1.l1 \
2206	-text " Peak cutoff"]\
2207	-side left
2208	pack [entry $ProfileFrame.1.e1 \
2209	-width 10 -textvariable entryvar(pcut_$i)]\
2210	-side left
2211	set entrybox(pcut_$i) $ProfileFrame.1.e1
2212	set entrycmd(pcut_$i) "hapinfo $hist $i pcut"
2213	set entryvar(pcut_$i) [hapinfo $hist $i pcut]
2214
2215	pack [button $ProfileFrame.1.b1 \
2216	-text "Change Type" \
2217	-command "ChangeProfileType $hist $i"]\
2218	-side left
2219
2220	set col -1
2221	set row 1
2222	set nterms [hapinfo $hist $i profterms]
2223	set lbls "dummy [GetProfileTerms $i $hist $ptype]"
2224	for { set num 1 } { $num <= $nterms } { incr num } {
2225	set term {}
2226	catch {set term [lindex $lbls $num]}
2227	if {$term == ""} {set term $num}
2228	incr col
2229	grid [label $ProfileFrame.l${num}_${i} -text "$term"] \
2230	-row $row -column $col
2231	incr col
2232	grid [checkbutton $ProfileFrame.ref${num}_${i} \
2233	-variable entryvar(pref${num}_$i)] -row $row -column $col
2234	set entrycmd(pref${num}_$i) "hapinfo $hist $i pref$num"
2235	set entryvar(pref${num}_$i) [hapinfo $hist $i pref$num]
2236	incr col
2237	grid [entry $ProfileFrame.ent${num}_${i} \
2238	-textvariable entryvar(pterm${num}_$i)\
2239	-width 12] -row $row -column $col
2240	set entrybox(pterm${num}_$i) $ProfileFrame.ent${num}_${i}
2241	set entrycmd(pterm${num}_$i) "hapinfo $hist $i pterm$num"
2242	set entryvar(pterm${num}_$i) [hapinfo $hist $i pterm$num]
2243	if {$col > 6} {set col -1; incr row}
2244	}
2245	}
2246	grid columnconfigure $expgui(ProfileBox).f 0 -weight 1
2247	} else {
2248	# get histogram list
2249	set histlist {}
2250	foreach item $expgui(curhist) {
2251	lappend histlist [lindex $expmap(powderlist) $item]
2252	}
2253	# must have at least one histogram selected here
2254	if {[llength $histlist] == 0} return
2255	# disable traces on entryvar for right now
2256	set entrycmd(trace) 0
2257	# loop through histograms & phases, set up an array by phase & profile type
2258	catch {unset prtyparray histarray phasearray}
2259	foreach hist $histlist {
2260	foreach phase $expmap(phaselist_$hist) {
2261	set prtyp [string trim [hapinfo $hist $phase proftype]]
2262	set key ${prtyp}_$phase
2263	lappend prtyparray($key) $hist
2264	lappend histarray($key) $hist
2265	lappend phasearray($key) $phase
2266	}
2267	}
2268
2269	set ptype ""
2270	set i -1
2271	# loop over all combined phases and profile types, sorted 1st by profile number
2272	foreach key [lsort [array names prtyparray]] {
2273	# split key
2274	scan $key %d_%d prftyp p
2275
2276	if {$ptype != $prftyp \|\| !$expgui(globalphasemode)} {
2277	set ptype $prftyp
2278	set curhistlist $histarray($key)
2279	set curphaslist $phasearray($key)
2280
2281	set hist1 [lindex $curhistlist 0]
2282	set phase1 [lindex $curphaslist 0]
2283	set nterms [hapinfo $hist1 $phase1 profterms]
2284	set htype [string range $expmap(htype_$hist1) 2 2]
2285	set lbls "dummy [GetProfileTerms $phase1 $hist1 $ptype]"
2286	# Create a frame for this type
2287	incr i
2288	set boxtitle "Phase $p, hist [CompressList $histarray($key)]"
2289	if {$expgui(haveBW)} {
2290	grid [TitleFrame $expgui(ProfileBox).f.$i \
2291	-text "(type $ptype)" \
2292	-relief groove -bd 2] \
2293	-column 0 -row $i -sticky ew
2294	set ProfileFrame [$expgui(ProfileBox).f.$i getframe]
2295	grid [frame $ProfileFrame.0] \
2296	-column 0 -row 0 -columnspan 20 -sticky ew
2297	} else {
2298	grid [frame $expgui(ProfileBox).f.$i \
2299	-relief groove -bd 4] \
2300	-column 0 -row $i -sticky ew
2301	set ProfileFrame $expgui(ProfileBox).f.$i
2302	grid [frame $ProfileFrame.0] \
2303	-column 0 -row 0 -columnspan 20 -sticky ew
2304	grid [label $ProfileFrame.0.0 \
2305	-text "Profile Type $ptype "] -row 0 -column 0
2306	}
2307	grid [label $ProfileFrame.0.1 \
2308	-anchor w] -row 0 -column 1
2309	grid [frame $ProfileFrame.1] \
2310	-column 0 -row 1 -columnspan 20 -sticky ew
2311	grid [label $ProfileFrame.1.2 \
2312	-text "Damping"] -row 0 -column 2
2313	tk_optionMenu $ProfileFrame.1.tkOptDamp \
2314	entryvar(pdamp_$i) 0 1 2 3 4 5 6 7 8 9
2315	grid $ProfileFrame.1.tkOptDamp -row 0 -column 3
2316	grid [button $ProfileFrame.1.edit \
2317	-text "Global Edit"] -row 0 -column 4 -sticky w
2318	set entryvar(pdamp_$i) [hapinfo $hist $phase pdamp]
2319	grid [button $ProfileFrame.1.b1 -text "Change Type"] \
2320	-row 0 -column 5 -sticky w
2321	set col -1
2322	set row 2
2323	for { set num 1 } { $num <= $nterms } { incr num } {
2324	set term {}
2325	catch {set term [lindex $lbls $num]}
2326	if {$term == ""} {set term $num}
2327	incr col
2328	grid [label $ProfileFrame.l${num}_${i} \
2329	-text "$term"] -row $row -column $col
2330	incr col
2331	grid [checkbutton $ProfileFrame.ref${num}_${i} \
2332	-variable entryvar(pref${num}_$i)] \
2333	-row $row -column $col
2334	set entryvar(pref${num}_$i) [hapinfo $hist $phase pref$num]
2335	if {$col > 10} {set col -1; incr row}
2336	}
2337	grid columnconfigure $expgui(ProfileBox).f 0 -weight 1
2338	} else {
2339	# add to the current entry
2340	eval lappend curhistlist $histarray($key)
2341	eval lappend curphaslist $phasearray($key)
2342	append boxtitle "\nPhase $p, hist [CompressList $histarray($key)]"
2343	}
2344	$ProfileFrame.0.1 config -text $boxtitle
2345	$ProfileFrame.1.edit config -command "\
2346	EditProfile \"\n$boxtitle\" \
2347	[list $curhistlist] \
2348	[list $curphaslist]"
2349	$ProfileFrame.1.b1 config -command "ChangeProfileType \
2350	[list $curhistlist] [list $curphaslist]"
2351	set entrycmd(pdamp_$i) "hapinfo \
2352	[list $curhistlist] \
2353	[list $curphaslist] pdamp"
2354	for { set num 1 } { $num <= $nterms } { incr num } {
2355	set entrycmd(pref${num}_$i) "hapinfo \
2356	[list $curhistlist] \
2357	[list $curphaslist] pref$num"
2358	}
2359	}
2360	}
2361
2362	# resize the scroll window to match the actual
2363	update idletasks
2364	$expgui(ProfileBox) config -scrollregion [grid bbox $expgui(ProfileBox).f]
2365	$expgui(ProfileBox) config -width [lindex [grid bbox $expgui(ProfileBox).f] 2]
2366	update idletasks
2367	ResizeNotebook
2368	# enable traces on entryvar now
2369	set entrycmd(trace) 1
2370	}
2371
2372	# process the bit settings in the print options
2373	# bitnum -- the number of the bit to be tested/set starting at 0 for the LSBit
2374	proc printsetting {bitnum "action get" "value {}"} {
2375	global entryvar expgui
2376	if {$action == "get"} {
2377	return [expr ([expinfo print] & int(pow(2,$bitnum))) != 0]
2378	} elseif $value {
2379	set newval [expr ([expinfo print] \| int(pow(2,$bitnum)))]
2380	} else {
2381	set newval [expr ([expinfo print] & ~int(pow(2,$bitnum)))]
2382	}
2383	expinfo print set $newval
2384	set expgui(printopt) "Print Options ([expinfo print])"
2385	}
2386
2387	# need to respond to mouse presses -- control variable associated with extract Fobs
2388	# and set the LeBail extraction flags
2389	proc SetupExtractHist {} {
2390	global expgui entrycmd entryvar expmap
2391
2392	# display the selected histograms
2393	$expgui(lsFrame).hs.lbox selection clear 0 end
2394	foreach h $expgui(curhist) {
2395	$expgui(lsFrame).hs.lbox selection set $h
2396	}
2397
2398	# get histogram list
2399	set histlist {}
2400	foreach item $expgui(curhist) {
2401	set hist [lindex $expmap(powderlist) $item]
2402	if {$hist != ""} {lappend histlist $hist}
2403	}
2404	set entrycmd(fobsextract) "histinfo [list $histlist] foextract"
2405	if {[llength $histlist] == 0 \|\| [string trim $histlist] == ""} {
2406	set entrycmd(LBdamp) ""
2407	foreach phase {1 2 3 4 5 6 7 8 9} {
2408	$expgui(FobsExtractFrame).l$phase config -fg grey
2409	set expgui(Fextract$phase) {}
2410	foreach item $expgui(ExtractSettingsRadiobuttons) {
2411	${item}$phase config -state disabled -bd 1
2412	}
2413	}
2414	} elseif {[llength $histlist] == 1} {
2415	# disable traces on entryvar
2416	set entrycmd(trace) 0
2417	set entryvar(fobsextract) [histinfo $histlist foextract]
2418	set entrycmd(LBdamp) "histinfo $histlist LBdamp"
2419	set entryvar(LBdamp) [histinfo $histlist LBdamp]
2420	foreach phase {1 2 3 4 5 6 7 8 9} {
2421	# is the phase present?
2422	if {[lsearch -exact $expmap(phaselist_$histlist) $phase] == -1} {
2423	$expgui(FobsExtractFrame).l$phase config -fg grey
2424	set expgui(Fextract$phase) {}
2425	foreach item $expgui(ExtractSettingsRadiobuttons) {
2426	${item}$phase config -state disabled -bd 1
2427	}
2428	} else {
2429	$expgui(FobsExtractFrame).l$phase config -fg black
2430	foreach item $expgui(ExtractSettingsRadiobuttons) {
2431	${item}$phase config -state normal -bd 2
2432	}
2433	set expgui(Fextract$phase) [hapinfo $histlist $phase extmeth]
2434	}
2435	}
2436	} elseif {[llength $histlist] > 1} {
2437	# disable traces on entryvar
2438	set entrycmd(LBdamp) "histinfo [list $histlist] LBdamp"
2439	set entryvar(LBdamp) [histinfo [lindex $histlist 0] LBdamp]
2440	set entrycmd(trace) 0
2441	# multiple histograms need phases in any histogram
2442	foreach phase {1 2 3 4 5 6 7 8 9} {
2443	set gotphase($phase) 0
2444	}
2445	foreach hist $histlist {
2446	foreach phase $expmap(phaselist_$hist) {
2447	set gotphase($phase) 1
2448	}
2449	}
2450	foreach phase {1 2 3 4 5 6 7 8 9} {
2451	set expgui(Fextract$phase) {}
2452	if $gotphase($phase) {
2453	$expgui(FobsExtractFrame).l$phase config -fg black
2454	foreach item $expgui(ExtractSettingsRadiobuttons) {
2455	${item}$phase config -state normal -bd 2
2456	}
2457	} else {
2458	$expgui(FobsExtractFrame).l$phase config -fg grey
2459	foreach item $expgui(ExtractSettingsRadiobuttons) {
2460	${item}$phase config -state disabled -bd 1
2461	}
2462	}
2463	}
2464	}
2465	# reenable traces
2466	set entrycmd(trace) 1
2467	}
2468	# respond to a change in the fobs extraction method for a phase
2469	# force the main extraction flag on, if fobs extraction is selected for any phase
2470	proc HistExtractSet {phase} {
2471	global expgui entryvar expmap
2472	foreach item $expgui(curhist) {
2473	lappend histlist [lindex $expmap(powderlist) $item]
2474	}
2475	hapinfo $histlist $phase extmeth set $expgui(Fextract$phase)
2476	incr expgui(changed)
2477	if {$expgui(Fextract$phase) != 0} {set entryvar(fobsextract) 1}
2478	}
2479	#---------------------------- Global Edit Functions ------------------------
2480	proc editbackground {} {
2481	global expgui expmap entrycmd
2482	set histlist {}
2483	foreach n $expgui(curhist) {
2484	lappend histlist [lindex $expmap(powderlist) $n]
2485	}
2486	if {[llength $histlist] == 0} return
2487
2488	set w .back
2489	catch {destroy $w}
2490	toplevel $w -bg beige
2491	if {$expgui(globalmode) != 0} {
2492	wm title $w "Global Edit Background"
2493	} else {
2494	wm title $w "Edit Background"
2495	}
2496
2497	pack [frame $w.0 -bd 6 -relief groove -bg beige \
2498	] -side top -expand yes -fill both
2499	if {[llength $histlist] > 1} {
2500	grid [label $w.0.a \
2501	-text "Setting background terms for histograms [CompressList $histlist]" \
2502	-bg beige] -row 0 -column 0 -columnspan 10
2503	} else {
2504	grid [label $w.0.a \
2505	-text "Setting background terms for histogram $histlist" \
2506	-bg beige] -row 0 -column 0 -columnspan 4
2507	grid [button $w.0.bkg -text "Fit Background\nGraphically" \
2508	-command "QuitEditBackground $w; bkgedit $histlist"] \
2509	-row 0 -column 4 -rowspan 2
2510	grid columnconfig $w.0 0 -weight 1
2511	grid columnconfig $w.0 4 -weight 1
2512	}
2513	set hist [lindex $histlist 0]
2514	grid [label $w.0.b -text "Function type" -bg beige] -row 1 -column 0 -sticky e
2515
2516	# disable traces on expgui(backtype) & expgui(backterms) now
2517	set entrycmd(trace) 0
2518
2519	# number of terms
2520	set expgui(backtype) [histinfo $hist backtype]
2521	set expgui(orig_backtype) $expgui(backtype)
2522	set expgui(prev_backtype) $expgui(backtype)
2523	set typemenu [tk_optionMenu $w.0.type expgui(backtype) null]
2524	$typemenu delete 0 end
2525	foreach item {
2526	"1 - Shifted Chebyschev"
2527	"2 - Cosine Fourier series"
2528	"3 - Radial distribution peaks"
2529	"4 - Power series in Q**2n/n!"
2530	"5 - Power series in n!/Q**2n"
2531	"6 - Power series in Q2n/n! and n!/Q2n"
2532	"7 - Linear interpolation function"
2533	"8 - Reciprocal interpolation function"
2534	} {
2535	set val [lindex $item 0]
2536	$typemenu insert end radiobutton -variable expgui(backtype) \
2537	-label $item -value $val
2538	}
2539
2540	grid $w.0.type -row 1 -column 1
2541	grid [label $w.0.c -text " Number of terms" -bg beige] -row 1 -column 2
2542
2543	# function type
2544	set expgui(backterms) [histinfo $hist backterms]
2545	set expgui(orig_backterms) $expgui(backterms)
2546	set list {}; for {set i 1} {$i <= 36} {incr i} {lappend list $i}
2547	eval tk_optionMenu $w.0.terms expgui(backterms) $list
2548	grid $w.0.terms -row 1 -column 3
2549	# enable traces on expgui(backtype) & expgui(backterms) now
2550	set entrycmd(trace) 1
2551
2552	#set background terms
2553	for {set num 1 } { $num <= 36 } { incr num } {
2554	set var "bterm$num"
2555	set expgui($var) {}
2556	set expgui(orig_$var) {}
2557	}
2558	if {[llength $histlist] == 1} {
2559	for {set num 1 } { $num <= $expgui(backterms) } { incr num } {
2560	set var "bterm$num"
2561	set expgui($var) [histinfo $histlist $var]
2562	set expgui(orig_$var) $expgui($var)
2563	}
2564	}
2565
2566	pack [frame $w.1 -bd 6 -relief groove -bg beige] -side top \
2567	-expand yes -fill both
2568	ShowBackTerms $w.1
2569
2570	set expgui(temp) {}
2571	pack [frame $w.b -bg beige] -fill x -expand yes -side top
2572	grid [button $w.b.2 -text Set -command "destroy $w"] -row 0 -column 1
2573	grid [button $w.b.3 -text Quit \
2574	-command "QuitEditBackground $w"] -row 0 -column 2
2575	grid [button $w.b.help -text Help -bg yellow \
2576	-command "MakeWWWHelp expgui3.html EditBackground"] \
2577	-row 0 -column 4
2578	grid columnconfig $w.b 0 -weight 1
2579	grid columnconfig $w.b 3 -weight 1
2580	bind $w <Key-F1> "MakeWWWHelp expgui3.html EditBackground"
2581	bind $w <Return> "destroy $w"
2582
2583	# force the window to stay on top
2584	putontop $w
2585
2586	focus $w.b.2
2587	tkwait window $w
2588	afterputontop
2589
2590	if {$expgui(temp) != ""} return
2591
2592	if {$expgui(orig_backtype) != $expgui(backtype)} {
2593	histinfo $histlist backtype set $expgui(backtype)
2594	incr expgui(changed)
2595	}
2596	if {$expgui(orig_backterms) != $expgui(backterms)} {
2597	histinfo $histlist backterms set $expgui(backterms)
2598	incr expgui(changed)
2599	}
2600	for {set num 1 } { $num <= $expgui(backterms) } { incr num } {
2601	set var "bterm$num"
2602	if {$expgui(orig_$var) != $expgui($var)} {
2603	histinfo $histlist $var set $expgui($var)
2604	incr expgui(changed)
2605	}
2606	}
2607
2608	if {$expgui(globalmode) == 0} {
2609	set expgui(backtypelbl) "Function type [histinfo $hist backtype]"
2610	set expgui(backtermlbl) "([histinfo $hist backterms] terms)"
2611	}
2612	}
2613
2614	trace variable expgui(backterms) w ChangeBackTerms
2615	proc ChangeBackTerms {a b c} {
2616	global entrycmd expgui
2617	if !$entrycmd(trace) return
2618	ShowBackTerms .back.1
2619	}
2620
2621	trace variable expgui(backtype) w ChangeBackType
2622	# reset the terms to 1, 0, 0... when the number of terms increase
2623	proc ChangeBackType {a b c} {
2624	global entrycmd expgui
2625	if !$entrycmd(trace) return
2626	if {$expgui(prev_backtype) == $expgui(backtype)} return
2627	set expgui(prev_backtype) $expgui(backtype)
2628	for {set num 1 } { $num <= $expgui(backterms) } { incr num } {
2629	set var "bterm$num"
2630	if {$num == 1} {
2631	set expgui($var) 1.0
2632	} else {
2633	set expgui($var) 0.0
2634	}
2635	}
2636	}
2637
2638	proc ShowBackTerms {w } {
2639	global expgui expmap
2640	# destroy the contents of the frame
2641	eval destroy [winfo children $w]
2642	set histlist {}
2643	foreach n $expgui(curhist) {
2644	lappend histlist [lindex $expmap(powderlist) $n]
2645	}
2646	set widgetsPerRow 4
2647	for {set rows 2; set num 1 } { $num <= $expgui(backterms) } { incr rows } {
2648	for {set cols 0} { (2*$widgetsPerRow > $cols) && ($num <= $expgui(backterms)) } { incr num } {
2649	set var "bterm$num"
2650	grid [label $w.l$num -text $num -bg beige] \
2651	-row $rows -column $cols -sticky nes
2652	incr cols
2653	grid [entry $w.e$num -width 15 -textvariable expgui($var) \
2654	] -row $rows -column $cols -sticky news
2655	incr cols
2656	}
2657	}
2658	}
2659
2660	proc QuitEditBackground {w} {
2661	global expgui
2662	# lets find out if anything changed
2663	set changed 0
2664	if {$expgui(orig_backtype) != $expgui(backtype)} {
2665	set changed 1
2666	}
2667	if {$expgui(orig_backterms) != $expgui(backterms)} {
2668	set changed 1
2669	}
2670	for {set num 1 } { $num <= $expgui(backterms) } { incr num } {
2671	set var "bterm$num"
2672	if {$expgui(orig_$var) != $expgui($var)} {
2673	set changed 1
2674	break
2675	}
2676	}
2677	if $changed {
2678	set decision [tk_dialog .changes "Abandon Changes" \
2679	"You have made changes to the background. Ok to abandon changes?" \
2680	warning 0 Abandon Keep]
2681	if !$decision {
2682	set expgui(temp) "Quit"
2683	destroy $w
2684	}
2685	} else {
2686	set expgui(temp) "Quit"
2687	destroy $w
2688	}
2689	}
2690
2691	# this probably needs work
2692	proc editglobalparm {cmd variable title "histlist {}" "phase {}"} {
2693	global expgui expmap
2694	set w .global
2695	catch {destroy $w}
2696	toplevel $w -bg beige
2697	wm title $w "Edit Global Parameter"
2698	set expgui(temp) {}
2699	if {[llength $histlist] == 0} {
2700	set hist {}
2701	foreach n $expgui(curhist) {
2702	lappend hist [lindex $expmap(powderlist) $n]
2703	}
2704	} else {
2705	set hist $histlist
2706	}
2707	pack [frame $w.0 -bd 6 -relief groove -bg beige] \
2708	-side top -expand yes -fill both
2709	grid [label $w.0.a -text "Setting $title for histograms [CompressList $hist]"\
2710	-bg beige] \
2711	-row 0 -column 0 -columnspan 10
2712	grid [entry $w.0.b -textvariable expgui(temp)] \
2713	-row 1 -column 0
2714
2715
2716	pack [frame $w.b -bg beige] -fill x -expand yes -side top
2717	pack [button $w.b.2 -text Set -command "destroy $w"] -side left
2718	pack [button $w.b.3 -text Quit -command "set expgui(temp) {}; destroy $w"] -side left
2719	pack [button $w.b.help -text Help -bg yellow \
2720	-command "MakeWWWHelp expgui3.html EditParm"] -side right
2721	bind $w <Key-F1> "MakeWWWHelp expgui3.html EditParm"
2722	bind $w <Return> "destroy $w"
2723
2724	# force the window to stay on top
2725	putontop $w
2726	focus $w.b.2
2727	tkwait window $w
2728	afterputontop
2729
2730	if {$expgui(temp) != ""} {
2731	foreach h $hist {
2732	if {$cmd == "histinfo"} {
2733	histinfo $h $variable set $expgui(temp)
2734	incr expgui(changed)
2735	if $expgui(debug) {
2736	puts "histinfo $h $variable set $expgui(temp)"
2737	}
2738	} elseif {$cmd == "hapinfo"} {
2739	hapinfo $h $phase $variable set $expgui(temp)
2740	incr expgui(changed)
2741	if $expgui(debug) {
2742	puts "hapinfo $phase $h $variable set $expgui(temp)"
2743	}
2744	} else {
2745	error "$cmd unimplemented"
2746	}
2747	}
2748	}
2749	}
2750
2751	proc EditProfile {title histlist phaselist} {
2752	global expgui expmap entrycmd
2753	set w .back
2754	catch {destroy $w}
2755	toplevel $w -bg beige
2756	wm title $w "Global Edit Profile"
2757	set hist [lindex $histlist 0]
2758	set phase [lindex $phaselist 0]
2759	set ptype [string trim [hapinfo $hist $phase proftype]]
2760	set htype [string range $expmap(htype_$hist) 2 2]
2761	set nterms [hapinfo $hist $phase profterms]
2762
2763	pack [frame $w.0 -bd 6 -relief groove -bg beige \
2764	] -side top -expand yes -fill both
2765	grid [label $w.0.a \
2766	-text "Setting profile terms: $title" \
2767	-bg beige] -row 0 -column 0 -columnspan 10
2768	grid [label $w.0.b -text "Function type $ptype" -bg beige] -row 1 -column 0
2769	grid [label $w.0.c -text " Peak cutoff" -bg beige] -row 1 -column 3
2770	grid [entry $w.0.d -width 10 ] -row 1 -column 4
2771	set entrylist {}
2772	lappend entrylist "pcut $w.0.d"
2773
2774	set col -1
2775	set row 1
2776	set lbls "dummy [GetProfileTerms $phase $hist $ptype]"
2777	pack [frame $w.1 -bd 6 -relief groove -bg beige \
2778	] -side top -expand yes -fill both
2779	for { set num 1 } { $num <= $nterms } { incr num } {
2780	set term {}
2781	catch {set term [lindex $lbls $num]}
2782	if {$term == ""} {set term $num}
2783	incr col
2784	grid [label $w.1.l${num} -text "$term" -bg beige] \
2785	-row $row -column $col
2786	incr col
2787	grid [entry $w.1.ent${num} \
2788	-width 14] -row $row -column $col
2789	lappend entrylist "pterm$num $w.1.ent${num}"
2790	if {$col > 6} {set col -1; incr row}
2791	}
2792	pack [frame $w.b -bg beige] -fill x -expand yes -side top
2793	grid [button $w.b.2 -text Set \
2794	-command "SetEditProfile [list $entrylist] [list $phaselist] \
2795	[list $histlist] $w"] -row 0 -column 1
2796	grid [button $w.b.3 -text Quit \
2797	-command "QuitEditProfile $w [list $entrylist]"] -row 0 -column 2
2798	grid [button $w.b.help -text Help -bg yellow \
2799	-command "MakeWWWHelp expgui5.html GlobalEdit"] \
2800	-row 0 -column 4
2801	grid columnconfig $w.b 0 -weight 1
2802	grid columnconfig $w.b 3 -weight 1
2803	bind $w <Key-F1> "MakeWWWHelp expgui5.html GlobalEdit"
2804	bind $w <Return> "QuitEditProfile $w [list $entrylist]"
2805
2806	# force the window to stay on top
2807	putontop $w
2808	focus $w.b.2
2809	tkwait window $w
2810	afterputontop
2811	}
2812
2813	proc SetEditProfile {entrylist phaselist histlist w} {
2814	global expgui
2815	foreach item $entrylist {
2816	set value [ [lindex $item 1] get ]
2817	if {$value != ""} {
2818	hapinfo $histlist $phaselist [lindex $item 0] set $value
2819	incr expgui(changed)
2820	if $expgui(debug) {
2821	puts "hapinfo [list $phaselist] [list $histlist] [lindex $item 0] set $value"
2822	}
2823	}
2824	}
2825	destroy $w
2826	}
2827
2828	proc QuitEditProfile {w entrylist} {
2829	global expgui
2830	# lets find out if anything changed
2831	set changed 0
2832	foreach item $entrylist {
2833	if {[ [lindex $item 1] get ] != ""} {set changed 1; break}
2834	}
2835	if $changed {
2836	set decision [tk_dialog .changes "Abandon Changes" \
2837	"You have made changes to the Profile. Ok to abandon changes?" \
2838	warning 0 Abandon Keep]
2839	if !$decision {destroy $w}
2840	} else {
2841	destroy $w
2842	}
2843	}
2844
2845	# this is called to change the absorption correction mode and to
2846	# change the absorption correction model.
2847	proc editabsorption {} {
2848	global expgui expmap
2849	set histlist {}
2850	foreach n $expgui(curhist) {
2851	lappend histlist [lindex $expmap(powderlist) $n]
2852	}
2853	if {[llength $histlist] == 0} return
2854
2855	set w .abs
2856	catch {destroy $w}
2857	toplevel $w -bg beige
2858	if {$expgui(globalmode) != 0} {
2859	wm title $w "Global Edit Absorption/Reflectivity"
2860	} else {
2861	wm title $w "Edit Absorption/Reflectivity"
2862	}
2863
2864	pack [frame $w.0 -bd 6 -relief groove -bg beige \
2865	] -side top -expand yes -fill both
2866	if {[llength $histlist] > 1} {
2867	grid [label $w.0.a \
2868	-text "Changing settings for histograms [CompressList $histlist]" \
2869	-bg beige] -row 0 -column 0 -columnspan 10
2870	} else {
2871	grid [label $w.0.a \
2872	-text "Changing settings for histogram $histlist" \
2873	-bg beige] -row 0 -column 0 -columnspan 4
2874	#grid columnconfig $w.0 4 -weight 1
2875	}
2876	grid rowconfig $w.0 1 -min 10
2877	set hist [lindex $histlist 0]
2878
2879	grid [label $w.0.lb1 -text "Absorption Coefficient(s)" -bg beige] \
2880	-row 2 -column 1 -columnspan 2
2881	grid [label $w.0.lb1a -text "1" -bg beige] -row 3 -column 1
2882	set expgui(abs2box1) $w.0.lb2a
2883	grid [label $w.0.lb2a -text "2" -bg beige] -row 3 -column 2
2884	grid [label $w.0.lb3 -text Absorption\nFunction -bg beige] \
2885	-row 2 -column 6 -rowspan 2 -columnspan 2
2886	grid [entry $w.0.ent1 -textvariable expgui(abscor1) -width 15] \
2887	-row 4 -column 1
2888	set expgui(abs2box2) $w.0.ent2
2889	grid [entry $w.0.ent2 -textvariable expgui(abscor2) -width 15] \
2890	-row 4 -column 2
2891	trace vdelete expgui(abstype) w AbsSetoptmsg
2892	eval tk_optionMenu $w.0.m1 expgui(abstype) 0 1 2 3 4
2893	trace variable expgui(abstype) w AbsSetoptmsg
2894	grid $w.0.m1 -row 4 -column 6 -columnspan 2
2895	grid [label $w.0.lb8 -textvariable expgui(opttxt) -bg beige \
2896	-wrap 300 -justify left] -row 5 -column 1 -sticky ne -columnspan 7
2897	grid rowconfig $w.0 5 -min 100
2898	# set the values, note the trace on abstype
2899	foreach var {abscor1 abscor2 abstype} {
2900	set expgui($var) [histinfo $hist $var]
2901	}
2902
2903	pack [frame $w.b -bg beige] -fill x -expand yes -side top
2904	grid [button $w.b.2 -text Set -command "AbsSaveEdit $w [list $histlist]"] \
2905	-row 0 -column 1
2906	grid [button $w.b.3 -text Quit \
2907	-command "destroy $w"] -row 0 -column 2
2908	grid [button $w.b.help -text Help -bg yellow \
2909	-command "MakeWWWHelp expgui3.html EditAbsorption"] \
2910	-row 0 -column 4
2911	grid columnconfig $w.b 0 -weight 1
2912	grid columnconfig $w.b 3 -weight 1
2913	bind $w <Key-F1> "MakeWWWHelp expgui3.html EditAbsorption"
2914	bind $w <Return> "destroy $w"
2915
2916	# force the window to stay on top
2917	putontop $w
2918
2919	focus $w.b.2
2920	tkwait window $w
2921	afterputontop
2922	}
2923
2924	proc AbsSetoptmsg {args} {
2925	global expgui
2926	array set opttxt {
2927	0 "Correction for cylindrical samples [Lobanov & Alte da Veiga]. OK for all data types, but not for Bragg-Brentano flat-plate geometry. Set term 1 to muR/lambda (TOF: muR for lambda=1). For CW x-ray/neutron, do not refine!"
2928	1 "Wavelength-dependent correction for container penetration. Use with TOF & Energy Disp x-ray only."
2929	2 "Surface roughness correction [Pitschke, Hermann & Muttern]. Use with flat-plate reflection geometry (usually Bragg-Brentano) only."
2930	3 "Surface roughness correction, [Suortti]. Use with flat-plate reflection geometry (usually Bragg-Brentano) only."
2931	4 "Flat plate samples in transmission mode. OK for all data types, but not Bragg-Brentano geometry. Term 2 is angle w/r to beam (usually 0). For CW, do not refine."
2932	}
2933	set expgui(opttxt) ""
2934	catch {set expgui(opttxt) [set opttxt($expgui(abstype))]}
2935	switch $expgui(abstype) {
2936	0 -
2937	1 {
2938	$expgui(abs2box1) config -fg gray
2939	$expgui(abs2box2) config -state disabled -fg gray
2940	}
2941	2 -
2942	3 -
2943	4 {
2944	$expgui(abs2box1) config -fg black
2945	$expgui(abs2box2) config -state normal -fg black
2946	}
2947	default {
2948	set expgui(opttxt) "Please select an absorption function"
2949	}
2950	}
2951	}
2952	proc AbsSaveEdit {top histlist} {
2953	global expgui expmap
2954	# sanity check: look at the histogram type
2955	set h [lindex $histlist 0]
2956	if {[string range $expmap(htype_$h) 2 2] == "T"} {set flag 1}
2957	if {[string range $expmap(htype_$h) 1 2] == "NC"} {set flag 2}
2958	if {[string range $expmap(htype_$h) 1 2] == "XC" && \
2959	[histinfo $h lam2] != 0.0} {set flag 3}
2960	if {[string range $expmap(htype_$h) 1 2] == "XC" && \
2961	[histinfo $h lam2] == 0.0} {set flag 4}
2962	if {[string range $expmap(htype_$h) 1 2] == "XE"} {set flag 5}
2963
2964	set msg {}
2965	if {$expgui(abstype) == 0 && ($flag == 3 \|\| $flag == 4)} {
2966	set msg "Mode 0 is appropriate for cylindrical (Debye-Scherrer) geometry only"
2967	} elseif {$expgui(abstype) == 1 && ($flag != 1 && $flag != 5)} {
2968	set msg "Mode 1 is appropriate for wavelength-dispersive (TOF/E.D. X-ray) data only"
2969	} elseif {($expgui(abstype) == 2 \|\| $expgui(abstype) == 3) \
2970	&& $flag != 3 && $flag != 4} {
2971	set msg "Mode 1 is appropriate for reflection geometry flat-plate (typically Bragg-Brentano) data only"
2972	} elseif {$expgui(abstype) == 4 && $flag <= 3} {
2973	set msg "Mode 4 is appropriate for flat-plate samples in transmission"
2974	}
2975	if {$msg != ""} {
2976	set result [\
2977	MyMessageBox -parent $top -title "Sanity check" \
2978	-type okcancel -default cancel \
2979	-icon warning -helplink "expgui3.html AbsorptionSanity" \
2980	-message "$msg -- are you sure you want to do this?"]
2981	if {$result == "cancel"} return
2982	}
2983
2984	# validate abscor1 & abscor2 (if needed)
2985	set msg {}
2986	if {![validreal expgui(abscor1) 15 8]} {
2987	set msg "Term 1 is invalid"
2988	}
2989	if {$expgui(abstype) > 1} {
2990	if {![validreal expgui(abscor2) 15 8]} {
2991	if {$msg != ""} {append msg "\n"}
2992	append msg "Term 2 is invalid"
2993	}
2994	}
2995	if {$msg != ""} {
2996	MyMessageBox -parent $top -title "Entry error" \
2997	-type ok -default ok \
2998	-icon warning -helplink "" \
2999	-message "Invalid data entered. Please correct.\n$msg"
3000	return
3001	}
3002
3003	histinfo $histlist abstype set $expgui(abstype)
3004	histinfo $histlist abscor1 set $expgui(abscor1)
3005	if {$expgui(abstype) > 1} {
3006	histinfo $histlist abscor2 set $expgui(abscor2)
3007	} else {
3008	histinfo $histlist abscor2 set 0.
3009	}
3010	# turn off refinement, just in case they didn't read
3011	if {($expgui(abstype) == 0 \|\| $expgui(abstype) == 1 \|\| $expgui(abstype) == 4) \
3012	&& ($flag != 1 && $flag != 5)} {
3013	histinfo $histlist absref set 0
3014	}
3015	incr expgui(changed)
3016	destroy $top
3017	}
3018
3019	##############################################################################
3020	## #############################################
3021	## END OF THE PROCEDURES SECTION #############################################
3022	## #############################################
3023	##############################################################################
3024
3025	# <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
3026	# <<<<<<<<<<<<<<<<<<<<<<<<<<<<<< <<<<<<<<<<<<<<<<<<<
3027	# <<<<<<<<<<<<<<<<<<<<<<<<<<<<<< BEGIN: GUI SECTION >>>>>>>>>>>>>>>>>>>
3028	# >>>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>
3029	# >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
3030	# A frame for menu items at top of display
3031	set expgui(fm) [frame .fm -relief raised -borderwidth 2 -width 150 -height 40]
3032	# Pack the menu frame.
3033	pack $expgui(fm) -fill x -side top -anchor n
3034
3035	# create a button bar
3036	pack [frame .bar -relief raised -bd 2 -bg beige] -fill x -side top -anchor n
3037
3038	# Creating the notebook and panes
3039
3040	# create an array element describing each notebook page (used with BW only)
3041	# element 0 -- pane name
3042	# 1 -- Label on frame
3043	# 2 -- initialization command
3044	# 3 -- update command
3045	# 4 -- 0/1 Use 1 if pane should be disabled in when all histograms
3046	# are selected in global mode, 0 otherwise
3047	# 5 -- Web page for pane
3048	# 6 -- name anchor on Web page for pane
3049	set expgui(notebookpagelist) {
3050	{lsFrame "LS Controls" \
3051	"" \
3052	SetupExtractHist \
3053	0 expgui1.html ""}
3054	{phaseFrame Phase \
3055	"" \
3056	{SelectOnePhase $expgui(curPhase)} \
3057	0 expgui2.html ""}
3058	{histFrame Histogram \
3059	MakeHistPane \
3060	DisplayHistogram \
3061	1 expgui3.html ""}
3062	{fracFrame Scaling \
3063	MakeScalingPane \
3064	DisplayFrac \
3065	0 expgui4.html ""}
3066	{profFrame Profile \
3067	MakeProfilePane \
3068	DisplayProfile \
3069	1 expgui5.html ""}
3070	{consFrame Constraints \
3071	"source [file join $expgui(scriptdir) atomcons.tcl]; MakeConstraintsPane" \
3072	DisplayConstraintsPane \
3073	0 expgui6.html ""}
3074	{orientFrame "MD Pref Orient" \
3075	MakeOrientPane \
3076	DisplayOrient \
3077	0 expgui7.html MD}
3078	{odfFrame "SH Pref Orient" \
3079	"source [file join $expgui(scriptdir) odf.tcl]; MakeODFPane" \
3080	DisplayODFPane \
3081	0 expgui7.html ODF}
3082	}
3083
3084	if $expgui(haveBW) {
3085	pack [NoteBook .n -bd 2] -expand yes -fill both
3086	# this should not be needed, but for some reason NoteBook is not
3087	# using the optionDB
3088	catch {.n configure -font [option get .n font Canvas]}
3089	foreach item $expgui(notebookpagelist) {
3090	set frm [lindex $item 0]
3091	set expgui($frm) [\
3092	.n insert end $frm -text [lindex $item 1] \
3093	-createcmd "set expgui(pagenow) $frm; [lindex $item 2]" \
3094	-raisecmd "set expgui(pagenow) $frm; [lindex $item 3]"]
3095
3096	# at this time expgui(frameactionlist) is generated
3097	# from expgui(notebookpagelist), but in the future it might
3098	# make sense to use expgui(notebookpagelist) directly
3099	lappend expgui(frameactionlist) "$frm [list [lindex $item 3]]"
3100
3101	# panes to disable in global "all" mode
3102	if {[lindex $item 4]} {
3103	lappend expgui(GlobalModeAllDisable) \
3104	"$frm \{.n itemconfigure $frm\}"
3105	}
3106	}
3107	} else {
3108	Notebook:create .n \
3109	-pages {lsFrame phaseFrame histFrame fracFrame profFrame}
3110	pack .n -anchor w -fill both -expand yes
3111	foreach item {lsFrame phaseFrame histFrame fracFrame profFrame \
3112	orientFrame} \
3113	page {"LS Controls" Phase Histogram Scaling Profile \
3114	"MD Pref Orient"} {
3115	set expgui($item) [Notebook:frame .n $item]
3116	Notebook:pageconfig .n $item -command "InitPage $item" -title $page
3117	}
3118	lappend expgui(frameactionlist) "lsFrame SetupExtractHist"
3119	lappend expgui(frameactionlist) "phaseFrame {DisplayAllAtoms $expgui(curPhase) noreset}"
3120	lappend expgui(frameactionlist) "histFrame DisplayHistogram"
3121	lappend expgui(frameactionlist) "fracFrame DisplayFrac"
3122	lappend expgui(frameactionlist) "profFrame DisplayProfile"
3123	lappend expgui(frameactionlist) "orientFrame DisplayOrient"
3124	set expgui(GlobalModeAllDisable) {}
3125	lappend expgui(GlobalModeAllDisable) "histFrame {Notebook:pageconfig .n histFrame}"
3126	lappend expgui(GlobalModeAllDisable) "profFrame {Notebook:pageconfig .n profFrame}"
3127	}
3128
3129	# this is used to bring up the selected frame
3130	proc RaisePage {nextpage} {
3131	global expgui
3132	if $expgui(haveBW) {
3133	set expgui(pagenow) $nextpage
3134	.n see $nextpage
3135	.n raise $nextpage
3136	} else {
3137	Notebook:raise .n $nextpage
3138	InitPage $nextpage
3139	}
3140	}
3141	# this is only called when BWidget is not in use
3142	proc InitPage {nextpage} {
3143	global expgui
3144	set expgui(pagenow) $nextpage
3145	UpdateCurrentPage
3146	}
3147	# resize the notebook to fit all the tabs and the largest page
3148	proc ResizeNotebook {} {
3149	global expgui
3150	if {$expgui(haveBW)} {
3151	.n compute_size
3152	} else {
3153	Notebook:resize .n
3154	}
3155	}
3156
3157	#----------------------------------------------------------------------------
3158	proc MakePhasePane {} {
3159	#\/ \/ \/ \/ \/ \/ \/ BEGINNING OF PHASE PANE CODE \/ \/ \/ \/ \/ \/ \/
3160	global expgui entryvar entrybox entrycmd
3161	frame $expgui(phaseFrame).top
3162	set frameLatt [frame $expgui(phaseFrame).frameLatt]
3163	# This is a big frame in the Phase notebook pane to hold atomic data.
3164	set fbig [frame $expgui(phaseFrame).fbig -width 180 \
3165	-relief raised -borderwidth 4 -class Coord]
3166	# This is a frame just below the big frame: for edits
3167	set frame3 [frame $expgui(phaseFrame).frame3 -width 100 \
3168	-relief raised -borderwidth 4 -bg $expgui(bkgcolor1)]
3169
3170	grid $expgui(phaseFrame).top -sticky news -row 0 -column 0
3171	grid $frameLatt -sticky news -row 2 -column 0
3172	grid $fbig -sticky news -row 3 -column 0
3173	# give extra space to the atoms box
3174	grid columnconfigure $expgui(phaseFrame) 0 -weight 1
3175	grid rowconfigure $expgui(phaseFrame) 3 -weight 1
3176	grid $frame3 -sticky news -row 4 -column 0
3177	grid columnconfigure $expgui(phaseFrame) 0 -weight 1
3178	grid rowconfigure $expgui(phaseFrame) 3 -weight 1
3179	grid [frame $expgui(phaseFrame).top.ps] -column 0 -row 0 -sticky w
3180	# this is where the buttons will go
3181	pack [label $expgui(phaseFrame).top.ps.0 -text "No Phases"] -side left
3182
3183	grid [label $expgui(phaseFrame).top.lA -text title: \
3184	-fg blue ] -column 1 -row 0 -sticky e
3185	grid [entry $expgui(phaseFrame).top.lB -textvariable entryvar(phasename) \
3186	-fg blue -width 45] -column 2 -row 0 -sticky e
3187	grid columnconfigure $expgui(phaseFrame).top 1 -weight 1
3188	# ------------- Lattice Parameter Box ------------------
3189	set row 0
3190	foreach col {2 4 6} var {a b c} lbl {a b c} {
3191	grid [label $frameLatt.l$var -text $lbl] \
3192	-column $col -row $row -padx 5 -sticky e
3193	incr col
3194	grid [entry $frameLatt.e$var -textvariable entryvar($var) -width 10] \
3195	-column $col -row $row -padx 5
3196	set entrybox($var) $frameLatt.e$var
3197	}
3198	incr row
3199	foreach col {2 4 6} var {alpha beta gamma} lbl {a b g} {
3200	grid [label $frameLatt.l$var -text $lbl] \
3201	-column $col -row $row -padx 5 -sticky e
3202	set font [$frameLatt.l$var cget -font]
3203	$frameLatt.l$var config -font "Symbol [lrange $font 1 end]"
3204
3205	incr col
3206	grid [entry $frameLatt.e$var -textvariable entryvar($var) -width 10] \
3207	-column $col -row $row -padx 5
3208	set entrybox($var) $frameLatt.e$var
3209	}
3210
3211	grid [label $frameLatt.lr -text "Refine Cell"] -column 8 -row 0 -padx 5 -sticky e
3212	grid [label $frameLatt.ld -text "Cell damping"] -column 8 -row 1 -padx 5 -sticky e
3213	set cFlag [checkbutton $frameLatt.c -text "" -variable entryvar(cellref)]
3214	grid $cFlag -column 9 -row 0 -padx 5 -sticky e
3215	tk_optionMenu $frameLatt.om entryvar(celldamp) 0 1 2 3 4 5 6 7 8 9
3216	grid $frameLatt.om -column 9 -row 1 -padx 5 -sticky e
3217	grid [label $frameLatt.phasetype -textvariable expgui(phasetype) -fg blue] \
3218	-column 1 -row 0 -rowspan 2
3219	if [file executable $expgui(exptool)] {
3220	grid [button $expgui(phaseFrame).frameLatt.newp \
3221	-text "Add\nPhase" -padx 1.5m -command MakeAddPhaseBox \
3222	] -column 0 -row 0 -rowspan 2 -sticky w
3223	}
3224	grid columnconfig $frameLatt 1 -weight 1
3225	grid columnconfig $frameLatt 0 -weight 1
3226	#-------------- Begin Atom Coordinates Box ------------------------------
3227	grid [listbox $fbig.title -height 1 -relief flat \
3228	-exportselection 0 -bg lightgrey -fg black \
3229	-selectforeground black -selectbackground lightgrey] \
3230	-row 0 -column 0 -sticky ew
3231	set expgui(atomtitle) $fbig.title
3232	bind $expgui(atomtitle) <Button-1> {
3233	set i [lsearch {number type mult x y z occupancy} $expgui(asorttype)]
3234	incr i
3235	set expgui(asorttype) [lindex {number type mult x y z occupancy number} $i]
3236	DisplayAllAtoms $expgui(curPhase)
3237	}
3238	bind $expgui(atomtitle) <Button-3> {set expgui(asorttype) number; DisplayAllAtoms $expgui(curPhase)}
3239
3240	$expgui(atomtitle) configure -selectmode extended
3241	grid [listbox $fbig.lbox -height 10 \
3242	-exportselection 0 \
3243	-xscrollcommand " $fbig.bscr set"\
3244	-yscrollcommand " $fbig.rscr set"\
3245	] -row 1 -column 0 -sticky news
3246	set expgui(atomlistbox) $fbig.lbox
3247	$expgui(atomlistbox) configure -selectmode extended
3248	grid [scrollbar $fbig.bscr -orient horizontal \
3249	-command "move2boxesX \" $fbig.title $fbig.lbox \" " \
3250	] -row 2 -column 0 -sticky ew
3251	grid [scrollbar $fbig.rscr -command "$fbig.lbox yview" \
3252	] -row 1 -column 1 -sticky ns
3253	# give extra space to the atoms box
3254	grid columnconfigure $fbig 0 -weight 1
3255	grid rowconfigure $fbig 1 -weight 1
3256
3257	# BIND mouse in editbox
3258	bind $expgui(atomlistbox) <ButtonRelease-1> editRecord
3259	bind $expgui(atomlistbox) <Button-3> SelectAllAtoms
3260
3261	#-------------- End Atoms Section ---------------------------------
3262
3263	# --------------------------- Begin Edit Box ------------------------
3264	grid [set expgui(EditingAtoms) [label $frame3.top -bg $expgui(bkgcolor1) -fg blue]] \
3265	-column 0 -row 0 -padx 2 -pady 3 -columnspan 10 -sticky w
3266	if [file executable $expgui(exptool)] {
3267	button $frame3.newa -text "Add New Atoms" \
3268	-bg $expgui(bkgcolor1) -highlightthickness 0 \
3269	-command {MakeAddAtomsBox $expgui(curPhase)}
3270	grid $frame3.newa -column 11 -row 0
3271	set expgui(AddAtomBut) $frame3.newa
3272	}
3273	button [set expgui(atomxform) $frame3.xa] \
3274	-bg $expgui(bkgcolor1) -highlightthickness 0 \
3275	-command {MakeXformAtomsBox $expgui(curPhase)}
3276	grid $expgui(atomxform) -column 11 -row 1 -sticky ew
3277
3278	set f3l1 [label $frame3.l1 -text "Refinement Flags:" -bg $expgui(bkgcolor1)]
3279	grid $f3l1 -column 0 -row 1 -padx 2 -sticky nsw -pady 3
3280	foreach lbl {X U F} var {xref uref fref} col {1 2 3} {
3281	grid [checkbutton $frame3.cf$col \
3282	-text $lbl -variable entryvar($var) \
3283	-bg $expgui(bkgcolor1) -highlightthickness 0 \
3284	-activebackground $expgui(bkgcolor1)] \
3285	-column $col -row 1 -padx 4 -pady 3 -sticky w
3286	}
3287	set f3l4 [label $frame3.l4 -text " Damping:" -bg $expgui(bkgcolor1)]
3288	grid $f3l4 -column 4 -row 1 -padx 2 -sticky nsw -pady 3
3289
3290	set col 4
3291	foreach var {xdamp udamp fdamp} num {2 3 4} lbl {X U F} {
3292	grid [label $frame3.lom$num -text $lbl \
3293	-bg $expgui(bkgcolor1)] \
3294	-column [incr col] -row 1 -padx 2 -pady 3 -sticky w
3295	tk_optionMenu $frame3.om$num entryvar($var) 0 1 2 3 4 5 6 7 8 9
3296	$frame3.om$num config -highlightthickness 0
3297	grid $frame3.om$num -column [incr col] -row 1 -padx 2 -pady 3 -sticky w
3298	}
3299	set expgui(atomreflbl) "$frame3.l1 $frame3.l4 $frame3.lom2 $frame3.lom3 $frame3.lom4 "
3300	set expgui(atomref) "$frame3.cf1 $frame3.cf2 $frame3.cf3 $frame3.om2 $frame3.om3 $frame3.om4"
3301
3302	set coords [frame $frame3.coords -width 100 -borderwidth 0 -bg $expgui(bkgcolor1)]
3303	grid $coords -column 0 -row 6 -columnspan 12 -sticky nsew
3304
3305	set f3l1 [label $frame3.coords.l1 -text "Label" -bg $expgui(bkgcolor1)]
3306	grid $f3l1 -column 0 -row 4 -padx 2 -sticky nsw -pady 3
3307	set expgui(atomlabels) $f3l1
3308
3309	set f3e1 [entry $frame3.coords.e1 -textvariable entryvar(label) -width 6]
3310	grid $f3e1 -column 1 -row 4 -padx 2 -sticky nsw -pady 3
3311	set expgui(atomentry) $f3e1
3312
3313	set f3l8 [label $frame3.coords.l8 -text "Coordinates" -bg $expgui(bkgcolor1)]
3314	grid $f3l8 -column 2 -row 4 -padx 2 -sticky nsw -pady 3
3315	lappend expgui(atomlabels) $f3l8
3316	set f3l11 [label $frame3.coords.l11 -text "Occupancy" -bg $expgui(bkgcolor1)]
3317	grid $f3l11 -column 6 -row 4 -padx 2 -sticky nsw -pady 3
3318	lappend expgui(atomlabels) $f3l11
3319
3320	foreach var {x y z frac} col {3 4 5 7} {
3321	set entrybox($var) [entry $frame3.coords.e$var \
3322	-textvariable entryvar($var) -width 10]
3323	grid $entrybox($var) -column $col -row 4 -padx 2 -sticky nsw -pady 3
3324	lappend expgui(atomentry) $entrybox($var)
3325	}
3326
3327
3328	set f3f31 [frame $frame3.f3f31 -width 100 -borderwidth 0 -bg $expgui(bkgcolor1)]
3329	grid $f3f31 -column 0 -row 7 -columnspan 12
3330	set expgui(anisolabels) {}
3331	foreach lbl {13 14 15 16 17 18} txt {Uiso U22 U33 U12 U13 U23} {
3332	lappend expgui(anisolabels) [\
3333	label $f3f31.l$lbl -text $txt -bg $expgui(bkgcolor1)
3334	]
3335	}
3336	set expgui(anisoentry) {}
3337	foreach i {e13 e14 e15 e16 e17 e18} var {U11 U22 U33 U12 U13 U23} {
3338	lappend expgui(anisoentry) [\
3339	entry $f3f31.$i -textvariable entryvar($var) \
3340	-width 10]
3341	set entrybox($var) $f3f31.$i
3342	}
3343
3344	set col 0
3345	foreach item1 $expgui(anisolabels) item2 $expgui(anisoentry) {
3346	grid $item1 -column $col -row 0 -sticky nsw -pady 3
3347	incr col
3348	grid $item2 -column $col -row 0 -sticky nsw -pady 3
3349	incr col
3350	}
3351	# --------------------------- End Edit Box -------------------------
3352
3353	#/\ /\ /\ /\ /\ /\ /\ END OF PHASE PANE CODE /\ /\ /\ /\ /\ /\ /\ /\ /
3354	# resize in case the pane needs more space
3355	ResizeNotebook
3356	}
3357
3358	#-----------------------------------------------------------------------------
3359	proc MakeHistPane {} {
3360	#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
3361	global expgui
3362
3363	grid columnconfigure $expgui(histFrame) 0 -weight 1
3364	grid rowconfigure $expgui(histFrame) 1 -weight 1
3365	grid rowconfigure $expgui(histFrame) 2 -weight 1
3366	grid rowconfigure $expgui(histFrame) 3 -weight 1
3367
3368	grid [frame $expgui(histFrame).hs -class HistList] \
3369	-column 0 -row 0 -rowspan 10 -sticky nsew
3370	MakeHistBox $expgui(histFrame).hs
3371	bind $expgui(histFrame).hs.lbox <ButtonRelease-1> {
3372	set expgui(curhist) [$expgui(histFrame).hs.lbox curselection]
3373	DisplayHistogram
3374	}
3375	bind $expgui(histFrame).hs.lbox <Button-3> {
3376	if $expgui(globalmode) {
3377	$expgui(histFrame).hs.lbox selection set 0 end
3378	set expgui(curhist) [$expgui(histFrame).hs.lbox curselection]
3379	DisplayHistogram
3380	}
3381	}
3382
3383	frame $expgui(histFrame).top -borderwidth 4 -relief groove
3384	grid [label $expgui(histFrame).top.txt] -row 0 -column 0
3385	if $expgui(haveBW) {
3386	foreach item {backBox diffBox absBox} num {2 3 4} \
3387	title {Background "Diffractometer Constants" \
3388	"Absorption/Reflectivity Correction"} {
3389	TitleFrame $expgui(histFrame).$item \
3390	-borderwidth 4 -side left -relief groove -text $title
3391	set expgui($item) [$expgui(histFrame).$item getframe]
3392	grid $expgui(histFrame).$item -column 1 -row $num -sticky nsew
3393	grid rowconfigure $expgui(histFrame) $num -minsize 100
3394	}
3395	} else {
3396	foreach item {backBox diffBox absBox} num {1 2 3} \
3397	title {Background "Diffractometer Constants" \
3398	"Absorp./Reflect. Corr"} {
3399	frame $expgui(histFrame).$item -borderwidth 4 -relief groove
3400	grid $expgui(histFrame).$item -column 1 -row $num -sticky nsew
3401	set expgui($item) $expgui(histFrame).$item
3402	grid [label $expgui(histFrame).$item.title -text $title] \
3403	-row 0 -column 0 -columnspan 10 -sticky nw
3404	}
3405	}
3406
3407	grid [frame $expgui(histFrame).bb] -column 1 -row 6
3408	if [file executable $expgui(exptool)] {
3409	button $expgui(histFrame).bb.newh -text "Add New\nHistogram" \
3410	-command MakeAddHistBox
3411	grid $expgui(histFrame).bb.newh -column 0 -row 1
3412	}
3413	button $expgui(histFrame).bb.excl \
3414	-text "Set Data Limits &\nExcluded Regions" -command excledit
3415	grid $expgui(histFrame).bb.excl -column 1 -row 1
3416
3417	button $expgui(histFrame).bb.use -text "Set Histogram\nUse Flags" \
3418	-command SetHistUseFlags
3419	grid $expgui(histFrame).bb.use -column 2 -row 1
3420
3421	# BACKGROUND information.
3422	# <<<<<<<<<<<<<<<<<<<<<<<<< BACKGROUND <<<<<<<<<<<<<<<<<<<<<
3423	grid [frame $expgui(backBox).frm1 ] -row 0 -column 0 -columnspan 11
3424	grid [label $expgui(backBox).frm1.lBGType \
3425	-textvariable expgui(backtypelbl)] \
3426	-row 1 -column 0 -sticky nws -padx 2 -pady 3
3427	grid [label $expgui(backBox).frm1.lBGTerms \
3428	-textvariable expgui(backtermlbl)] \
3429	-row 1 -column 1 -sticky nws -padx 2 -pady 3
3430	grid [button $expgui(backBox).frm1.edit -textvariable expgui(bkglbl) \
3431	-command editbackground] \
3432	-row 1 -column 2 -columnspan 3 -sticky w -padx 2 -pady 3
3433	grid [frame $expgui(backBox).frm2 ] \
3434	-row 1 -column 0 -columnspan 11 -sticky e
3435	grid [label $expgui(backBox).frm2.lfBG -text " Refine background" ] \
3436	-row 2 -column 1 -sticky news -padx 4 -pady 3
3437	grid [checkbutton $expgui(backBox).frm2.rfBG -text "" \
3438	-variable entryvar(bref) ] \
3439	-row 2 -column 2 -sticky news -padx 4 -pady 3
3440	grid [label $expgui(backBox).frm2.lBGDamp -text Damping ] \
3441	-row 2 -column 3 -sticky w -padx 2 -pady 3
3442	tk_optionMenu $expgui(backBox).frm2.om entryvar(bdamp) 0 1 2 3 4 5 6 7 8 9
3443	grid $expgui(backBox).frm2.om \
3444	-row 2 -column 4 -sticky news -padx 4 -pady 3 -sticky e
3445	# Absorption information.
3446	grid [label $expgui(absBox).rf1 -text " Refine Abs./Refl." ] \
3447	-row 2 -column 1 -sticky news -padx 4 -pady 3
3448	grid [checkbutton $expgui(absBox).rf2 -text "" \
3449	-variable entryvar(absref) ] \
3450	-row 2 -column 2 -sticky news -padx 4 -pady 3
3451	grid [label $expgui(absBox).d1 -text Damping ] \
3452	-row 2 -column 3 -sticky w -padx 2 -pady 3
3453	tk_optionMenu $expgui(absBox).d2 entryvar(absdamp) 0 1 2 3 4 5 6 7 8 9
3454	grid $expgui(absBox).d2 \
3455	-row 2 -column 4 -sticky news -padx 4 -pady 3 -sticky e
3456	grid [button $expgui(absBox).edit -textvariable expgui(abslbl) \
3457	-command editabsorption] \
3458	-row 2 -column 5 -sticky w -padx 2 -pady 3
3459
3460	#^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^END OF HISTOGRAM PANE CODE ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^
3461	# insert the histograms & resize in case the pane needs more space
3462	sethistlist
3463	ResizeNotebook
3464	}
3465	###############################################################################
3466	proc MakeScalingPane {} {
3467	#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
3468	global expgui entryvar entrybox
3469
3470	pack [frame $expgui(fracFrame).hs -class HistList] \
3471	-side left -expand y -fill both
3472	MakeHistBox $expgui(fracFrame).hs
3473	bind $expgui(fracFrame).hs.lbox <ButtonRelease-1> {
3474	set expgui(curhist) [$expgui(fracFrame).hs.lbox curselection]
3475	DisplayFrac
3476	}
3477	bind $expgui(fracFrame).hs.lbox <Button-3> {
3478	if $expgui(globalmode) {
3479	$expgui(fracFrame).hs.lbox selection set 0 end
3480	set expgui(curhist) [$expgui(fracFrame).hs.lbox curselection]
3481	DisplayFrac
3482	}
3483	}
3484
3485	pack [frame $expgui(fracFrame).f1] -fill both -expand true
3486	# Create a large canvas area containing a frame for each phase in the data set.
3487	# The canvas and vertical scrollbar are inside a frame called f1
3488	if $expgui(haveBW) {
3489	TitleFrame $expgui(fracFrame).f1.scaleBox \
3490	-borderwidth 4 -text "Scale Factor"
3491	# -borderwidth 4 -width 600 -height 100 -label "Scale Factor"
3492	grid $expgui(fracFrame).f1.scaleBox -column 0 -row 0 -sticky nsew -columnspan 2
3493	set expgui(scaleBox) [$expgui(fracFrame).f1.scaleBox getframe]
3494	grid [label $expgui(scaleBox).histSFLabel -text Scale] \
3495	-row 1 -column 0 -sticky nws -padx 2 -pady 3
3496	} else {
3497	frame $expgui(fracFrame).f1.scaleBox -borderwidth 4 -relief groove
3498	grid $expgui(fracFrame).f1.scaleBox -column 0 -row 0 -sticky nsew -columnspan 2
3499	set expgui(scaleBox) $expgui(fracFrame).f1.scaleBox
3500	grid [label $expgui(scaleBox).histSFLabel -text "Scale Factor"] \
3501	-row 1 -column 0 -sticky nws -padx 2 -pady 3
3502	}
3503	grid [entry $expgui(scaleBox).ent1 -textvariable entryvar(scale) -width 15] \
3504	-row 1 -column 1 -sticky ew -padx 4 -pady 3
3505	set entrybox(scale) $expgui(scaleBox).ent1
3506
3507	button $expgui(scaleBox).but1 -text "Set Globally" \
3508	-command "editglobalparm histinfo scale {Scale Factor}"
3509
3510	grid [label $expgui(scaleBox).histSFRLabel -text " Refine"] \
3511	-row 1 -column 2 -sticky nws -padx 2 -pady 3
3512	grid [checkbutton $expgui(scaleBox).rf -variable entryvar(sref)] \
3513	-row 1 -column 3 -sticky news -padx 4 -pady 3
3514	grid [label $expgui(scaleBox).lD1 -text "Damping"] \
3515	-row 1 -column 4 -sticky w -padx 2 -pady 3
3516	tk_optionMenu $expgui(scaleBox).om entryvar(sdamp) 0 1 2 3 4 5 6 7 8 9
3517	grid $expgui(scaleBox).om \
3518	-row 1 -column 5 -sticky news -padx 4 -pady 3
3519	grid columnconfigure $expgui(scaleBox) 6 -weight 1
3520
3521	if $expgui(haveBW) {
3522	grid [TitleFrame $expgui(fracFrame).f1.phaseFrac -bd 4 \
3523	-text "Phase Fractions" -relief groove] \
3524	-sticky news -row 1 -column 0 -columnspan 2
3525	set PhaseFractBox [$expgui(fracFrame).f1.phaseFrac getframe]
3526	} else {
3527	set PhaseFractBox $expgui(fracFrame).f1
3528	}
3529	grid columnconfigure $expgui(fracFrame).f1 0 -weight 1
3530	grid rowconfigure $expgui(fracFrame).f1 1 -weight 1
3531
3532	grid [set expgui(FracBox) [canvas $PhaseFractBox.fracBox \
3533	-scrollregion {0 0 5000 500} \
3534	-yscrollcommand "$PhaseFractBox.yscroll set" \
3535	-width 500 -height 350 -bg lightgrey]] \
3536	-sticky news -row 1 -column 0
3537	grid [scrollbar $PhaseFractBox.yscroll \
3538	-command "$expgui(FracBox) yview" \
3539	-orient vertical] \
3540	-sticky ns -row 1 -column 1
3541	frame $expgui(FracBox).f -bd 0
3542	$expgui(FracBox) create window 0 0 -anchor nw -window $expgui(FracBox).f
3543
3544	# the rest of the page is created in DisplayFrac
3545
3546	# insert the histograms & resize in case the pane needs more space
3547	sethistlist
3548	ResizeNotebook
3549	# ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ END OF SCALING PANE CODE ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^
3550	}
3551	###############################################################################
3552	proc MakeProfilePane {} {
3553	global expgui
3554	# 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
3555	pack [frame $expgui(profFrame).hs -class HistList] \
3556	-side left -expand y -fill both
3557	MakeHistBox $expgui(profFrame).hs
3558	bind $expgui(profFrame).hs.lbox <ButtonRelease-1> {
3559	set expgui(curhist) [$expgui(profFrame).hs.lbox curselection]
3560	DisplayProfile
3561	}
3562	bind $expgui(profFrame).hs.lbox <Button-3> {
3563	if $expgui(globalmode) {
3564	$expgui(profFrame).hs.lbox selection set 0 end
3565	set expgui(curhist) [$expgui(profFrame).hs.lbox curselection]
3566	DisplayProfile
3567	}
3568	}
3569
3570	# Create a large canvas area containing a frame for each phase in the data set.
3571	# The canvas and vertical scrollbar are inside a frame called f1
3572	pack [frame $expgui(profFrame).f1] -fill both -expand true
3573	grid [set expgui(ProfileBox) [canvas $expgui(profFrame).f1.profileBox \
3574	-scrollregion {0 0 5000 500} -width 500 -height 350 -bg lightgrey]] \
3575	-sticky news -row 0 -column 0
3576	grid [scrollbar $expgui(profFrame).f1.yscroll -orient vertical] \
3577	-sticky ns -row 0 -column 1
3578
3579	$expgui(ProfileBox) config -yscrollcommand "$expgui(profFrame).f1.yscroll set"
3580	$expgui(profFrame).f1.yscroll config -command { $expgui(ProfileBox) yview }
3581
3582	grid columnconfigure $expgui(profFrame).f1 1 -weight 1
3583	grid rowconfigure $expgui(profFrame).f1 0 -weight 1
3584	frame $expgui(ProfileBox).f -bd 0
3585	$expgui(ProfileBox) create window 0 0 -anchor nw -window $expgui(ProfileBox).f
3586
3587	# insert the histograms & resize in case the pane needs more space
3588	sethistlist
3589	ResizeNotebook
3590	# ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ END OF PROFILE PANE CODE ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^
3591	}
3592
3593	##############################################################################
3594	# 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
3595	array set printopts {
3596	0 "Print the reciprocal metric tensor changes"
3597	1 "Print the correlation matrix"
3598	2 "Print the Least-Squares matrices and vectors"
3599	4 "Print the linear constraint matrices"
3600	5 "Print the applied shifts and shift factors"
3601	6 "Print the reciprocal metric tensor Var-Covar terms"
3602	7 "Print all parameters for each cycle"
3603	8 "Print summary shift/esd data after last cycle"
3604	9 "Print zero/unit pole figure constraint terms"
3605	}
3606	pack [frame $expgui(lsFrame).hs -class HistList] \
3607	-side left -expand y -fill both
3608	MakeHistBox $expgui(lsFrame).hs
3609	bind $expgui(lsFrame).hs.lbox <ButtonRelease-1> {
3610	set expgui(curhist) [$expgui(lsFrame).hs.lbox curselection]
3611	SetupExtractHist
3612	}
3613	bind $expgui(lsFrame).hs.lbox <Button-3> {
3614	if $expgui(globalmode) {
3615	$expgui(lsFrame).hs.lbox selection set 0 end
3616	set expgui(curhist) [$expgui(lsFrame).hs.lbox curselection]
3617	SetupExtractHist
3618	}
3619	}
3620
3621	pack [frame $expgui(lsFrame).f1] -fill both -expand true
3622	set row 0
3623	grid [label $expgui(lsFrame).f1.his1 -pady 6 -text "Last History:"] -row $row -column 0
3624	grid [label $expgui(lsFrame).f1.his2 -relief raised -bd 2 -pady 6 \
3625	-textvariable expgui(last_History)] \
3626	-row $row -column 1 -columnspan 5 -sticky w
3627	incr row
3628	grid [label $expgui(lsFrame).f1.tit1 -pady 6 -text "Title:"] -row $row -column 0
3629	grid [entry $expgui(lsFrame).f1.tit2 \
3630	-textvariable entryvar(title) -width 48] \
3631	-row $row -column 1 -columnspan 5 -sticky w
3632	set entrycmd(title) "expinfo title"
3633
3634	incr row
3635	grid rowconfigure $expgui(lsFrame).f1 $row -weight 1
3636	incr row
3637	grid [frame $expgui(lsFrame).f1.b -bd 4 -relief groove] \
3638	-row $row -column 0 -columnspan 2 -pady 3 -sticky s
3639	grid [label $expgui(lsFrame).f1.b.lcyc -text "Number of Cycles"] -row 0 -column 0
3640	grid [entry $expgui(lsFrame).f1.b.ecyc -width 3 \
3641	-textvariable entryvar(cycles)] -row 0 -column 1
3642	set entrybox(cycles) $expgui(lsFrame).f1.b.ecyc
3643
3644	grid [frame $expgui(lsFrame).f1.cv -bd 4 -relief groove] \
3645	-row $row -column 2 -sticky ew
3646	grid [label $expgui(lsFrame).f1.cv.l -text "Convgerence Criterion"] \
3647	-row 0 -column 0 -columnspan 2
3648	grid [label $expgui(lsFrame).f1.cv.v -textvariable expgui(convlbl)] -row 1 -column 0
3649	grid [scale $expgui(lsFrame).f1.cv.s -orient horizontal \
3650	-from -200 -to 200 -showvalue 0 -command SetConv -resolution 10 \
3651	-variable expgui(convg)] -row 1 -column 1
3652
3653	incr row
3654	grid [menubutton $expgui(lsFrame).f1.lprint -textvariable expgui(printopt) \
3655	-menu $expgui(lsFrame).f1.lprint.menu -bd 4 -relief raised \
3656	] -row $row -column 0 -columnspan 2
3657	menu $expgui(lsFrame).f1.lprint.menu
3658	foreach num [lsort [array names printopts]] {
3659	$expgui(lsFrame).f1.lprint.menu add checkbutton \
3660	-label "$printopts($num) ([expr int(pow(2,$num))])"\
3661	-variable entryvar(printopt$num)
3662	}
3663
3664	grid [frame $expgui(lsFrame).f1.marq -bd 4 -relief groove] \
3665	-row $row -column 2 -sticky ew
3666	grid [label $expgui(lsFrame).f1.marq.l -text "Marquardt Damping"] \
3667	-row 0 -column 0 -columnspan 2
3668	grid [label $expgui(lsFrame).f1.marq.v -textvariable expgui(marq)] \
3669	-row 1 -column 0
3670	grid [scale $expgui(lsFrame).f1.marq.s -orient horizontal \
3671	-from 1.0 -to 9.99 -showvalue 0 -command SetMarq -resolution 0.01 \
3672	-variable expgui(marq)] -row 1 -column 1
3673
3674	incr row
3675	grid rowconfigure $expgui(lsFrame).f1 $row -weight 1
3676
3677	incr row
3678	if {$expgui(haveBW)} {
3679	grid [TitleFrame $expgui(lsFrame).f1.a -bd 4 -relief groove \
3680	-text "Reflection Intensity Extraction" \
3681	] -row $row -column 0 -columnspan 6
3682	set expgui(FobsExtractFrame) [$expgui(lsFrame).f1.a getframe]
3683	} else {
3684	grid [frame $expgui(lsFrame).f1.a -bd 4 -relief groove \
3685	] -row $row -column 0 -columnspan 6
3686	set expgui(FobsExtractFrame) $expgui(lsFrame).f1.a
3687	}
3688
3689	grid [frame $expgui(FobsExtractFrame).c -bd 4 -relief groove] \
3690	-row 0 -column 8 -columnspan 3 -sticky ens
3691	grid [label $expgui(FobsExtractFrame).c.fol -text "Extract Fobs"] \
3692	-row 0 -column 2
3693	grid [checkbutton $expgui(FobsExtractFrame).c.foc \
3694	-variable entryvar(fobsextract)] -row 0 -column 3
3695
3696	grid [frame $expgui(FobsExtractFrame).d -bd 4 -relief groove] \
3697	-row 0 -column 3 -columnspan 5 -sticky ens
3698	grid [label $expgui(FobsExtractFrame).d.fol -text "LeBail damping"] \
3699	-row 0 -column 2
3700	tk_optionMenu $expgui(FobsExtractFrame).d.d entryvar(LBdamp) \
3701	0 1 2 3 4 5 6 7 8 9
3702	grid $expgui(FobsExtractFrame).d.d -row 0 -column 3
3703	incr row
3704	grid rowconfigure $expgui(lsFrame).f1 $row -weight 1
3705
3706
3707
3708	foreach num {1 2 3 4 5 6 7 8 9} {
3709	grid [label $expgui(FobsExtractFrame).l$num -text $num] -row 1 -column $num
3710	grid [radiobutton $expgui(FobsExtractFrame).cc$num \
3711	-command "HistExtractSet $num" \
3712	-variable expgui(Fextract$num) -value 0] \
3713	-row 2 -column $num
3714	grid [radiobutton $expgui(FobsExtractFrame).ca$num \
3715	-command "HistExtractSet $num" \
3716	-variable expgui(Fextract$num) -value 1] \
3717	-row 3 -column $num
3718	grid [radiobutton $expgui(FobsExtractFrame).cb$num \
3719	-command "HistExtractSet $num" \
3720	-variable expgui(Fextract$num) -value 2] \
3721	-row 4 -column $num
3722	}
3723	set expgui(ExtractSettingsRadiobuttons) $expgui(FobsExtractFrame).cc
3724	lappend expgui(ExtractSettingsRadiobuttons) $expgui(FobsExtractFrame).ca
3725	lappend expgui(ExtractSettingsRadiobuttons) $expgui(FobsExtractFrame).cb
3726
3727	grid [label $expgui(FobsExtractFrame).t \
3728	-text "Extraction\nMethod" -anchor c] \
3729	-column 0 -row 0 -sticky n
3730	grid [label $expgui(FobsExtractFrame).t0 -text "(Phase #)" -anchor c] \
3731	-column 10 -row 1 -sticky w
3732	grid [label $expgui(FobsExtractFrame).t1 -text "Rietveld" -anchor c] -column 0 -row 2
3733	grid [label $expgui(FobsExtractFrame).t2 -text "F(calc) Weighted" -anchor c] -column 0 -row 3
3734	grid [label $expgui(FobsExtractFrame).t3 -text "Equally Weighted" -anchor c] -column 0 -row 4
3735	grid [label $expgui(FobsExtractFrame).t2a -text "(Model biased)" -anchor c] -column 10 -row 3
3736	grid [label $expgui(FobsExtractFrame).t3a -text "(Le Bail method)" -anchor c] -column 10 -row 4
3737
3738	proc InitLSvars {} {
3739	global expgui
3740	set expgui(convg) [set expgui(convinit) [expinfo convg]]
3741	set expgui(convlbl) [format %5.2f [expr pow(10,$expgui(convg)/100.)]]
3742	set expgui(marq) [set expgui(marqinit) [expinfo marq]]
3743	}
3744	proc SetConv {x} {
3745	global expgui
3746	if {$x != $expgui(convinit) && $expgui(changed) <= 0} {
3747	incr expgui(changed)
3748	}
3749	if {$expgui(changed)} {expinfo convg set $x}
3750	set expgui(convlbl) [format %5.2f [expr {pow(10,$x/100.)}]]
3751	}
3752	proc SetMarq {x} {
3753	global expgui
3754	if {$x != $expgui(marqinit) && $expgui(changed) <= 0} {
3755	incr expgui(changed)
3756	}
3757	if {$expgui(changed)} {expinfo marq set $x}
3758	}
3759	# ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ END OF LS PANE CODE ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^
3760	#-------------------------------------------------------------------------
3761	#-------------------------------------------------------------------------
3762	#vvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvv THE MENU BAR vvvvvvvvvvvvvvvvvvvvvv
3763
3764	#---- file menu button
3765	menubutton $expgui(fm).file -text File -menu $expgui(fm).file.menu
3766	menu $expgui(fm).file.menu
3767	if $expgui(debug) {
3768	$expgui(fm).file.menu add command -label "Reset" -command "reset"
3769	}
3770	if {$expgui(shell)} {
3771	$expgui(fm).file.menu add command -label "Open" -command readnewexp
3772	$expgui(fm).file.menu add command -label "expnam" -command readnewexp
3773	}
3774	$expgui(fm).file.menu add command -label "Save" -underline 0 \
3775	-command savearchiveexp
3776	foreach c {s S} {bind . <Alt-$c> [list savearchiveexp]}
3777	$expgui(fm).file.menu add command -label "Save As" \
3778	-command "SaveAsFile"
3779	$expgui(fm).file.menu add command -label "Reread .EXP file" \
3780	-command {rereadexp $expgui(expfile)}
3781
3782	#---- help menu button
3783	menubutton $expgui(fm).help -text Help -menu $expgui(fm).help.menu
3784	menu $expgui(fm).help.menu
3785	$expgui(fm).help.menu add command -command showhelp -underline 0 \
3786	-label "Help Summary"
3787	$expgui(fm).help.menu add command -command MakeWWWHelp \
3788	-label "Help on current pane"
3789	$expgui(fm).help.menu add command -command "MakeWWWHelp menu" \
3790	-label "Help on menu"
3791	foreach c {h H} {bind . <Alt-$c> [list showhelp]}
3792	# define help actions
3793	bind . <Key-F1> MakeWWWHelp
3794	$expgui(fm).help.menu add command -label "About..." -command About
3795	$expgui(fm).help.menu add command -label "Cite..." -command Cite
3796
3797	#---- options menu button
3798	menubutton $expgui(fm).option -text Options \
3799	-menu $expgui(fm).option.menu
3800	menu $expgui(fm).option.menu
3801
3802	if {$expgui(shell)} {
3803	$expgui(fm).option.menu add checkbutton -label "Archive EXP" \
3804	-variable expgui(archive)
3805	$expgui(fm).option.menu add checkbutton -label "Use DISAGL window" \
3806	-variable expgui(disaglSeparateBox)
3807	$expgui(fm).option.menu add checkbutton -label "Autoload EXP" \
3808	-variable expgui(autoexpload)
3809	$expgui(fm).option.menu add checkbutton -label "Iconify during GSAS" \
3810	-variable expgui(autoiconify)
3811	}
3812	$expgui(fm).option.menu add cascade -menu $expgui(fm).option.menu.asort \
3813	-label "Sort atoms by"
3814
3815	set expgui(asorttype) number
3816	menu $expgui(fm).option.menu.asort
3817	foreach opt {number type mult x y z occupancy} {
3818	$expgui(fm).option.menu.asort add radiobutton -command {DisplayAllAtoms $expgui(curPhase)}\
3819	-label $opt -value $opt -variable expgui(asorttype)
3820	}
3821
3822	$expgui(fm).option.menu add cascade -menu $expgui(fm).option.menu.hsort \
3823	-label "Sort histograms by"
3824
3825	set expgui(hsorttype) number
3826	menu $expgui(fm).option.menu.hsort
3827	$expgui(fm).option.menu.hsort add radiobutton -command sethistlist \
3828	-label number -value number -variable expgui(hsorttype)
3829	$expgui(fm).option.menu.hsort add radiobutton -command sethistlist \
3830	-label "Histogram type" -value type -variable expgui(hsorttype)
3831	$expgui(fm).option.menu.hsort add radiobutton -command sethistlist \
3832	-label "Bank #" -value bank -variable expgui(hsorttype)
3833	$expgui(fm).option.menu.hsort add radiobutton -command sethistlist \
3834	-label "Angle/Wavelength" -value angle -variable expgui(hsorttype)
3835
3836	#---- Global mode menu button
3837	$expgui(fm).option.menu add cascade -menu $expgui(fm).option.menu.editmode \
3838	-label "Multiple hist. selection"
3839	menu $expgui(fm).option.menu.editmode
3840	$expgui(fm).option.menu.editmode add radiobutton -label "Off" \
3841	-variable expgui(globalmode) -value 0 \
3842	-command sethistlist
3843	$expgui(fm).option.menu.editmode add radiobutton -label "All" \
3844	-variable expgui(globalmode) -value 6 \
3845	-command sethistlist
3846	$expgui(fm).option.menu.editmode add radiobutton -label "TOF" \
3847	-variable expgui(globalmode) -value 1 \
3848	-command sethistlist
3849	$expgui(fm).option.menu.editmode add radiobutton -label "CW Neutron" \
3850	-variable expgui(globalmode) -value 2 \
3851	-command sethistlist
3852	$expgui(fm).option.menu.editmode add radiobutton -label "Alpha12 Xray" \
3853	-variable expgui(globalmode) -value 3 \
3854	-command sethistlist
3855	$expgui(fm).option.menu.editmode add radiobutton -label "Monochromatic Xray" \
3856	-variable expgui(globalmode) -value 4 \
3857	-command sethistlist
3858	$expgui(fm).option.menu.editmode add radiobutton -label "Energy Disp Xray" \
3859	-variable expgui(globalmode) -value 5 \
3860	-command sethistlist
3861	$expgui(fm).option.menu.editmode add separator
3862	$expgui(fm).option.menu.editmode add checkbutton \
3863	-label "Group phases together" \
3864	-variable expgui(globalphasemode) \
3865	-command sethistlist
3866
3867	set expgui(globalmode) 0
3868	set expgui(globalphasemode) 1
3869
3870	if {$tcl_platform(platform) == "unix"} {
3871	$expgui(fm).option.menu add checkbutton -label "Override backspace" \
3872	-variable env(GSASBACKSPACE)
3873	}
3874
3875	$expgui(fm).option.menu add cascade -menu $expgui(fm).option.menu.font \
3876	-label "Screen font"
3877	menu $expgui(fm).option.menu.font
3878	foreach f {10 11 12 13 14 16 18 20 22} {
3879	$expgui(fm).option.menu.font add radiobutton \
3880	-command {SetTkDefaultOptions $expgui(font); ResizeFont .; ResizeNotebook} \
3881	-label $f -value $f -variable expgui(font) -font "Helvetica -$f"
3882	}
3883
3884	$expgui(fm).option.menu add checkbutton -label "Show EXPTOOL output" \
3885	-variable expgui(showexptool)
3886	$expgui(fm).option.menu add command -label "Save Options" \
3887	-command "SaveOptions"
3888
3889	pack $expgui(fm).file $expgui(fm).option -side left -in $expgui(fm)
3890
3891	if {$expgui(shell)} {
3892	foreach menu $expgui(menunames) {
3893	set m [string tolower $menu]
3894	pack [menubutton $expgui(fm).$m -text $menu \
3895	-menu $expgui(fm).$m.menu] -side left
3896	menu $expgui(fm).$m.menu
3897	}
3898	}
3899	pack $expgui(fm).help -side right -in $expgui(fm)
3900
3901	if {$expgui(shell)} {
3902	# add an export command to the last menu that gets filled in later
3903	$expgui(fm).$m.menu add cascade -label "Coord Export" \
3904	-menu $expgui(fm).$m.menu.coordexp
3905	menu $expgui(fm).$m.menu.coordexp \
3906	-postcommand "BuildCoordExpMenu $expgui(fm).$m.menu.coordexp"
3907	$expgui(fm).$m.menu.coordexp add command -label "Building menu" \
3908	-state disabled
3909	$expgui(fm).$m.menu.coordexp add command -label "Please wait..." \
3910	-state disabled
3911
3912	# add the commands in expgui_menulist
3913	foreach menu [array names expgui_menulist ] {
3914	foreach cmd $expgui_menulist($menu) {
3915	set action {}
3916	set opt {}
3917	catch {set action [lindex $expgui_cmdlist($cmd) 0]}
3918	catch {set opt [lindex $expgui_cmdlist($cmd) 2]}
3919	if {$expgui(debug) && $action == ""} {puts "blank command for $cmd"}
3920	if {$action != "" && $action != "-"} {
3921	eval $expgui(fm).$menu.menu add command \
3922	-label $cmd $opt -command [list [subst $action]]
3923	if {[lindex $opt 0] == "-underline"} {
3924	catch {
3925	set num [lindex $opt 1]
3926	set key [string range $cmd $num $num]
3927	bind . <Alt-[string tolower $key]> [subst $action]
3928	bind . <Alt-[string toupper $key]> [subst $action]
3929	}
3930	}
3931	}
3932	}
3933	}
3934	}
3935	# setup command help
3936	foreach cmd [array names expgui_cmdlist] {
3937	set help {}
3938	catch {set help [lindex $expgui_cmdlist($cmd) 1]}
3939	if {$help == ""} {
3940	if {$expgui(debug)} {puts "no help for $cmd"}
3941	} else {
3942	# remove
3943	regsub -all \x09 $help " " help
3944	# preserve blank lines
3945	regsub -all \x0A\x0A $help "AAA1234567890AAA" help
3946	regsub -all \x0A $help " " help
3947	regsub -all "AAA1234567890AAA" $help \x0A\x0A help
3948	regsub -all " +" $help " " help
3949	set expgui_helplist($cmd) [string trim $help]
3950	}
3951	}
3952	if {$expgui(shell)} {
3953	# set up button bar
3954	foreach cmd $expgui(buttonlist) {
3955	set action {}
3956	catch {set action [lindex $expgui_cmdlist($cmd) 0]}
3957	if {$expgui(debug) && $action == ""} {puts "blank command for $cmd"}
3958	if {$action != ""} {
3959	pack [eval button .bar.$cmd -bg beige -activebackground yellow \
3960	-padx 2m -pady 0 \
3961	-text $cmd -command [list [subst $action]]] -side left
3962	}
3963	}
3964	}
3965
3966	$expgui(fm).file.menu add command -label "Exit" -underline 1 -command catchQuit
3967	foreach c {X x} {bind . <Alt-$c> [list catchQuit]}
3968	#^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ END OF MENU DEFINITION ^^^^^^^^^^^^^^^^^^^
3969
3970	# make the phase pane -- this must be done before setphases
3971	# can be called (in loadexp)
3972	MakePhasePane
3973	# and the rest of the windows w/o BWidget
3974	if {!$expgui(haveBW)} {
3975	MakeHistPane
3976	MakeScalingPane
3977	MakeProfilePane
3978	}
3979
3980	# handle indirect exits
3981	wm protocol . WM_DELETE_WINDOW catchQuit
3982	bind . <Control-c> catchQuit
3983
3984	set expgui(pagenow) ""
3985	set expgui(curhist) {}
3986	set expgui(selectedatomlist) {}
3987
3988	loadexp $expgui(expfile)
3989
3990	# reset the phase selection
3991	set expgui(curPhase) {}
3992	# select the first histogram in the list by default (if there are any)
3993	if {[llength $expmap(histlistboxcontents)] > 0} {
3994	set expgui(curhist) 0
3995	} else {
3996	set expgui(curhist) {}
3997	}
3998
3999	# execute any local commands for final initialization
4000	eval $expgui(initstring)
4001
4002	# resize the notebook to fit all the tabs and the largest page
4003	ResizeNotebook
4004
4005	RaisePage lsFrame
4006	if {[CountHistory] > 100} {
4007	DeleteHistoryRecords "This .EXP file has [CountHistory] history records\nErasing most will speed EXPGUI"
4008	}

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