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source: trunk/expgui @ 605

Last change on this file since 605 was 605, checked in by toby, 13 years ago

# on 2002/07/03 21:02:35, toby did:
minor stuff:

1) networked path may be OK, warn, but no error
2) catch invalid .EXP file names
3) avoid error messages on grab's

Property rcs:author set to toby
Property rcs:date set to 2002/07/03 21:02:35
Property rcs:lines set to +17 -9
Property rcs:rev set to 1.56
Property rcs:state set to Exp
Property svn:keywords set to Author Date Revision Id

File size: 139.8 KB

Line
1	#!/usr/local/bin/wish
2	# $Id: expgui 605 2009-12-04 23:08:58Z toby $
3	set expgui(Revision) {$Revision: 605 $ $Date: 2009-12-04 23:08:58 +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 "Networked Path" \
165	-message "Note -- You may have problems running EXPGUI/GSAS from a network drive. If you have errors, map $expgui(gsasdir) to a \"drive\" (like F:). (Use \"Map network drive\" to do this.)" \
166	-icon error -type {"Be brave"} -default "be brave" \
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	# is there a space in the name?
205	if {[string first " " $expgui(expfile)] != -1} {
206	update
207	MyMessageBox -parent . -title "File Name Error" \
208	-message "File name $expgui(expfile) is invalid -- EXPGUI cannot process experiment files with spaces in the name" \
209	-icon warning -type Continue -default continue
210	# -helplink "expguierr.html OpenErr"
211	set expgui(expfile) {}
212	} elseif ![file exists $expgui(expfile)] {
213	update
214	set ans [
215	MyMessageBox -parent . -title "File Open Error" \
216	-message "File [file tail $expgui(expfile)] does not exist in [file dirname $expgui(expfile)]. OK to create?" \
217	-icon question -type {"Select other" "Create"} -default "select other" \
218	-helplink "expguierr.html OpenErr"
219	]
220	if {[string tolower $ans] != "create"} {set expgui(expfile) {}}
221	}
222	}
223	if {$expgui(expfile) == ""} {
224	# center the parent window because the getExpFileName window
225	# will be centered above it.
226	wm withdraw .
227	set x [expr [winfo screenwidth .]/2 - [winfo reqwidth .]/2 ]
228	set y [expr [winfo screenheight .]/2 - [winfo reqheight .]/2]
229	wm geom . +$x+$y
230	wm deiconify .
231	# windows needed this update before when using tk_getOpenFile.
232	# I am not sure it is still needed.
233	update
234	#
235	set expgui(expfile) [getExpFileName old]
236	}
237	if {$expgui(expfile) == ""} exit
238	# you've been warned this .EXP does not exist!
239	if ![file exists $expgui(expfile)] {
240	# create an "empty" exp file
241	createexp $expgui(expfile) \
242	[getstring "title for experiment $expgui(expfile)" 60 0]
243	}
244	catch {cd [string trim [file dirname $expgui(expfile)]]}
245
246	#
247	# >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
248	# <<<<<<<<<< BEGINNING OF MAIN: GLOBAL AREA FOR DATA EXTRACTION >>>>>>>>>>>
249	# >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
250	# load exp file and set up dialogs
251	proc loadexp {expfile} {
252	global expgui expmap entryvar entrycmd tcl_platform
253	# is this a compressed archive file?
254	if {[string match {*.O[0-9A-F][0-9A-F]} $expfile]} {
255	set expgui(expfile) {}
256	set expnam [file rootname $expfile]
257	set ans [MyMessageBox -parent . -title "Load Archived File" \
258	-message "Loading archived version of $expnam. Do you want to continue using the same experiment name or work with the archived version under a new name?" \
259	-icon question -type "{Use New Name} {Continue with current}" \
260	-default {Use New Name} \
261	-helplink "expguierr.html LoadArchived"
262	]
263	# archive the current .EXP file
264	if {$ans != "use new name" && [file exists $expfile]} {
265	# get the last archived version
266	set lastf [lindex [lsort [glob -nocomplain $expnam.{O\[0-9A-F\]\[0-9A-F\]}]] end]
267	if {$lastf == ""} {
268	set num 01
269	} else {
270	regexp {.*\.O([0-9A-F][0-9A-F])$} $lastf a num
271	scan $num %x num
272	if {$num >= 255} {
273	set num FF
274	} else {
275	set num [string toupper [format %.2x [incr num]]]
276	}
277	}
278	catch {
279	set newfile $expnam.O$num
280	file rename -force $expnam.EXP $newfile
281	set fp [open $expnam.LST a+]
282	puts $fp "\n----------------------------------------------"
283	puts $fp " Regressing to archive file [file tail $expfile]"
284	puts $fp " but first archiving [file tail $expnam.EXP] as [file tail $newfile]"
285	puts $fp "----------------------------------------------\n"
286	close $fp
287	}
288	}
289	file copy -force $expfile $expnam.EXP
290	set fmt [expload $expfile]
291	# if the file was not in the correct format, force a rewrite before use
292	if {$fmt < 0} {
293	# read error
294	return
295	} elseif {$fmt == 1} {
296	set expgui(changed) 0
297	} else {
298	set expgui(changed) 1
299	}
300	set expfile $expnam.EXP
301	if {$ans == "use new name"} {
302	SaveAsFile
303	set expfile $expgui(expfile)
304	}
305	} else {
306	set exploadtime [time {set fmt [expload $expfile]}]
307	if $expgui(debug) {puts "expload $exploadtime"}
308	# if the file was not in the correct format, force a rewrite before use
309	if {$fmt < 0} {
310	# read error
311	return
312	} elseif {$fmt == 1} {
313	set expgui(changed) 0
314	} else {
315	set expgui(changed) 1
316	}
317	}
318	# force exp files to be upper case, force save if name changes
319	set filetail [file tail $expfile]
320	set filetailcaps [string toupper $filetail]
321	if {$tcl_platform(platform) == "unix" && $filetail != $filetailcaps} {
322	set expgui(changed) 1
323	}
324	if {[file dirname $expfile] == "."} {
325	set expgui(expfile) $filetailcaps
326	} else {
327	set expgui(expfile) [file join \
328	[file dirname $expfile] $filetailcaps]
329	}
330
331	mapexp
332	set expgui(expModifiedLast) 0
333	catch {
334	set expgui(expModifiedLast) [file mtime $expgui(expfile)]
335	}
336	set expgui(last_History) [string range [string trim [lindex [exphistory last] 1]] 0 50 ]
337	# set the window/icon title
338	wm title . "EXPGUI $expfile"
339	set expgui(titleunchanged) 1
340	wm iconname . [file tail $expfile]
341
342	# reset the phase buttons
343	set expgui(curPhase) ""
344	# set the number of phases on the phase page
345	setphases
346
347	# disable the "global options" that don't make sense based on
348	# which histograms present
349	foreach num {1 2 3 4 5} {
350	set flag($num) 0
351	}
352	# save a list of the allowed modes, too
353	set expgui(AllowedHistSelectModes) {0 6}
354	foreach h $expmap(powderlist) {
355	if {[string range $expmap(htype_$h) 2 2] == "T"} {set flag(1) 1}
356	if {[string range $expmap(htype_$h) 1 2] == "NC"} {set flag(2) 1}
357	if {[string range $expmap(htype_$h) 1 2] == "XC" && \
358	[histinfo $h lam2] != 0.0} {set flag(3) 1}
359	if {[string range $expmap(htype_$h) 1 2] == "XC" && \
360	[histinfo $h lam2] == 0.0} {set flag(4) 1}
361	if {[string range $expmap(htype_$h) 1 2] == "XE"} {set flag(5) 1}
362	}
363	foreach num {1 2 3 4 5} \
364	lbl {TOF "CW Neutron" "Alpha12 Xray" "Monochromatic Xray" \
365	"Energy Disp Xray"} {
366	if $flag($num) {
367	$expgui(fm).option.menu.editmode entryconfigure $lbl -state normal
368	lappend expgui(AllowedHistSelectModes) $num
369	} else {
370	$expgui(fm).option.menu.editmode entryconfigure $lbl -state disabled
371	}
372	}
373	# disable traces on entryvar until we are ready
374	set entrycmd(trace) 0
375	trace vdelete entryvar w entvartrace
376
377	# propogate changes on the least squares page
378	set entryvar(cycles) [expinfo cycles]
379	set entrycmd(cycles) "expinfo cycles"
380	# set expgui(globalmode) 0
381	set expgui(printopt) "Print Options ([expinfo print])"
382	set entryvar(title) [expinfo title]
383	global printopts
384	foreach num [array names printopts] {
385	set entrycmd(printopt$num) "printsetting $num"
386	set entryvar(printopt$num) [printsetting $num]
387	}
388	# enable traces on entryvar
389	set entrycmd(trace) 1
390	trace variable entryvar w entvartrace
391
392	# set fo extraction on LS page
393	SetupExtractHist
394	# set convergence criterion
395	InitLSvars
396
397	# update the histogram list & update the page
398	sethistlist
399
400	# start checking for external changes
401	afterawhile
402	}
403
404	# called to reread the .EXP file
405	proc rereadexp {expfile} {
406	global expgui
407	if $expgui(changed) {
408	set decision [tk_dialog .instrSaveData {Save .EXP changes} \
409	{You have made changes to the Experiment. Rereading will cause the changes to be lost. Select an option:} \
410	{} 0 "Save and reread" "Reread without Save" "Cancel reread command"]
411	switch $decision {
412	0 { savearchiveexp }
413	1 { }
414	2 { return }
415	}
416	}
417	loadexp $expgui(expfile)
418	}
419
420	proc SaveAsFile {} {
421	global expgui
422	set newexpfile [getExpFileName new]
423	if {$newexpfile == ""} return
424	expwrite $newexpfile
425	set expgui(expfile) $newexpfile
426	catch {cd [string trim [file dirname $expgui(expfile)]]}
427	set expgui(changed) 0
428	set expgui(expModifiedLast) [file mtime $expgui(expfile)]
429	set expgui(last_History) [string range [string trim [lindex [exphistory last] 1]] 0 50 ]
430	# set the window/icon title
431	wm title . $expgui(expfile)
432	set expgui(titleunchanged) 1
433	wm iconname . [file tail $expgui(expfile)]
434	# set convergence criterion
435	InitLSvars
436	}
437
438	# called to read a different .EXP file
439	proc readnewexp {} {
440	global expgui expmap
441	if $expgui(changed) {
442	set decision [tk_dialog .instrSaveData {Save .EXP changes} \
443	{You have made changes to the Experiment. Reading a different file without first saving will cause the changes to be lost. Select an option:} \
444	{} 0 "Save and read" "Read without Save" "Cancel read command"]
445	switch $decision {
446	0 { savearchiveexp }
447	1 { }
448	2 { return }
449	}
450	}
451	set newexpfile [getExpFileName old]
452	if {$newexpfile == ""} return
453
454	# switch to the 1st page
455	RaisePage lsFrame
456
457	if ![file exists $newexpfile] {
458	# you've been warned this .EXP does not exist!
459	# create an "empty" exp file
460	createexp $newexpfile \
461	[getstring "title for experiment $newexpfile" 60 0]
462	}
463	set expgui(expfile) $newexpfile
464	catch {cd [string trim [file dirname $expgui(expfile)]]}
465	set expgui(globalmode) 0
466	loadexp $expgui(expfile)
467
468	# reset the phase selection
469	set expgui(curPhase) {}
470
471	# select the first histogram in the list by default (if there are any)
472	if {[llength $expmap(histlistboxcontents)] > 0} {
473	set expgui(curhist) 0
474	} else {
475	set expgui(curhist) {}
476	}
477	if {[CountHistory] > 100} {
478	DeleteHistoryRecords "This .EXP file has [CountHistory] history records\nErasing most will speed EXPGUI"
479	}
480	}
481
482	#------------- set up data read/write layer ----------------------
483	# trace routine on entryvar
484	proc entvartrace {array elem action} {
485	global expgui entrycmd entryvar entrybox
486	if !$entrycmd(trace) return
487
488	catch {
489	if {$entrycmd($elem) == ""} return
490	incr expgui(changed)
491	if $expgui(debug) {puts "$entrycmd($elem) set $entryvar($elem) "}
492	if {$entrycmd($elem) == ""} return
493	if [catch {
494	set result [eval $entrycmd($elem) set [list $entryvar($elem)]]
495	if {!$result} {
496	if $expgui(debug) {puts "error with $entrycmd($elem)"}
497	catch {$entrybox($elem) config -fg red}
498	} else {
499	catch {$entrybox($elem) config -fg black}
500	}
501	if {[string match "*atominfo" [lindex $entrycmd($elem) 0]]} {
502	after idle "UpdateAtomLine \
503	[list [lindex $entrycmd($elem) 2]] \
504	[lindex $entrycmd($elem) 1]"
505	}
506	} errmsg] {error $errmsg}
507	}
508	}
509
510	# disable traces on entryvar until we are ready
511	set entrycmd(trace) 0
512	trace variable entryvar w entvartrace
513
514	#
515	#
516	#
517	##############################################################################
518	##### #####################################################
519	##### PROCEDURES SECTION #####################################################
520	##### #####################################################
521	##############################################################################
522
523	# save some of the global options in ~/.gsas_config
524	proc SaveOptions {} {
525	global expgui env tcl_platform graph peakinfo
526	set fp [open [file join ~ .gsas_config] a]
527	foreach item {archive asorttype hsorttype filesort disaglSeparateBox \
528	font autoexpload autoiconify autotick} {
529	puts $fp "set expgui($item) $expgui($item)"
530	}
531	if {$tcl_platform(platform) != "windows"} {
532	puts $fp "set env(GSASBACKSPACE) $env(GSASBACKSPACE)"
533	}
534	foreach v {printout legend outname outcmd autoraise color_excl \
535	color_obs color_calc} {
536	puts $fp "set graph($v) $graph($v)"
537	}
538	foreach v {obssym obssize exclsym exclsize} {
539	puts $fp "set peakinfo($v) $peakinfo($v)"
540	}
541	close $fp
542	}
543
544	proc About { } {
545	global expgui expmap
546	tk_dialog .about {About...} \
547	"EXPGUI\n\
548	Jonathan Wasserman and Brian Toby\n\
549	NIST Center for Neutron Research\n\n\
550	2000, Not subject to copyright\n\n\
551	Revision [lindex $expgui(Revision) 1] (readexp.tcl [lindex $expmap(Revision) 1])\n\n\
552	Cite: B. H. Toby, EXPGUI, a graphical\n\
553	user interface for GSAS, J. Appl. Cryst.\n\
554	34, 210-21 (2001).
555	\n\n\
556	Generalized Structure Analysis System\n(GSAS)\n\
557	A. C. Larson and\n R. B. Von Dreele,\n LANSCE, Los Alamos\n\n\
558	" \
559	info 0 OK
560	}
561	proc Cite { } {
562	global expgui expmap
563	tk_dialog .about {Citations...} \
564	"If you use EXPGUI, please cite\n\n\
565	B.H. Toby, EXPGUI, a graphical\n\
566	user interface for GSAS, J. Appl. Cryst.\n\
567	34, 210-21 (2001).\n\n\
568	as well as\n\n\
569	A.C. Larson and R.B. Von Dreele,\n\
570	\"General Structure Analysis System (GSAS)\",\n\
571	Los Alamos National Laboratory Report\n\
572	LAUR 86-748 (2000)." \
573	info 0 OK
574	}
575
576	# this proc gets called when the export coordinate button is pressed
577	# it loads export
578	proc BuildCoordExpMenu {menu} {
579	global expgui_cmdlist expgui
580	# do this only once
581	$menu config -postcommand {}
582	$menu delete 1 end
583	# add the cif export routine
584	set cmd gsas2cif
585	set action {}
586	catch {set action [lindex $expgui_cmdlist($cmd) 0]}
587	if {$action != "" && $action != "-"} {
588	$menu add command -label $cmd -command [subst $action]
589	}
590	# get a list of files to read
591	set filelist [glob -nocomplain [file join $expgui(scriptdir) export_*.tcl]]
592	foreach file $filelist {
593	source $file
594	$menu add command -label $label -command $action
595	}
596	}
597
598	# utility export routines for the export_*.tcl files:
599	# make a box for export
600	proc MakeExportBox {win title webref} {
601	global expmap expgui
602	catch {destroy $win}
603	toplevel $win
604	wm title $win "Export coordinates"
605	if {$webref != ""} {
606	bind $win <Key-F1> $webref
607	}
608	pack [label $win.lbl -text $title] -side top -anchor center
609	pack [frame $win.ps] -side top -anchor w
610	pack [label $win.ps.lbl -text "Select phase: "] -side left
611	foreach num $expmap(phaselist) {
612	pack [button $win.ps.$num -text $num \
613	-command "SetExportPhase $num $win"] -side left
614	}
615	# leave a place for format-specific items
616	pack [frame $win.special] -side top
617	pack [frame $win.but] -side top -fill x -expand yes
618	pack [button $win.but.1 -text Write -command "destroy $win"] -side left
619	SetExportPhase [lindex $expmap(phaselist) 0] $win
620	pack [button $win.but.2 -text Quit \
621	-command "set expgui(export_phase) 0;destroy $win"] -side left
622	pack [button $win.but.help -text Help -bg yellow \
623	-command "MakeWWWHelp expgui.html ExportMSI"] \
624	-side right
625	}
626
627	# set the phase in response to the button
628	proc SetExportPhase {num win} {
629	global expmap expgui
630	foreach n $expmap(phaselist) {
631	if {$n == $num} {
632	$win.ps.$n config -relief sunken;
633	set expgui(export_phase) $num
634	} else {
635	$win.ps.$n config -relief raised
636	}
637	}
638	}
639
640	# wait until idle
641	proc afterawhile {} {
642	# cancel any other instances of this loop
643	after cancel afterawhile
644	after cancel whenidle
645	after cancel whenidle
646	after idle whenidle
647	}
648
649	# This is called every 2 seconds to check for changes to the .EXP file
650	proc whenidle {} {
651	global expgui tcl_platform
652	if $expgui(titleunchanged) {
653	if {$expgui(changed) != 0} {
654	wm title . "$expgui(expfile) (modified)"
655	set expgui(titleunchanged) 0
656	}
657	}
658	if {$expgui(expModifiedLast) == 0} {
659	after 2000 afterawhile
660	return
661	}
662	if {![file exists $expgui(expfile)]} {
663	after 2000 afterawhile
664	return
665	}
666	if {[file mtime $expgui(expfile)] != $expgui(expModifiedLast)} {
667	# we are "locked". Note that whenidle loop will be restarted later
668	if {$tcl_platform(platform) == "windows" && [file exists expgui.lck]} {
669	return
670	}
671	set ans [ReloadExpMsg [file tail $expgui(expfile)] $expgui(changed)]
672
673	if {$ans == 0} {
674	loadexp $expgui(expfile)
675	} elseif {$ans == 1} {
676	# reset the time to the next version
677	set expgui(expModifiedLast) [file mtime $expgui(expfile)]
678	} elseif {$ans == 2} {
679	SaveAsFile
680	}
681	}
682	after 2000 afterawhile
683	}
684
685	# place a message about changes over the main window
686	proc ReloadExpMsg {file changes} {
687	global expgui tcl_platform
688	set msg "File $file has been modified by another program"
689	if {$changes == 1} {
690	append msg " and you have made a change to this version.\n"
691	} elseif {$changes > 0} {
692	append msg " and you have made $changes changes to this version.\n"
693	} else {
694	append msg ".\n"
695	}
696	append msg "Do you want to use the newer (modified) version or continue with the older (previous) version of the file?"
697
698	set w .ask
699	catch {destroy $w}
700	toplevel $w -class Dialog
701	wm title $w "Reload?"
702	wm iconname $w "Reload?"
703	wm protocol $w WM_DELETE_WINDOW { }
704	wm transient $w .
705	bind $w <Key-F1> "MakeWWWHelp expguierr.html Overwrite"
706	pack [button $w.help -text Help -bg yellow \
707	-command "MakeWWWHelp expguierr.html Overwrite"] \
708	-side top -anchor e
709	frame $w.bot
710	pack $w.bot -side bottom
711	frame $w.top -class FixedFont
712	pack $w.top -side top -fill both -expand 1
713	label $w.top.msg -justify left \
714	-wraplength 5i -font {Times 18} \
715	-text $msg
716	if {$tcl_platform(platform) == "windows"} {
717	$w.top.msg config -font {Times 14}
718	}
719	pack $w.top.msg -side right -expand 1 -fill both -padx 3m -pady 3m
720	pack [button $w.bot.1 -text "Load new" \
721	-default active -command "set expgui(dialogbutton) 0" \
722	] -side left -expand 1 -padx 3m -pady 2m
723	pack [button $w.bot.2 -text "Continue with old" \
724	-command "set expgui(dialogbutton) 1"] \
725	-side left -expand 1 -padx 3m -pady 2m
726	if {$changes > 0} {
727	pack [button $w.bot.3 -text "Save edited version" \
728	-command "set expgui(dialogbutton) 2"] \
729	-side left -expand 1 -padx 3m -pady 2m
730	}
731	# Create a binding for <Return> on the dialog
732	bind $w <Return> "tkButtonInvoke $w.bot.1"
733	wm withdraw $w
734	update idletasks
735
736	# for windows put the box in the upper left, for
737	# unix center it over the parent (in unix it appears later)
738	#if {$tcl_platform(platform) == "windows"} {
739	#wm geom $w +0+0
740	#} else {
741
742	# for now, always center the message over the main window
743	# center the new window in the middle of the parent
744	set x [expr [winfo x .] + [winfo width .]/2 - \
745	[winfo reqwidth $w]/2 - [winfo vrootx .]]
746	set y [expr [winfo y .] + [winfo height .]/2 - \
747	[winfo reqheight $w]/2 - [winfo vrooty .]]
748	wm geom $w +$x+$y
749	#}
750	wm deiconify $w
751
752	# Grab the focus
753	set oldFocus [focus]
754	set oldGrab [grab current $w]
755	if {[string compare $oldGrab ""]} {
756	set grabStatus [grab status $oldGrab]
757	}
758	catch {grab $w}
759	focus $w.bot.1
760	# for windows rearrange window stacking
761	# -- Removed since this will normally happen after the GSAS program
762	# has finished
763	#if {$tcl_platform(platform) == "windows"} {
764	#lower .
765	#raise $w .
766	#}
767	update idletasks
768
769	tkwait variable expgui(dialogbutton)
770	catch {focus $oldFocus}
771	destroy $w
772	if {[string compare $oldGrab ""]} {
773	if {![string compare $grabStatus "global"]} {
774	catch {grab -global $oldGrab}
775	} else {
776	catch {grab $oldGrab}
777	}
778	}
779	# for windows rearrange window stacking
780	#if {$tcl_platform(platform) == "windows"} {
781	#raise .
782	#}
783	return $expgui(dialogbutton)
784	}
785
786	# -------- called to confirm before exiting
787	proc catchQuit {} {
788	if {[confirmBeforeSave] == "Continue"} {
789	destroy .
790	}
791	}
792	# save the .EXP file before exiting?
793	proc confirmBeforeSave {} {
794	global expgui
795	if !$expgui(changed) {
796	return "Continue"
797	}
798	set decision [tk_dialog .instrSaveData {Save .EXP changes} \
799	{You have made changes to the Experiment, but the changes are not saved. Select an option:} \
800	{} 0 "Save and Exit" "Exit without Save" "Cancel exit command"]
801	switch $decision {
802	0 { savearchiveexp; return "Continue" }
803	1 { return "Continue" }
804	2 { return "Cancel" }
805	}
806	}
807
808	# setup buttons for each phase on the phase page
809	proc setphases {} {
810	global expgui expmap
811	eval destroy [winfo children $expgui(phaseFrame).top.ps]
812	pack [label $expgui(phaseFrame).top.ps.0 -text Phase:] -side left
813	foreach num $expmap(phaselist) {
814	pack [button $expgui(phaseFrame).top.ps.$num -text $num \
815	-command "SelectOnePhase $num" -padx 1.5m] -side left
816	}
817	if {[file executable $expgui(exptool)] && \
818	[llength $expmap(phaselist)]} {
819	pack [button $expgui(phaseFrame).top.ps.10 \
820	-text "Replace" -command MakeReplacePhaseBox \
821	] -side left
822	}
823	}
824
825	# Procedure to respond to changes the phase.
826	# This loads the "phases" widgets with data corresponding to the selected phase.
827	proc SelectOnePhase {num} {
828	global entryvar entrycmd entrybox expmap expgui
829	# if no phase has been selected, select the first one
830	if {$num == ""} {set num [lindex $expmap(phaselist) 0]}
831
832	set crsPhase {}
833	$expgui(atomxform) config -text "Xform Atoms" -state disabled
834	foreach n $expmap(phaselist) type $expmap(phasetype) {
835	if {$n == $num} {
836	catch {$expgui(phaseFrame).top.ps.$num config -relief sunken}
837	set crsPhase $num
838	if {$type == 3} {
839	set expgui(phasetype) "Magnetic\nOnly"
840	} elseif {$type == 2} {
841	set expgui(phasetype) "Magnetic\n& Nuclear"
842	} elseif {$type == 4} {
843	set expgui(phasetype) "Macromolecular"
844	} else {
845	set expgui(phasetype) ""
846	}
847	} else {
848	catch {$expgui(phaseFrame).top.ps.$n config -relief raised}
849	}
850	}
851	# no phase is selected
852	if {$crsPhase == "" \|\| [llength $expmap(phaselist)] == 0} {
853	# disable traces on entryvar
854	set entrycmd(trace) 0
855	set entrycmd(phasename) ""
856	set entryvar(phasename) ""
857	foreach ent {a b c alpha beta gamma cellref celldamp} {
858	set entrycmd($ent) ""
859	set entryvar($ent) ""
860	}
861	set expgui(curPhase) {}
862	# enable traces on entryvar
863	set entrycmd(trace) 1
864	$expgui(EditingAtoms) config -text ""
865	DisplayAtom 0 0
866	DisplayU 0 0
867	DisplayRefFlags 0 0
868	$expgui(atomlistbox) delete 0 end
869	return
870	}
871
872	# don't reload the last displayed phase
873	if {$expgui(curPhase) == $crsPhase} return
874
875	##########################################################
876	# load and display a phase
877	##########################################################
878	# disable traces on entryvar while loading
879	set entrycmd(trace) 0
880	# phase title
881	set entrycmd(phasename) "phaseinfo $crsPhase name"
882	set entryvar(phasename) [phaseinfo $crsPhase name]
883	# cell parameters & flags
884	foreach ent {a b c alpha beta gamma cellref celldamp} {
885	set entrycmd($ent) "phaseinfo $crsPhase $ent"
886	set entryvar($ent) [phaseinfo $crsPhase $ent]
887	# reset item to black
888	catch {$entrybox($ent) config -fg black}
889	}
890
891	# initialize atoms display & disable
892	DisplayAtom 0 0
893	DisplayU 0 0
894	DisplayRefFlags 0 0
895	$expgui(EditingAtoms) config -text ""
896
897	DisplayAllAtoms $crsPhase
898
899	# enable traces on entryvar now
900	set entrycmd(trace) 1
901	}
902
903	set expgui(noreenterDisplayAllAtoms) 0
904	# Populate expgui(atomlistbox) (a ScrolledListBox) with atoms
905	# from the selected phase.
906	proc DisplayAllAtoms {curPhase "mode reset"} {
907	global entryvar entrycmd expmap expgui
908	# if it does not show, we don't have a phase or we are already displaying
909	# don't bother
910	if {$expgui(pagenow) != "phaseFrame"} return
911	if {$curPhase == ""} return
912	if $expgui(noreenterDisplayAllAtoms) return
913	# prevent reentry
914	set expgui(noreenterDisplayAllAtoms) 1
915	# set the current phase
916	set expgui(curPhase) $curPhase
917	if {$mode != "reset"} {
918	# save the scrolled position
919	set pos [lindex [$expgui(atomlistbox) yview] 0]
920	} else {
921	# for reset, do not keep the previously selected atoms
922	set expgui(selectedatomlist) {}
923	}
924	$expgui(atomlistbox) delete 0 end
925	# displaying a macromolecular phase?
926	if {[lindex $expmap(phasetype) [expr {$expgui(curPhase) - 1}]] == 4} {
927	set mm 1
928	$expgui(phaseFrame).top.ps.10 config -state disabled
929	$expgui(AddAtomBut) config -state disabled
930	pleasewait "loading atoms..."
931	} else {
932	set mm 0
933	if {[file executable $expgui(exptool)]} {
934	$expgui(phaseFrame).top.ps.10 config -state normal
935	$expgui(AddAtomBut) config -state normal
936	}
937	}
938
939	# prepare header info
940	set maxline I
941	set phase $expgui(curPhase)
942	set atomlist {}
943	set typehead "type "
944	set namehead " name "
945	set multhead "Mult"
946	set coordhead " "
947	if {$mm} {
948	set cmd mmatominfo
949	set frachead "Occ."
950	} else {
951	set cmd atominfo
952	set frachead "Occupancy"
953	}
954	set reshead "res/grp/#"
955	# sort the atoms, as requested
956	if {$expgui(asorttype) == "type"} {
957	# sort on atom type
958	set typehead "type* "
959	foreach atom $expmap(atomlist_$phase) {
960	lappend atomlist "$atom [$cmd $phase $atom type] $phase"
961	}
962	set expmap(atomlistboxcontents) [lsort -ascii -index 1 $atomlist]
963	} elseif {$expgui(asorttype) == "number"} {
964	# sort on atom number
965	set namehead "* name "
966	foreach atom $expmap(atomlist_$phase) {
967	lappend atomlist "$atom $atom $phase"
968	}
969	set expmap(atomlistboxcontents) [lsort -integer -index 1 $atomlist]
970	} elseif {$expgui(asorttype) == "mult"} {
971	if {$mm} {
972	set reshead "res*/grp/#"
973	foreach atom $expmap(atomlist_$phase) {
974	lappend atomlist "$atom [mmatominfo $phase $atom residue] $phase"
975	}
976	set expmap(atomlistboxcontents) [lsort -ascii -index 1 $atomlist]
977	} else {
978	# sort on atom number
979	set multhead "Mlt*"
980	foreach atom $expmap(atomlist_$phase) {
981	lappend atomlist "$atom [atominfo $phase $atom mult] $phase"
982	}
983	set expmap(atomlistboxcontents) [lsort -integer -decreasing -index 1 $atomlist]
984	}
985	} elseif {$expgui(asorttype) == "occupancy"} {
986	# sort on atom number
987	if {$mm} {
988	set frachead " Occ* "
989	} else {
990	set frachead " Occup* "
991	}
992	foreach atom $expmap(atomlist_$phase) {
993	lappend atomlist "$atom [$cmd $phase $atom frac] $phase"
994	}
995	set expmap(atomlistboxcontents) [lsort -real -decreasing -index 1 $atomlist]
996	} elseif {$expgui(asorttype) == "x"} {
997	# sort on x
998	set coordhead "(x*)"
999	foreach atom $expmap(atomlist_$phase) {
1000	lappend atomlist "$atom [$cmd $phase $atom x] $phase"
1001	}
1002	set expmap(atomlistboxcontents) [lsort -real -index 1 $atomlist]
1003	} elseif {$expgui(asorttype) == "y"} {
1004	# sort on y
1005	set coordhead "(y*)"
1006	foreach atom $expmap(atomlist_$phase) {
1007	lappend atomlist "$atom [$cmd $phase $atom y] $phase"
1008	}
1009	set expmap(atomlistboxcontents) [lsort -real -index 1 $atomlist]
1010	} elseif {$expgui(asorttype) == "z"} {
1011	# sort on z
1012	set coordhead "(z*)"
1013	foreach atom $expmap(atomlist_$phase) {
1014	lappend atomlist "$atom [$cmd $phase $atom z] $phase"
1015	}
1016	set expmap(atomlistboxcontents) [lsort -real -index 1 $atomlist]
1017	} else {
1018	error "Bad expgui(asorttype) = $expgui(asorttype)"
1019	}
1020
1021	set expgui(atomlistboxline) {}
1022	# loop over atoms
1023	foreach tuple $expmap(atomlistboxcontents) {
1024	set atom [lindex $tuple 0]
1025	set phase [lindex $tuple 2]
1026	lappend expgui(atomlistboxline) $atom
1027	$expgui(atomlistbox) insert end \
1028	[FormatAtomLine $atom $phase maxline]
1029	}
1030	$expgui(atomtitle) delete 0 end
1031
1032	# create the header
1033	if {$mm} {
1034	$expgui(atomtitle) insert end [format "%12s %9s %6s %8s%29s %4s %s" \
1035	$namehead $reshead $typehead "ref/damp " \
1036	"fractional coordinates$coordhead" \
1037	"$frachead" \
1038	" Uiso"]
1039	donewait
1040	} elseif {$maxline == "A"} {
1041	$expgui(atomtitle) insert end [format "%10s %6s %8s%29s %9s %s" \
1042	$namehead $typehead "ref/damp " \
1043	"fractional coordinates$coordhead" \
1044	"$multhead $frachead" \
1045	" Uiso/Uij "]
1046	} else {
1047	$expgui(atomtitle) insert end [format "%10s %6s %8s%29s %9s %s" \
1048	$namehead $typehead "ref/damp " \
1049	"fractional coordinates$coordhead" \
1050	"$multhead $frachead" \
1051	" Uiso"]
1052	}
1053	if {$mode != "reset"} {
1054	# restore the selected items
1055	foreach i $expgui(selectedatomlist) {
1056	$expgui(atomlistbox) selection set $i
1057	}
1058	# restore the last scrolled position
1059	$expgui(atomlistbox) yview moveto $pos
1060	}
1061	# clear the reentry flag
1062	set expgui(noreenterDisplayAllAtoms) 0
1063	}
1064
1065	proc FormatAtomLine {atom phase maxline_var} {
1066	global expmap
1067	if {[lindex $expmap(phasetype) [expr {$phase - 1}]] == 4} {
1068	foreach type {x u f} {
1069	if {[mmatominfo $phase $atom ${type}ref]} {
1070	append refflag "[string toupper $type][mmatominfo $phase $atom ${type}damp] "
1071	} else {
1072	append refflag " [mmatominfo $phase $atom ${type}damp] "
1073	}
1074	}
1075	set line [format \
1076	"%5d %-6s %-3s%-2s%4d %-6s %8s %9.5f%9.5f%9.5f%8.4f %7.4f" \
1077	$atom \
1078	[mmatominfo $phase $atom label] \
1079	[mmatominfo $phase $atom residue] \
1080	[mmatominfo $phase $atom group] \
1081	[mmatominfo $phase $atom resnum] \
1082	[mmatominfo $phase $atom type] \
1083	$refflag \
1084	[mmatominfo $phase $atom x] \
1085	[mmatominfo $phase $atom y] \
1086	[mmatominfo $phase $atom z] \
1087	[mmatominfo $phase $atom frac] \
1088	[mmatominfo $phase $atom Uiso]
1089	]
1090	} elseif {[atominfo $phase $atom temptype] == "A"} {
1091	foreach type {x u f} {
1092	if {[atominfo $phase $atom ${type}ref]} {
1093	append refflag "[string toupper $type][atominfo $phase $atom ${type}damp] "
1094	} else {
1095	append refflag " [atominfo $phase $atom ${type}damp] "
1096	}
1097	}
1098	# want to set maxline in parent
1099	upvar $maxline_var maxline
1100	set maxline A
1101	# aniso
1102	set line [format "%3d %-6s %-6s %8s %10.6f%10.6f%10.6f%4d%9.4f" \
1103	$atom \
1104	[atominfo $phase $atom label] \
1105	[atominfo $phase $atom type] \
1106	$refflag \
1107	[atominfo $phase $atom x] \
1108	[atominfo $phase $atom y] \
1109	[atominfo $phase $atom z] \
1110	[atominfo $phase $atom mult] \
1111	[atominfo $phase $atom frac]
1112	]
1113	append line [format " %9.5f%9.5f%9.5f%9.5f%9.5f%9.5f" \
1114	[atominfo $phase $atom U11] \
1115	[atominfo $phase $atom U22] \
1116	[atominfo $phase $atom U33] \
1117	[atominfo $phase $atom U12] \
1118	[atominfo $phase $atom U23] \
1119	[atominfo $phase $atom U13]
1120	]
1121	} else {
1122	foreach type {x u f} {
1123	if {[atominfo $phase $atom ${type}ref]} {
1124	append refflag "[string toupper $type][atominfo $phase $atom ${type}damp] "
1125	} else {
1126	append refflag " [atominfo $phase $atom ${type}damp] "
1127	}
1128	}
1129	set line [format \
1130	"%3d %-6s %-6s %8s %10.6f%10.6f%10.6f%4d%9.4f %9.5f" \
1131	$atom \
1132	[atominfo $phase $atom label] \
1133	[atominfo $phase $atom type] \
1134	$refflag \
1135	[atominfo $phase $atom x] \
1136	[atominfo $phase $atom y] \
1137	[atominfo $phase $atom z] \
1138	[atominfo $phase $atom mult] \
1139	[atominfo $phase $atom frac] \
1140	[atominfo $phase $atom Uiso]
1141	]
1142	}
1143	return $line
1144	}
1145
1146	# update the display of atom as they are changed
1147	proc UpdateAtomLine {atomlist phase} {
1148	global expgui
1149	# for lots of atoms, it is faster to repaint the listbox
1150	if {[llength $atomlist] > 25} {
1151	DisplayAllAtoms $expgui(curPhase) noreset
1152	return
1153	}
1154	foreach atom $atomlist {
1155	set linenum [lsearch -exact $expgui(atomlistboxline) $atom]
1156	$expgui(atomlistbox) delete $linenum
1157	$expgui(atomlistbox) insert $linenum \
1158	[FormatAtomLine $atom $phase maxline]
1159	}
1160	# restore the selected items
1161	foreach i $expgui(selectedatomlist) {
1162	$expgui(atomlistbox) selection set $i
1163	}
1164	}
1165
1166	# Procedure to select all atoms in response to a right-click
1167	proc SelectAllAtoms {} {
1168	global expgui
1169	$expgui(atomlistbox) selection set 0 end
1170	# call editRecord in case trace was called before the selection was made
1171	editRecord
1172	}
1173
1174	# Procedure to respond to left mouse release in the atoms Pane
1175	proc editRecord { args } {
1176	global entrycmd expgui
1177	set expgui(selectedatomlist) [$expgui(atomlistbox) curselection]
1178	# disable traces on entryvar for right now
1179	set entrycmd(trace) 0
1180
1181	if {[llength $expgui(selectedatomlist)] == 0} {
1182	if $expgui(debug) {error "Attempt display non-existent atoms"}
1183	} elseif {[llength $expgui(selectedatomlist)] == 1} {
1184	editOneRecord $expgui(selectedatomlist)
1185	} else {
1186	editMultipleRecords $expgui(selectedatomlist)
1187	}
1188	# reenable traces on entryvar
1189	set entrycmd(trace) 1
1190	# repaint the atoms box in case anything was changed
1191	# DisplayAllAtoms noreset
1192	}
1193
1194	proc editOneRecord { AtomIndex } {
1195	global expmap expgui
1196	# get atom number & phase
1197	set tuple [lindex $expmap(atomlistboxcontents) $AtomIndex]
1198	set atomnum [lindex $tuple 0]
1199	set p [lindex $tuple 2]
1200	DisplayU $atomnum $p
1201	DisplayAtom $atomnum $p
1202	DisplayRefFlags $atomnum $p
1203	$expgui(EditingAtoms) config -text "Editing atom #$atomnum -- [atominfo $p $atomnum label]"
1204	$expgui(atomxform) config -text "Xform Atom" -state normal
1205	}
1206
1207	# this will not work for a multi-phase list of atoms (yet)
1208	proc editMultipleRecords { AtomIndexList } {
1209	global expmap expgui
1210	set numberList {}
1211	# current phase
1212	set p $expgui(curPhase)
1213	foreach AtomIndex $AtomIndexList {
1214	# get atom number & phase
1215	set tuple [lindex $expmap(atomlistboxcontents) $AtomIndex]
1216	lappend numberList [lindex $tuple 0]
1217	# set p [lindex $tuple 2]
1218	}
1219	# this needs to track by phase
1220	$expgui(EditingAtoms) config -text \
1221	"Set refinement options: atoms [CompressList $numberList]"
1222	DisplayU 0 0
1223	DisplayAtom 0 0
1224	# this needs to track by phase
1225	DisplayRefFlags $numberList $p
1226	$expgui(atomxform) config -text "Xform Atoms" -state normal
1227	}
1228
1229	# format a string of numbers to save space, e.g. "1 2 3 4 6 7 19 13 14 15"
1230	# becomes "1-4,6,7,13-15,19"
1231	proc CompressList {numberList "max 9999"} {
1232	# format the number list to save space
1233	set lastnum -99
1234	set flist {}
1235	set count 0
1236	set length 0
1237	if [catch {set sortlist [lsort -integer $numberList]}] {return $numberList}
1238	foreach num $sortlist {
1239	set next [expr $lastnum+1]
1240	if {$num != $next} {
1241	if {$count == 0 && $flist != ""} {
1242	if {[string length $flist] - $length > $max} {
1243	set length [string length $flist]
1244	append flist ",\n$num"
1245	} else {
1246	append flist ",$num"
1247	}
1248	} elseif {$count == 1 && $flist != ""} {
1249	if {[string length $flist] - $length > $max} {
1250	set length [string length $flist]
1251	append flist ",$lastnum,\n$num"
1252	} else {
1253	append flist ",$lastnum,$num"
1254	}
1255	} elseif {$flist != ""} {
1256	if {[string length $flist] - $length > $max} {
1257	set length [string length $flist]
1258	append flist "-$lastnum,\n$num"
1259	} else {
1260	append flist "-$lastnum,$num"
1261	}
1262	} else {
1263	append flist "$num"
1264	}
1265	set lastnum $num
1266	set count 0
1267	} else {
1268	incr count
1269	incr lastnum
1270	}
1271	}
1272	if {$count == 1 && $flist != ""} {
1273	append flist ",$lastnum"
1274	} elseif {$flist != "" && $count > 1} {
1275	append flist "-$lastnum"
1276	}
1277	return $flist
1278	}
1279
1280	# Procedure to display Isotropic or Anisotropic temperature factors
1281	# Changes the display to one entry widget for Isotropic motion OR
1282	# 6 entry widgets for Anisotropic motion in Frame3.
1283	# or disables the widet entirly if atom = 0
1284	proc DisplayU { atomnum p} {
1285	global expgui entryvar entrycmd expmap
1286	set mm 0
1287	if {$atomnum == 0} {
1288	set iOrA disable
1289	} elseif {[lindex $expmap(phasetype) 0] == 4} {
1290	set mm 1
1291	set iOrA I
1292	} else {
1293	set iOrA [atominfo $p $atomnum temptype]
1294	}
1295
1296	set firstbox [lindex $expgui(anisolabels) 0]
1297	if { $iOrA == "A" } {
1298	$firstbox config -text "U11 "
1299	foreach item $expgui(anisolabels) {
1300	$item config -fg black
1301	}
1302	foreach item $expgui(anisoentry) var {U11 U22 U33 U12 U13 U23} {
1303	set entrycmd($var) "atominfo $p $atomnum $var"
1304	set entryvar($var) [eval $entrycmd($var)]
1305	$item config -fg black -state normal -bg white
1306	}
1307	} elseif { $iOrA == "I" \|\| $iOrA == "disable"} {
1308	foreach item $expgui(anisolabels) {
1309	$item config -fg $expgui(bkgcolor1)
1310	}
1311	foreach item [lrange $expgui(anisoentry) 1 end] \
1312	var {U22 U33 U12 U13 U23} {
1313	set entrycmd($var) ""
1314	set entryvar($var) ""
1315	$item config -fg $expgui(bkgcolor1) -bg $expgui(bkgcolor1) \
1316	-state disabled
1317	}
1318	if { $iOrA == "disable"} {
1319	set entrycmd($var) ""
1320	set entryvar($var) ""
1321	[lindex $expgui(anisoentry) 0] config \
1322	-fg $expgui(bkgcolor1) -bg $expgui(bkgcolor1) \
1323	-state disabled
1324	} elseif {$mm} {
1325	set entrycmd(U11) "mmatominfo $p $atomnum Uiso"
1326	set entryvar(U11) [eval $entrycmd(U11)]
1327	$firstbox config -text Uiso -fg black
1328	[lindex $expgui(anisoentry) 0] config -fg black -bg white -state normal
1329	} else {
1330	set entrycmd(U11) "atominfo $p $atomnum Uiso"
1331	set entryvar(U11) [eval $entrycmd(U11)]
1332	$firstbox config -text Uiso -fg black
1333	[lindex $expgui(anisoentry) 0] config -fg black -bg white -state normal
1334	}
1335	}
1336	}
1337
1338	# need to think about multiple phases
1339
1340	# Procedure to display refinement flags
1341	proc DisplayRefFlags { atomnum p} {
1342	global expgui entryvar entrycmd expmap
1343	if {$atomnum == 0} {
1344	foreach label $expgui(atomreflbl) {
1345	$label config -fg $expgui(bkgcolor1)
1346	}
1347	foreach entry $expgui(atomref) {
1348	$entry config -state disabled \
1349	-fg $expgui(bkgcolor1) -bg $expgui(bkgcolor1)
1350	# turn off checkbuttons
1351	catch {$entry deselect}
1352
1353	}
1354	return
1355	}
1356	foreach label $expgui(atomreflbl) {
1357	$label config -fg black
1358	}
1359	foreach entry $expgui(atomref) {
1360	$entry config -state normal -fg black -bg $expgui(bkgcolor1)
1361	}
1362	if {[lindex $expmap(phasetype) 0] == 4} {
1363	foreach var {xref uref fref xdamp udamp fdamp} {
1364	set entrycmd($var) "mmatominfo $p [list $atomnum] $var"
1365	set entryvar($var) [eval $entrycmd($var)]
1366	}
1367	} else {
1368	foreach var {xref uref fref xdamp udamp fdamp} {
1369	set entrycmd($var) "atominfo $p [list $atomnum] $var"
1370	set entryvar($var) [eval $entrycmd($var)]
1371	}
1372	}
1373	}
1374
1375	# Procedure to display an atom in the atom edit boxes
1376	proc DisplayAtom { atomnum p} {
1377	global expgui entryvar entrycmd expmap
1378	if {$atomnum == 0} {
1379	foreach label $expgui(atomlabels) {
1380	$label config -fg $expgui(bkgcolor1)
1381	}
1382	foreach entry $expgui(atomentry) {
1383	$entry config -state disabled \
1384	-fg $expgui(bkgcolor1) -bg $expgui(bkgcolor1)
1385	}
1386	return
1387	}
1388	foreach label $expgui(atomlabels) {
1389	$label config -fg black
1390	}
1391	foreach entry $expgui(atomentry) {
1392	$entry config -state normal -fg black -bg white
1393	}
1394	if {[lindex $expmap(phasetype) 0] == 4} {
1395	foreach var {x y z label frac } {
1396	set entrycmd($var) "mmatominfo $p $atomnum $var"
1397	set entryvar($var) [eval $entrycmd($var)]
1398	}
1399	} else {
1400	foreach var {x y z label frac } {
1401	set entrycmd($var) "atominfo $p $atomnum $var"
1402	set entryvar($var) [eval $entrycmd($var)]
1403	}
1404	}
1405	}
1406
1407	# make a histogram box; used in MakeHistPane,
1408	proc MakeHistBox {frm} {
1409	global expgui
1410	grid [label $frm.mode -text "Select a Histogram" \
1411	-bg beige -anchor center] \
1412	-row 0 -column 0 -columnspan 2 -sticky ew
1413	bind $frm.mode <Button-1> {
1414	set i [lsearch $expgui(AllowedHistSelectModes) $expgui(globalmode)]
1415	set expgui(globalmode) [lindex \
1416	"$expgui(AllowedHistSelectModes) \
1417	$expgui(AllowedHistSelectModes)" [incr i]]
1418	sethistlist
1419	}
1420	bind $frm.mode <Button-3> {set expgui(globalmode) 0; sethistlist}
1421	grid [listbox $frm.title -height 1 -relief flat \
1422	-exportselection 0 ] -row 1 -column 0 -sticky ew
1423	grid [listbox $frm.lbox -height 10 -width 25 \
1424	-exportselection 0 \
1425	-xscrollcommand "$frm.x set" \
1426	-yscrollcommand "$frm.y set" \
1427	] -row 2 -column 0 -sticky news
1428	lappend expgui(HistSelectList) $frm
1429	grid [scrollbar $frm.x -orient horizontal \
1430	-command "move2boxesX \" $frm.title $frm.lbox \" "
1431	] -row 3 -column 0 -sticky ew
1432	grid [scrollbar $frm.y \
1433	-command "$frm.lbox yview"] \
1434	-row 2 -column 1 -sticky ns
1435	grid columnconfigure $frm 0 -weight 1
1436	grid rowconfigure $frm 2 -weight 1
1437	}
1438
1439	# update the histogram list
1440	# to do: show histogram ref flags?
1441	proc sethistlist {} {
1442	global expgui expmap
1443	array set lbl {
1444	1 "Select 1 or more\nTOF Histograms"
1445	2 "Select 1 or more\nCW Neutron Histograms"
1446	3 "Select 1 or more\nAlpha 1,2 X-ray Histograms"
1447	4 "Select 1 or more\nmonochromatic X-ray Histograms"
1448	5 "Select 1 or more Energy\nDispersive X-ray Histograms"
1449	6 "Select 1 or more of\n any type Histograms"
1450	}
1451	foreach lbox $expgui(HistSelectList) {
1452	$lbox.title delete 0 end
1453	$lbox.lbox delete 0 end
1454	if {$expgui(globalmode) != 0} {
1455	$lbox.lbox config -selectmode extended
1456	$lbox.mode config -text $lbl($expgui(globalmode)) -bg yellow
1457	} else {
1458	$lbox.lbox config -selectmode browse
1459	$lbox.mode config -text "Select a histogram" -bg beige
1460	}
1461	}
1462	# disable the unallowed pages in all mode
1463	if {$expgui(globalmode) == 6} {
1464	foreach pair $expgui(GlobalModeAllDisable) {
1465	if {$expgui(pagenow) == [lindex $pair 0]} {
1466	RaisePage lsFrame
1467	}
1468	eval [lindex $pair 1] -state disabled
1469	}
1470	} else {
1471	foreach pair $expgui(GlobalModeAllDisable) {
1472	eval [lindex $pair 1] -state normal
1473	}
1474	}
1475	set histlist {}
1476	if {$expgui(hsorttype) == "type"} {
1477	# sort on histogram type
1478	foreach h [lsort -integer -increasing $expmap(powderlist)] {
1479	lappend histlist "$h [string range $expmap(htype_$h) 1 2]"
1480	}
1481	set expmap(histlistboxcontents) [lsort -ascii -index 1 $histlist]
1482	} elseif {$expgui(hsorttype) == "number"} {
1483	# sort on histogram number
1484	foreach h [lsort -integer -increasing $expmap(powderlist)] {
1485	lappend histlist "$h $h"
1486	}
1487	set expmap(histlistboxcontents) [lsort -integer -index 1 $histlist]
1488	} elseif {$expgui(hsorttype) == "bank"} {
1489	# sort on original bank number
1490	foreach h [lsort -integer -increasing $expmap(powderlist)] {
1491	lappend histlist "$h [histinfo $h bank]"
1492	}
1493	set expmap(histlistboxcontents) [lsort -integer -index 1 $histlist]
1494	} elseif {$expgui(hsorttype) == "angle"} {
1495	# sort on wavelength (CW) or angle (E disp.)
1496	foreach h [lsort -integer -increasing $expmap(powderlist)] {
1497	if {[string range $expmap(htype_$h) 2 2] == "T"} {
1498	set det [format %8.2f [histinfo $h tofangle]]
1499	} elseif {[string range $expmap(htype_$h) 2 2] == "C"} {
1500	set det [format %8.5f [histinfo $h lam1]]
1501	} elseif {[string range $expmap(htype_$h) 2 2] == "E"} {
1502	set det [format %8.2f [histinfo $h lam1]]
1503	} else {
1504	set det {}
1505	}
1506	lappend histlist "$h $det"
1507	}
1508	set expmap(histlistboxcontents) [lsort -real -index 1 $histlist]
1509	}
1510
1511	# title field needs to match longest title
1512	foreach lbox $expgui(HistSelectList) {
1513	$lbox.title insert end [format "%2s %s %4s %8s %-67s" \
1514	"h#" \
1515	type \
1516	bank \
1517	"ang/wave" \
1518	" title" \
1519	]
1520	}
1521	foreach tuple $expmap(histlistboxcontents) {
1522	set h [lindex $tuple 0]
1523
1524	if {$expgui(globalmode) == 1} {
1525	if {[string range $expmap(htype_$h) 2 2] != "T"} continue
1526	} elseif {$expgui(globalmode) == 2} {
1527	if {[string range $expmap(htype_$h) 1 2] != "NC"} continue
1528	} elseif {$expgui(globalmode) == 3} {
1529	if {[string range $expmap(htype_$h) 1 2] != "XC" \|\| \
1530	[histinfo $h lam2] == 0.0} continue
1531	} elseif {$expgui(globalmode) == 4} {
1532	if {[string range $expmap(htype_$h) 1 2] != "XC" \|\| \
1533	[histinfo $h lam2] != 0.0} continue
1534	} elseif {$expgui(globalmode) == 5} {
1535	if {[string range $expmap(htype_$h) 1 2] != "XE"} continue
1536	}
1537
1538	if {[string range $expmap(htype_$h) 2 2] == "T"} {
1539	set det [format %8.2f [histinfo $h tofangle]]
1540	} elseif {[string range $expmap(htype_$h) 2 2] == "C"} {
1541	set det [format %8.5f [histinfo $h lam1]]
1542	} elseif {[string range $expmap(htype_$h) 2 2] == "E"} {
1543	set det [format %8.2f [histinfo $h lam1]]
1544	} else {
1545	set det {}
1546	}
1547	foreach lbox $expgui(HistSelectList) {
1548	$lbox.lbox insert end [format "%2d %s %4d %8s %-67s" \
1549	$h \
1550	[string range $expmap(htype_$h) 1 3] \
1551	[histinfo $h bank] \
1552	$det \
1553	[string range [histinfo $h title] 0 66] \
1554	]
1555	}
1556	}
1557	UpdateCurrentPage
1558	}
1559
1560	proc UpdateCurrentPage {} {
1561	global expgui
1562	foreach set $expgui(frameactionlist) {
1563	if {$expgui(pagenow) == [lindex $set 0]} {catch [lindex $set 1]}
1564	}
1565	}
1566
1567	#-----------------------------------------------------------------------
1568	# ----------- draw Histogram page
1569	#-----------------------------------------------------------------------
1570	proc DisplayHistogram {} {
1571	global expgui entrycmd entryvar entrybox expmap
1572
1573	# trap if more than one histogram is selected unless global mode
1574	if {$expgui(globalmode) == 0 && [llength $expgui(curhist)] > 1} {
1575	set expgui(curhist) [lindex $expgui(curhist) 0]
1576	}
1577
1578	# disable the add histogram button if no phases are present
1579	catch {
1580	foreach c [winfo children $expgui(histFrame).bb] {
1581	if {[llength $expmap(phaselist)] == 0} {
1582	$c configure -state disabled
1583	} else {
1584	$c configure -state normal
1585	}
1586	}
1587	}
1588
1589	# display the selected histograms
1590	$expgui(histFrame).hs.lbox selection clear 0 end
1591	foreach h $expgui(curhist) {
1592	$expgui(histFrame).hs.lbox selection set $h
1593	}
1594
1595	# disable traces on entryvar for right now
1596	set entrycmd(trace) 0
1597
1598	# get histogram list
1599	set histlist {}
1600	foreach item $expgui(curhist) {
1601	lappend histlist [lindex $expmap(powderlist) $item]
1602	}
1603	# must have at least one histogram selected here
1604	if {[llength $histlist] == 0} {
1605	set expgui(backtermlbl) ""
1606	set expgui(backtypelbl) ""
1607	foreach var {bref bdamp absref absdamp} {
1608	set entrycmd($var) ""
1609	set entryvar($var) ""
1610	}
1611	$expgui(histFrame).top.txt config -text "No Selected Histograms"
1612	grid $expgui(histFrame).top -column 1 -row 0 -sticky nsew
1613	set expgui(bkglbl) ""
1614	set expgui(abslbl) ""
1615	eval destroy [winfo children $expgui(diffBox)]
1616	set entrycmd(trace) 1
1617	return
1618	}
1619
1620	if {$expgui(globalmode) != 0} {
1621	set expgui(backtermlbl) ""
1622	set expgui(backtypelbl) ""
1623	foreach var {bref bdamp absref absdamp} {
1624	set entrycmd($var) "histinfo [list $histlist] $var"
1625	set entryvar($var) [histinfo [lindex $histlist 0] $var]
1626	}
1627	} else {
1628	set hist $histlist
1629	set terms [histinfo $hist backterms]
1630	set expgui(backtermlbl) "($terms terms)"
1631	set expgui(backtypelbl) "Function type [histinfo $hist backtype]"
1632	foreach var {bref bdamp absref absdamp} {
1633	set entrycmd($var) "histinfo $hist $var"
1634	set entryvar($var) [eval $entrycmd($var)]
1635	}
1636	}
1637	# Top box
1638	if $expgui(haveBW) {
1639	catch {destroy $expgui(histFrame).pflag}
1640	}
1641	if {$expgui(globalmode) != 0} {
1642	$expgui(histFrame).top.txt config \
1643	-text "Selected Histograms: [CompressList $histlist]"
1644	grid $expgui(histFrame).top -column 1 -row 0 -sticky nsew
1645	set expgui(bkglbl) "Globally Edit Background"
1646	set expgui(abslbl) "Globally Edit Absorption"
1647	} else {
1648	grid forget $expgui(histFrame).top
1649	set expgui(bkglbl) "Edit Background"
1650	set expgui(abslbl) "Edit Abs./Refl."
1651	if {$expgui(haveBW) && [llength $expmap(phaselist)] > 1} {
1652	TitleFrame $expgui(histFrame).pflag \
1653	-borderwidth 4 -side left -relief groove \
1654	-text "Phase Flags"
1655	set expgui(pflag) [$expgui(histFrame).pflag getframe]
1656	grid $expgui(histFrame).pflag -column 1 -row 1 -sticky nsew
1657	grid rowconfigure $expgui(histFrame) 2 -minsize 35
1658	foreach p $expmap(phaselist) {
1659	pack [checkbutton $expgui(pflag).$p \
1660	-command "GetPhaseFlags $hist" \
1661	-variable expgui(pflag$p) -text $p] -side left
1662	if {[lsearch $expmap(phaselist_$hist) $p] == -1} {
1663	set expgui(pflag$p) 0
1664	} else {
1665	set expgui(pflag$p) 1
1666	}
1667	}
1668	}
1669	}
1670
1671	# diffractometer constants
1672	foreach var {lam1 lam2 kratio pola ipola ddamp zero \
1673	wref pref dcref daref ratref ttref zref } {
1674	set entrycmd($var) "histinfo [list $histlist] $var"
1675	set entryvar($var) [histinfo [lindex $histlist 0] $var]
1676	}
1677
1678	eval destroy [winfo children $expgui(diffBox)]
1679	if {$expgui(globalmode) == 0} {
1680	if {[string range $expmap(htype_$hist) 2 2] == "T"} {
1681	#------
1682	# TOF \|
1683	#------
1684	grid [ label $expgui(diffBox).lDCrc -text "Refine DIFC" ] \
1685	-column 1 -row 1
1686	grid [ checkbutton $expgui(diffBox).rfDCrc -variable entryvar(dcref) ] \
1687	-column 2 -row 1
1688	grid [ label $expgui(diffBox).lDCdifc -text DIFC ] \
1689	-column 3 -row 1 -sticky w
1690	grid [ entry $expgui(diffBox).eDCdifc -textvariable entryvar(lam1) \
1691	-width 15 ] -column 4 -row 1
1692	set entrybox(lam1) $expgui(diffBox).eDCdifc
1693	#
1694	grid [ label $expgui(diffBox).lDCra -text "Refine DIFA" ] \
1695	-column 1 -row 2
1696	grid [ checkbutton $expgui(diffBox).rfDCra -variable entryvar(daref) ] \
1697	-column 2 -row 2
1698	grid [ label $expgui(diffBox).lDCdifa -text DIFA ] \
1699	-column 3 -row 2
1700	grid [ entry $expgui(diffBox).eDCdifa -textvariable entryvar(lam2) \
1701	-width 15 ] -column 4 -row 2
1702	set entrybox(lam2) $expgui(diffBox).eDCdifa
1703	#
1704	grid [ label $expgui(diffBox).lDCzero -text "Zero"] \
1705	-column 3 -row 3
1706	grid [ entry $expgui(diffBox).eDCzero -textvariable entryvar(zero) \
1707	-width 15 ] -column 4 -row 3
1708	set entrybox(zero) $expgui(diffBox).eDCzero
1709	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1710	-column 1 -row 3 -sticky w
1711	grid [ checkbutton $expgui(diffBox).rfDCzref \
1712	-variable entryvar(zref) ] -column 2 -row 3
1713	} elseif {[string range $expmap(htype_$hist) 1 2] == "NC"} {
1714	#---------------
1715	# CW - neutron \|
1716	#---------------
1717	grid [ label $expgui(diffBox).lDC1 -text "Refine wave" ] \
1718	-column 1 -row 1
1719	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(wref) ] \
1720	-column 2 -row 1
1721	grid [ label $expgui(diffBox).lDCdifc -text wave ] \
1722	-column 3 -row 1 -sticky w
1723	grid [ entry $expgui(diffBox).eDCdifc -textvariable entryvar(lam1) \
1724	-width 15 ] -column 4 -row 1
1725	set entrybox(lam1) $expgui(diffBox).eDCdifc
1726	#
1727	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1728	-column 1 -row 3 -sticky w
1729	grid [ checkbutton $expgui(diffBox).rfDCzref \
1730	-variable entryvar(zref) ] -column 2 -row 3
1731	grid [ label $expgui(diffBox).lDCzero -text "Zero"] \
1732	-column 3 -row 3
1733	grid [ entry $expgui(diffBox).eDCzero -textvariable entryvar(zero) \
1734	-width 15 ] -column 4 -row 3
1735	set entrybox(zero) $expgui(diffBox).eDCzero
1736	} elseif {[string range $expmap(htype_$hist) 1 2] == "XC" && \
1737	[histinfo $hist lam2] == 0.0} {
1738	#--------------------------
1739	# CW - x-ray 1 wavelength \|
1740	#--------------------------
1741	grid [ label $expgui(diffBox).lDC1 -text "Refine wave" ] \
1742	-column 1 -row 1
1743	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(wref) ] \
1744	-column 2 -row 1
1745	grid [ label $expgui(diffBox).lDCdifc -text wave ] \
1746	-column 3 -row 1 -sticky w
1747	grid [ entry $expgui(diffBox).eDCdifc -textvariable entryvar(lam1) \
1748	-width 15 ] -column 4 -row 1
1749	set entrybox(lam1) $expgui(diffBox).eDCdifc
1750	#
1751	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1752	-column 1 -row 3 -sticky w
1753	grid [ checkbutton $expgui(diffBox).rfDCzref \
1754	-variable entryvar(zref) ] -column 2 -row 3
1755	grid [ label $expgui(diffBox).lDCzero -text "Zero"] \
1756	-column 3 -row 3
1757	grid [ entry $expgui(diffBox).eDCzero -textvariable entryvar(zero) \
1758	-width 15 ] -column 4 -row 3
1759	set entrybox(zero) $expgui(diffBox).eDCzero
1760	#
1761	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1762	-column 1 -row 4 -sticky w
1763	grid [ checkbutton $expgui(diffBox).rfDCpref \
1764	-variable entryvar(pref) ] -column 2 -row 4
1765	grid [ label $expgui(diffBox).lDCpola -text POLA ] \
1766	-column 3 -row 4
1767	grid [ entry $expgui(diffBox).eDCpola \
1768	-textvariable entryvar(pola) -width 15 ] -column 4 -row 4
1769	set entrybox(pola) $expgui(diffBox).eDCpola
1770	grid [ label $expgui(diffBox).lDCipola -text "IPOLA" ] \
1771	-column 5 -row 4
1772	grid [ entry $expgui(diffBox).eDCipola -width 2 \
1773	-textvariable entryvar(ipola)] -column 6 -row 4
1774	set entrybox(ipola) $expgui(diffBox).eDCipola
1775	} elseif {[string range $expmap(htype_$hist) 1 2] == "XC"} {
1776	#---------------------------
1777	# CW - x-ray 2 wavelengths \|
1778	#---------------------------
1779	grid [ label $expgui(diffBox).lDCdifc -text wavelengths ] \
1780	-column 3 -row 1 -sticky w
1781	grid [ entry $expgui(diffBox).eDCdifc -textvariable entryvar(lam1) \
1782	-width 15 ] -column 4 -row 1
1783	set entrybox(lam1) $expgui(diffBox).eDCdifc
1784	grid [ entry $expgui(diffBox).eDCdifa -textvariable entryvar(lam2) \
1785	-width 15 ] -column 5 -row 1
1786	set entrybox(lam2) $expgui(diffBox).eDCdifa
1787	#
1788	grid [ label $expgui(diffBox).lDCrref -text "Refine ratio" ] \
1789	-column 1 -row 2 -sticky w
1790	grid [ checkbutton $expgui(diffBox).rfDCrref \
1791	-variable entryvar(ratref) ] -column 2 -row 2
1792	grid [ label $expgui(diffBox).lDCratio -text Ratio ] \
1793	-column 3 -row 2
1794	grid [ entry $expgui(diffBox).eDCkratio \
1795	-textvariable entryvar(kratio) \
1796	-width 15 ] -column 4 -row 2
1797	set entrybox(kratio) $expgui(diffBox).eDCkratio
1798	#
1799	grid [ label $expgui(diffBox).lDCzero -text "Zero"] \
1800	-column 3 -row 3
1801	grid [ entry $expgui(diffBox).eDCzero -textvariable entryvar(zero) \
1802	-width 15 ] -column 4 -row 3
1803	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1804	-column 1 -row 3 -sticky w
1805	set entrybox(zero) $expgui(diffBox).eDCzero
1806	grid [ checkbutton $expgui(diffBox).rfDCzref \
1807	-variable entryvar(zref) ] -column 2 -row 3
1808	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1809	-column 1 -row 4 -sticky w
1810	grid [ checkbutton $expgui(diffBox).rfDCpref \
1811	-variable entryvar(pref) ] -column 2 -row 4
1812	grid [ label $expgui(diffBox).lDCpola -text POLA ] \
1813	-column 3 -row 4
1814	grid [ entry $expgui(diffBox).eDCpola \
1815	-textvariable entryvar(pola) -width 15 ] -column 4 -row 4
1816	set entrybox(pola) $expgui(diffBox).eDCpola
1817	grid [ label $expgui(diffBox).lDCipola -text "IPOLA" ] \
1818	-column 5 -row 4
1819	grid [ entry $expgui(diffBox).eDCipola -width 2 \
1820	-textvariable entryvar(ipola)] -column 6 -row 4
1821	set entrybox(ipola) $expgui(diffBox).eDCipola
1822	} elseif {[string range $expmap(htype_$hist) 1 2] == "XE"} {
1823	#-------------
1824	# ED - x-ray \|
1825	#-------------
1826	grid [ label $expgui(diffBox).lDC1 -text "Refine 2theta" ] \
1827	-column 1 -row 1
1828	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(ttref) ] \
1829	-column 2 -row 1
1830	grid [ label $expgui(diffBox).lDCdifc -text 2Theta ] \
1831	-column 3 -row 1 -sticky w
1832	grid [ entry $expgui(diffBox).eDCdifc -textvariable entryvar(lam1) \
1833	-width 15 ] -column 4 -row 1
1834	set entrybox(lam1) $expgui(diffBox).eDCdifc
1835	#
1836	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1837	-column 1 -row 4 -sticky w
1838	grid [ checkbutton $expgui(diffBox).rfDCpref \
1839	-variable entryvar(pref) ] -column 2 -row 4
1840	grid [ label $expgui(diffBox).lDCpola -text POLA ] \
1841	-column 3 -row 4
1842	grid [ entry $expgui(diffBox).eDCpola \
1843	-textvariable entryvar(pola) -width 15 ] -column 4 -row 4
1844	set entrybox(pola) $expgui(diffBox).eDCpola
1845	grid [ label $expgui(diffBox).lDCipola -text "IPOLA" ] \
1846	-column 5 -row 4
1847	grid [ entry $expgui(diffBox).eDCipola -width 2 \
1848	-textvariable entryvar(ipola)] -column 6 -row 4
1849	set entrybox(ipola) $expgui(diffBox).eDCipola
1850	}
1851	} elseif {$expgui(globalmode) == 1} {
1852	#-------------
1853	# Global TOF \|
1854	#-------------
1855	grid [ label $expgui(diffBox).lDCrc -text "Refine DIFC" ] \
1856	-column 1 -row 1
1857	grid [ checkbutton $expgui(diffBox).rfDCrc -variable entryvar(dcref) ] \
1858	-column 2 -row 1
1859	grid [button $expgui(diffBox).bDCdifc -text "Set DIFC Globally" \
1860	-command "editglobalparm histinfo difc {DIFC}"] -column 3 -row 1
1861	#
1862	grid [ label $expgui(diffBox).lDCra -text "Refine DIFA" ] \
1863	-column 1 -row 2
1864	grid [ checkbutton $expgui(diffBox).rfDCra -variable entryvar(daref) ] \
1865	-column 2 -row 2
1866	grid [ button $expgui(diffBox).bDCdifa -text "Set DIFA Globally" \
1867	-command "editglobalparm histinfo difa {DIFA}"] -column 3 -row 2
1868	#
1869	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1870	-column 1 -row 3 -sticky w
1871	grid [ checkbutton $expgui(diffBox).rfDCzref \
1872	-variable entryvar(zref) ] -column 2 -row 3
1873	grid [ button $expgui(diffBox).bDCzero -text "Set ZERO Globally" \
1874	-command "editglobalparm histinfo zero {Zero}"] -column 3 -row 3
1875	} elseif {$expgui(globalmode) == 2} {
1876	#--------------------
1877	# Global CW neutron \|
1878	#--------------------
1879	grid [ label $expgui(diffBox).lDC1 -text "Refine wave" ] \
1880	-column 1 -row 1
1881	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(wref) ] \
1882	-column 2 -row 1
1883	grid [button $expgui(diffBox).bDCdifc -text "Set Wave Globally" \
1884	-command "editglobalparm histinfo lam1 Wavelength"] \
1885	-column 3 -row 1
1886	#
1887	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1888	-column 1 -row 3 -sticky w
1889	grid [ checkbutton $expgui(diffBox).rfDCzref \
1890	-variable entryvar(zref) ] -column 2 -row 3
1891	grid [button $expgui(diffBox).bDCzero -text "Set Zero Globally" \
1892	-command "editglobalparm histinfo zero Zero"] -column 3 -row 3
1893	} elseif {$expgui(globalmode) == 4} {
1894	#----------------------
1895	# Global CW mono xray \|
1896	#----------------------
1897	grid [ label $expgui(diffBox).lDC1 -text "Refine wave" ] \
1898	-column 1 -row 1
1899	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(wref) ] \
1900	-column 2 -row 1
1901	grid [button $expgui(diffBox).bDCdifc -text "Set Wave Globally" \
1902	-command "editglobalparm histinfo lam1 Wavelength"] \
1903	-column 3 -row 1
1904	#
1905	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1906	-column 1 -row 3 -sticky w
1907	grid [ checkbutton $expgui(diffBox).rfDCzref \
1908	-variable entryvar(zref) ] -column 2 -row 3
1909	grid [button $expgui(diffBox).bDCzero -text "Set Zero Globally" \
1910	-command "editglobalparm histinfo zero Zero"] -column 3 -row 3
1911	#
1912	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1913	-column 1 -row 4 -sticky w
1914	grid [ checkbutton $expgui(diffBox).rfDCpref \
1915	-variable entryvar(pref) ] -column 2 -row 4
1916	grid [button $expgui(diffBox).bDCpola -text "Set POLA Globally" \
1917	-command "editglobalparm histinfo pola POLA"] -column 3 -row 4
1918	grid [button $expgui(diffBox).bDCipola -text "Set IPOLA Globally" \
1919	-command "editglobalparm histinfo ipola IPOLA"] -column 4 -row 4
1920	} elseif {$expgui(globalmode) == 3} {
1921	#------------------------
1922	# Global alpha 1,2 xray \|
1923	#------------------------
1924	grid [button $expgui(diffBox).bDCl1 -text "Set Wave1 Globally" \
1925	-command "editglobalparm histinfo lam1 {Wavelength 1}"] \
1926	-column 3 -row 1
1927	grid [button $expgui(diffBox).bDCl2 -text "Set Wave2 Globally" \
1928	-command "editglobalparm histinfo lam2 {Wavelength 2}"] \
1929	-column 4 -row 1
1930	#
1931	grid [ label $expgui(diffBox).lDCratref -text "Refine Ratio" ] \
1932	-column 1 -row 2 -sticky w
1933	grid [ checkbutton $expgui(diffBox).rfDCratref \
1934	-variable entryvar(ratref) ] -column 2 -row 2
1935	grid [button $expgui(diffBox).bDCrrat -text "Set Ratio Globally" \
1936	-command "editglobalparm histinfo ratio {Wavelength Ratio}"] \
1937	-column 3 -row 2
1938	#
1939	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1940	-column 1 -row 3 -sticky w
1941	grid [ checkbutton $expgui(diffBox).rfDCzref \
1942	-variable entryvar(zref) ] -column 2 -row 3
1943	grid [button $expgui(diffBox).bDCzero -text "Set Zero Globally" \
1944	-command "editglobalparm histinfo zero Zero"] -column 3 -row 3
1945	#
1946	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1947	-column 1 -row 4 -sticky w
1948	grid [ checkbutton $expgui(diffBox).rfDCpref \
1949	-variable entryvar(pref) ] -column 2 -row 4
1950	grid [button $expgui(diffBox).bDCpola -text "Set POLA Globally" \
1951	-command "editglobalparm histinfo pola POLA"] -column 3 -row 4
1952	grid [button $expgui(diffBox).bDCipola -text "Set IPOLA Globally" \
1953	-command "editglobalparm histinfo ipola IPOLA"] -column 4 -row 4
1954	} elseif {$expgui(globalmode) == 5} {
1955	#-----------------
1956	# Global ED xray \|
1957	#-----------------
1958	grid [ label $expgui(diffBox).lDC1 -text "Refine 2theta" ] \
1959	-column 1 -row 1
1960	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(ttref) ] \
1961	-column 2 -row 1
1962	grid [button $expgui(diffBox).bDCdifc -text "Set 2Theta Globally" \
1963	-command "editglobalparm histinfo ratio {Fixed 2Theta}"] \
1964	-column 3 -row 1
1965	#
1966	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1967	-column 1 -row 4 -sticky w
1968	grid [ checkbutton $expgui(diffBox).rfDCpref \
1969	-variable entryvar(pref) ] -column 2 -row 4
1970	grid [button $expgui(diffBox).bDCpola -text "Set POLA Globally" \
1971	-command "editglobalparm histinfo pola POLA"] -column 3 -row 4
1972	grid [button $expgui(diffBox).bDCipola -text "Set IPOLA Globally" \
1973	-command "editglobalparm histinfo ipola IPOLA"] -column 4 -row 4
1974	}
1975	if {$expgui(globalmode) == 0} {
1976	grid [frame $expgui(diffBox).d] -column 5 -row 1 -rowspan 3 \
1977	-columnspan 2 -sticky e
1978	} else {
1979	grid [frame $expgui(diffBox).d] -column 4 -row 2 -rowspan 2 \
1980	-columnspan 2 -sticky e
1981	}
1982	grid [label $expgui(diffBox).d.lDamp -text "Damping "] \
1983	-column 1 -row 1
1984	tk_optionMenu $expgui(diffBox).d.om entryvar(ddamp) 0 1 2 3 4 5 6 7 8 9
1985	grid $expgui(diffBox).d.om -column 2 -row 1
1986	grid columnconfigure $expgui(diffBox) 9 -weight 1
1987	grid columnconfigure $expgui(diffBox) 0 -weight 1
1988	update idletasks
1989	# enable traces on entryvar now
1990	set entrycmd(trace) 1
1991	}
1992
1993	# this gets the phase flags as set in the expgui(pflag*) elements
1994	# (linked to phase flag checkbuttons) and the sets the "HST xx NPHAS" flags
1995	# accordingly using SetPhaseFlag
1996	proc GetPhaseFlags {hist} {
1997	global expmap expgui
1998	set plist {}
1999	foreach p $expmap(phaselist) {
2000	if {$expgui(pflag$p)} {lappend plist $p}
2001	}
2002	SetPhaseFlag $hist $plist
2003	incr expgui(changed)
2004	mapexp
2005	}
2006
2007	#-----------------------------------------------------------------------
2008	# populate the Scaling page
2009	#-----------------------------------------------------------------------
2010	proc DisplayFrac {} {
2011	global expgui entrycmd entryvar entrybox expmap
2012
2013	# trap if more than one histogram is selected unless global mode
2014	if {$expgui(globalmode) == 0 && [llength $expgui(curhist)] > 1} {
2015	set expgui(curhist) [lindex $expgui(curhist) 0]
2016	}
2017
2018	# display the selected histograms
2019	$expgui(fracFrame).hs.lbox selection clear 0 end
2020	foreach h $expgui(curhist) {
2021	$expgui(fracFrame).hs.lbox selection set $h
2022	}
2023
2024	# disable traces on entryvar
2025	set entrycmd(trace) 0
2026
2027	# get histogram list
2028	set histlist {}
2029	foreach item $expgui(curhist) {
2030	lappend histlist [lindex $expmap(powderlist) $item]
2031	}
2032
2033	# must have at least one histogram selected here
2034	if {[llength $histlist] == 0} {
2035	foreach var {scale sref sdamp} {
2036	set entrycmd($var) ""
2037	set entryvar($var) ""
2038	}
2039	set parm [grid info $expgui(scaleBox).but1]
2040	if {$parm != ""} {
2041	grid forget $expgui(scaleBox).but1
2042	eval grid $expgui(scaleBox).ent1 $parm
2043	}
2044	# destroy the contents of the frame
2045	set phaseFractf1 $expgui(FracBox).f
2046	eval destroy [winfo children $phaseFractf1]
2047	# reenable traces on entryvar
2048	set entrycmd(trace) 1
2049	return
2050	}
2051
2052	#--------------
2053	# Scale factor
2054	#--------------
2055	if {$expgui(globalmode) != 0} {
2056	foreach var {scale sref sdamp} {
2057	set entrycmd($var) "histinfo [list $histlist] $var"
2058	set entryvar($var) [histinfo [lindex $histlist 0] $var]
2059	}
2060	# reset scale to black
2061	catch {$entrybox(scale) config -fg black}
2062	set parm [grid info $expgui(scaleBox).ent1]
2063	if {$parm != ""} {
2064	grid forget $expgui(scaleBox).ent1
2065	eval grid $expgui(scaleBox).but1 $parm
2066	}
2067	} else {
2068	set hist $histlist
2069	foreach var {scale sref sdamp} {
2070	set entrycmd($var) "histinfo $hist $var"
2071	set entryvar($var) [eval $entrycmd($var)]
2072	}
2073	# reset scale to black
2074	catch {$entrybox(scale) config -fg black}
2075	set parm [grid info $expgui(scaleBox).but1]
2076	if {$parm != ""} {
2077	grid forget $expgui(scaleBox).but1
2078	eval grid $expgui(scaleBox).ent1 $parm
2079	}
2080	}
2081
2082	#----------------
2083	# Phase Fractions
2084	#----------------
2085	set phaseFractf1 $expgui(FracBox).f
2086	# destroy the contents of the frame
2087	eval destroy [winfo children $phaseFractf1]
2088	if {$expgui(globalmode) != 0} {
2089	set txt "Phase Fractions for Histograms: [CompressList $histlist]"
2090	} else {
2091	set txt "Phase Fractions"
2092	}
2093	if $expgui(haveBW) {
2094	$expgui(fracFrame).f1.phaseFrac configure -text $txt
2095	} else {
2096	grid [label $phaseFractf1.txt -anchor center -text $txt] \
2097	-column 0 -row 0 -sticky news
2098	}
2099	# Create the frame inside the canvas, One frame for each Phase.
2100	foreach i {1 2 3 4 5 6 7 8 9} {set phasehistlist($i) ""}
2101	foreach hist $histlist {
2102	foreach i $expmap(phaselist_$hist) {
2103	lappend phasehistlist($i) $hist
2104	}
2105	}
2106	foreach i {1 2 3 4 5 6 7 8 9} {
2107	if {[llength $phasehistlist($i)] == 0} continue
2108	set framePF [frame $phaseFractf1.pF$i -relief groove -bd 4]
2109	grid $framePF -column 0 -row $i -sticky ew
2110	# Label Heading for each phase.
2111	if {$expgui(globalmode) != 0} {
2112	grid [label $framePF.l1 \
2113	-text "Phase $i Hist: [CompressList $phasehistlist($i)]"] \
2114	-column 0 -row 0 -sticky nws
2115	grid [button $framePF.but1 -text "Set Globally" \
2116	-command "editglobalparm hapinfo frac \"Phase $i Fraction\" \
2117	[list $phasehistlist($i)] $i" \
2118	] -column 1 -row 0
2119	} else {
2120	grid [label $framePF.l1 -text "Phase $i"] \
2121	-column 0 -row 0 -sticky nws
2122	grid [entry $framePF.ent -textvariable entryvar(frac$i) -width 15]\
2123	-column 1 -row 0
2124	set entrybox(frac$i) $framePF.ent
2125	}
2126	set entrycmd(frac$i) "hapinfo $hist $i frac"
2127	set entryvar(frac$i) [hapinfo $hist $i frac]
2128	grid [label $framePF.l2 -text " Refine"] \
2129	-column 2 -row 0 -sticky nws
2130	grid [checkbutton $framePF.cb -variable entryvar(frref$i)] \
2131	-column 3 -row 0 -sticky nws
2132	set entrycmd(frref$i) "hapinfo $hist $i frref"
2133	set entryvar(frref$i) [hapinfo $hist $i frref]
2134	grid [label $framePF.l3 -text " Damping"] \
2135	-column 4 -row 0 -sticky nws
2136	tk_optionMenu $framePF.tkOptDamp entryvar(frdamp$i) \
2137	0 1 2 3 4 5 6 7 8 9
2138	set entrycmd(frdamp$i) "hapinfo $hist $i frdamp"
2139	set entryvar(frdamp$i) [hapinfo $hist $i frdamp]
2140	grid $framePF.tkOptDamp -row 0 -sticky nsw -column 5
2141	}
2142	# resize the scroll window to match the actual
2143	update idletasks
2144	$expgui(FracBox) config -scrollregion [grid bbox $expgui(FracBox).f]
2145	$expgui(FracBox) config -width [lindex [grid bbox $expgui(FracBox).f] 2]
2146	update idletasks
2147	# enable traces on entryvar now
2148	set entrycmd(trace) 1
2149	}
2150
2151	#-----------------------------------------------------------------------
2152	# display the profile page
2153	#-----------------------------------------------------------------------
2154	proc DisplayProfile {} {
2155	global expgui entrycmd entryvar entrybox expmap
2156
2157	# trap if more than one histogram is selected unless global mode
2158	if {$expgui(globalmode) == 0 && [llength $expgui(curhist)] > 1} {
2159	set expgui(curhist) [lindex $expgui(curhist) 0]
2160	}
2161	# display the selected histograms
2162	$expgui(profFrame).hs.lbox selection clear 0 end
2163	foreach h $expgui(curhist) {
2164	$expgui(profFrame).hs.lbox selection set $h
2165	}
2166
2167	# destroy the contents of the frame
2168	eval destroy [winfo children $expgui(ProfileBox).f]
2169	# since the next steps can take a while, do a screen update
2170	update idletasks
2171
2172	if {$expgui(globalmode) == 0} {
2173	# must have at least one histogram selected here
2174	if {[llength $expgui(curhist)] == 0} return
2175	# disable traces on entryvar for right now
2176	set entrycmd(trace) 0
2177	set hist [lindex $expmap(powderlist) $expgui(curhist)]
2178	# no defined histograms?
2179	if {$hist == ""} return
2180	# Create one frame for each Phase.
2181	set ind -1
2182	set htype [string range $expmap(htype_$hist) 2 2]
2183	foreach i $expmap(phaselist_$hist) {
2184	incr ind
2185	# Label Heading for each phase.
2186	set ptype [string trim [hapinfo $hist $i proftype]]
2187	if {$expgui(haveBW)} {
2188	grid [TitleFrame $expgui(ProfileBox).f.$i \
2189	-text "Hist $hist -- Phase $i (type $ptype)" \
2190	-relief groove -bd 2] \
2191	-column 0 -row $ind -sticky ew
2192	set ProfileFrame [$expgui(ProfileBox).f.$i getframe]
2193	grid [frame $ProfileFrame.1] \
2194	-column 0 -row 0 -columnspan 10
2195	pack [label $ProfileFrame.1.l \
2196	-text Damping]\
2197	-side left
2198	} else {
2199	grid [frame $expgui(ProfileBox).f.$i -relief groove -bd 4] \
2200	-column 0 -row $ind -sticky ew
2201	set ProfileFrame $expgui(ProfileBox).f.$i
2202	grid [frame $ProfileFrame.1] \
2203	-column 0 -row 0 -columnspan 10 -sticky ew
2204	pack [label $ProfileFrame.1.l \
2205	-text "Phase $i (type $ptype) Damping"]\
2206	-side left
2207	}
2208	tk_optionMenu $ProfileFrame.1.tkOptDamp entryvar(pdamp_$i) \
2209	0 1 2 3 4 5 6 7 8 9
2210	set entrycmd(pdamp_$i) "hapinfo $hist $i pdamp"
2211	set entryvar(pdamp_$i) [hapinfo $hist $i pdamp]
2212	pack $ProfileFrame.1.tkOptDamp -side left
2213	pack [label $ProfileFrame.1.l1 \
2214	-text " Peak cutoff"]\
2215	-side left
2216	pack [entry $ProfileFrame.1.e1 \
2217	-width 10 -textvariable entryvar(pcut_$i)]\
2218	-side left
2219	set entrybox(pcut_$i) $ProfileFrame.1.e1
2220	set entrycmd(pcut_$i) "hapinfo $hist $i pcut"
2221	set entryvar(pcut_$i) [hapinfo $hist $i pcut]
2222
2223	pack [button $ProfileFrame.1.b1 \
2224	-text "Change Type" \
2225	-command "ChangeProfileType $hist $i"]\
2226	-side left
2227
2228	set col -1
2229	set row 1
2230	set nterms [hapinfo $hist $i profterms]
2231	set lbls "dummy [GetProfileTerms $i $hist $ptype]"
2232	for { set num 1 } { $num <= $nterms } { incr num } {
2233	set term {}
2234	catch {set term [lindex $lbls $num]}
2235	if {$term == ""} {set term $num}
2236	incr col
2237	grid [label $ProfileFrame.l${num}_${i} -text "$term"] \
2238	-row $row -column $col
2239	incr col
2240	grid [checkbutton $ProfileFrame.ref${num}_${i} \
2241	-variable entryvar(pref${num}_$i)] -row $row -column $col
2242	set entrycmd(pref${num}_$i) "hapinfo $hist $i pref$num"
2243	set entryvar(pref${num}_$i) [hapinfo $hist $i pref$num]
2244	incr col
2245	grid [entry $ProfileFrame.ent${num}_${i} \
2246	-textvariable entryvar(pterm${num}_$i)\
2247	-width 12] -row $row -column $col
2248	set entrybox(pterm${num}_$i) $ProfileFrame.ent${num}_${i}
2249	set entrycmd(pterm${num}_$i) "hapinfo $hist $i pterm$num"
2250	set entryvar(pterm${num}_$i) [hapinfo $hist $i pterm$num]
2251	if {$col > 6} {set col -1; incr row}
2252	}
2253	}
2254	grid columnconfigure $expgui(ProfileBox).f 0 -weight 1
2255	} else {
2256	# get histogram list
2257	set histlist {}
2258	foreach item $expgui(curhist) {
2259	lappend histlist [lindex $expmap(powderlist) $item]
2260	}
2261	# must have at least one histogram selected here
2262	if {[llength $histlist] == 0} return
2263	# disable traces on entryvar for right now
2264	set entrycmd(trace) 0
2265	# loop through histograms & phases, set up an array by phase & profile type
2266	catch {unset prtyparray histarray phasearray}
2267	foreach hist $histlist {
2268	foreach phase $expmap(phaselist_$hist) {
2269	set prtyp [string trim [hapinfo $hist $phase proftype]]
2270	set key ${prtyp}_$phase
2271	lappend prtyparray($key) $hist
2272	lappend histarray($key) $hist
2273	lappend phasearray($key) $phase
2274	}
2275	}
2276
2277	set ptype ""
2278	set i -1
2279	# loop over all combined phases and profile types, sorted 1st by profile number
2280	foreach key [lsort [array names prtyparray]] {
2281	# split key
2282	scan $key %d_%d prftyp p
2283
2284	if {$ptype != $prftyp \|\| !$expgui(globalphasemode)} {
2285	set ptype $prftyp
2286	set curhistlist $histarray($key)
2287	set curphaslist $phasearray($key)
2288
2289	set hist1 [lindex $curhistlist 0]
2290	set phase1 [lindex $curphaslist 0]
2291	set nterms [hapinfo $hist1 $phase1 profterms]
2292	set htype [string range $expmap(htype_$hist1) 2 2]
2293	set lbls "dummy [GetProfileTerms $phase1 $hist1 $ptype]"
2294	# Create a frame for this type
2295	incr i
2296	set boxtitle "Phase $p, hist [CompressList $histarray($key)]"
2297	if {$expgui(haveBW)} {
2298	grid [TitleFrame $expgui(ProfileBox).f.$i \
2299	-text "(type $ptype)" \
2300	-relief groove -bd 2] \
2301	-column 0 -row $i -sticky ew
2302	set ProfileFrame [$expgui(ProfileBox).f.$i getframe]
2303	grid [frame $ProfileFrame.0] \
2304	-column 0 -row 0 -columnspan 20 -sticky ew
2305	} else {
2306	grid [frame $expgui(ProfileBox).f.$i \
2307	-relief groove -bd 4] \
2308	-column 0 -row $i -sticky ew
2309	set ProfileFrame $expgui(ProfileBox).f.$i
2310	grid [frame $ProfileFrame.0] \
2311	-column 0 -row 0 -columnspan 20 -sticky ew
2312	grid [label $ProfileFrame.0.0 \
2313	-text "Profile Type $ptype "] -row 0 -column 0
2314	}
2315	grid [label $ProfileFrame.0.1 \
2316	-anchor w] -row 0 -column 1
2317	grid [frame $ProfileFrame.1] \
2318	-column 0 -row 1 -columnspan 20 -sticky ew
2319	grid [label $ProfileFrame.1.2 \
2320	-text "Damping"] -row 0 -column 2
2321	tk_optionMenu $ProfileFrame.1.tkOptDamp \
2322	entryvar(pdamp_$i) 0 1 2 3 4 5 6 7 8 9
2323	grid $ProfileFrame.1.tkOptDamp -row 0 -column 3
2324	grid [button $ProfileFrame.1.edit \
2325	-text "Global Edit"] -row 0 -column 4 -sticky w
2326	set entryvar(pdamp_$i) [hapinfo $hist $phase pdamp]
2327	grid [button $ProfileFrame.1.b1 -text "Change Type"] \
2328	-row 0 -column 5 -sticky w
2329	set col -1
2330	set row 2
2331	for { set num 1 } { $num <= $nterms } { incr num } {
2332	set term {}
2333	catch {set term [lindex $lbls $num]}
2334	if {$term == ""} {set term $num}
2335	incr col
2336	grid [label $ProfileFrame.l${num}_${i} \
2337	-text "$term"] -row $row -column $col
2338	incr col
2339	grid [checkbutton $ProfileFrame.ref${num}_${i} \
2340	-variable entryvar(pref${num}_$i)] \
2341	-row $row -column $col
2342	set entryvar(pref${num}_$i) [hapinfo $hist $phase pref$num]
2343	if {$col > 10} {set col -1; incr row}
2344	}
2345	grid columnconfigure $expgui(ProfileBox).f 0 -weight 1
2346	} else {
2347	# add to the current entry
2348	eval lappend curhistlist $histarray($key)
2349	eval lappend curphaslist $phasearray($key)
2350	append boxtitle "\nPhase $p, hist [CompressList $histarray($key)]"
2351	}
2352	$ProfileFrame.0.1 config -text $boxtitle
2353	$ProfileFrame.1.edit config -command "\
2354	EditProfile \"\n$boxtitle\" \
2355	[list $curhistlist] \
2356	[list $curphaslist]"
2357	$ProfileFrame.1.b1 config -command "ChangeProfileType \
2358	[list $curhistlist] [list $curphaslist]"
2359	set entrycmd(pdamp_$i) "hapinfo \
2360	[list $curhistlist] \
2361	[list $curphaslist] pdamp"
2362	for { set num 1 } { $num <= $nterms } { incr num } {
2363	set entrycmd(pref${num}_$i) "hapinfo \
2364	[list $curhistlist] \
2365	[list $curphaslist] pref$num"
2366	}
2367	}
2368	}
2369
2370	# resize the scroll window to match the actual
2371	update idletasks
2372	$expgui(ProfileBox) config -scrollregion [grid bbox $expgui(ProfileBox).f]
2373	$expgui(ProfileBox) config -width [lindex [grid bbox $expgui(ProfileBox).f] 2]
2374	update idletasks
2375	ResizeNotebook
2376	# enable traces on entryvar now
2377	set entrycmd(trace) 1
2378	}
2379
2380	# process the bit settings in the print options
2381	# bitnum -- the number of the bit to be tested/set starting at 0 for the LSBit
2382	proc printsetting {bitnum "action get" "value {}"} {
2383	global entryvar expgui
2384	if {$action == "get"} {
2385	return [expr ([expinfo print] & int(pow(2,$bitnum))) != 0]
2386	} elseif $value {
2387	set newval [expr ([expinfo print] \| int(pow(2,$bitnum)))]
2388	} else {
2389	set newval [expr ([expinfo print] & ~int(pow(2,$bitnum)))]
2390	}
2391	expinfo print set $newval
2392	set expgui(printopt) "Print Options ([expinfo print])"
2393	}
2394
2395	# need to respond to mouse presses -- control variable associated with extract Fobs
2396	# and set the LeBail extraction flags
2397	proc SetupExtractHist {} {
2398	global expgui entrycmd entryvar expmap
2399
2400	# display the selected histograms
2401	$expgui(lsFrame).hs.lbox selection clear 0 end
2402	foreach h $expgui(curhist) {
2403	$expgui(lsFrame).hs.lbox selection set $h
2404	}
2405
2406	# get histogram list
2407	set histlist {}
2408	foreach item $expgui(curhist) {
2409	set hist [lindex $expmap(powderlist) $item]
2410	if {$hist != ""} {lappend histlist $hist}
2411	}
2412	set entrycmd(fobsextract) "histinfo [list $histlist] foextract"
2413	if {[llength $histlist] == 0 \|\| [string trim $histlist] == ""} {
2414	set entrycmd(LBdamp) ""
2415	foreach phase {1 2 3 4 5 6 7 8 9} {
2416	$expgui(FobsExtractFrame).l$phase config -fg grey
2417	set expgui(Fextract$phase) {}
2418	foreach item $expgui(ExtractSettingsRadiobuttons) {
2419	${item}$phase config -state disabled -bd 1
2420	}
2421	}
2422	} elseif {[llength $histlist] == 1} {
2423	# disable traces on entryvar
2424	set entrycmd(trace) 0
2425	set entryvar(fobsextract) [histinfo $histlist foextract]
2426	set entrycmd(LBdamp) "histinfo $histlist LBdamp"
2427	set entryvar(LBdamp) [histinfo $histlist LBdamp]
2428	foreach phase {1 2 3 4 5 6 7 8 9} {
2429	# is the phase present?
2430	if {[lsearch -exact $expmap(phaselist_$histlist) $phase] == -1} {
2431	$expgui(FobsExtractFrame).l$phase config -fg grey
2432	set expgui(Fextract$phase) {}
2433	foreach item $expgui(ExtractSettingsRadiobuttons) {
2434	${item}$phase config -state disabled -bd 1
2435	}
2436	} else {
2437	$expgui(FobsExtractFrame).l$phase config -fg black
2438	foreach item $expgui(ExtractSettingsRadiobuttons) {
2439	${item}$phase config -state normal -bd 2
2440	}
2441	set expgui(Fextract$phase) [hapinfo $histlist $phase extmeth]
2442	}
2443	}
2444	} elseif {[llength $histlist] > 1} {
2445	# disable traces on entryvar
2446	set entrycmd(LBdamp) "histinfo [list $histlist] LBdamp"
2447	set entryvar(LBdamp) [histinfo [lindex $histlist 0] LBdamp]
2448	set entrycmd(trace) 0
2449	# multiple histograms need phases in any histogram
2450	foreach phase {1 2 3 4 5 6 7 8 9} {
2451	set gotphase($phase) 0
2452	}
2453	foreach hist $histlist {
2454	foreach phase $expmap(phaselist_$hist) {
2455	set gotphase($phase) 1
2456	}
2457	}
2458	foreach phase {1 2 3 4 5 6 7 8 9} {
2459	set expgui(Fextract$phase) {}
2460	if $gotphase($phase) {
2461	$expgui(FobsExtractFrame).l$phase config -fg black
2462	foreach item $expgui(ExtractSettingsRadiobuttons) {
2463	${item}$phase config -state normal -bd 2
2464	}
2465	} else {
2466	$expgui(FobsExtractFrame).l$phase config -fg grey
2467	foreach item $expgui(ExtractSettingsRadiobuttons) {
2468	${item}$phase config -state disabled -bd 1
2469	}
2470	}
2471	}
2472	}
2473	# reenable traces
2474	set entrycmd(trace) 1
2475	}
2476	# respond to a change in the fobs extraction method for a phase
2477	# force the main extraction flag on, if fobs extraction is selected for any phase
2478	proc HistExtractSet {phase} {
2479	global expgui entryvar expmap
2480	foreach item $expgui(curhist) {
2481	lappend histlist [lindex $expmap(powderlist) $item]
2482	}
2483	hapinfo $histlist $phase extmeth set $expgui(Fextract$phase)
2484	incr expgui(changed)
2485	if {$expgui(Fextract$phase) != 0} {set entryvar(fobsextract) 1}
2486	}
2487	#---------------------------- Global Edit Functions ------------------------
2488	proc editbackground {} {
2489	global expgui expmap entrycmd
2490	set histlist {}
2491	foreach n $expgui(curhist) {
2492	lappend histlist [lindex $expmap(powderlist) $n]
2493	}
2494	if {[llength $histlist] == 0} return
2495
2496	set w .back
2497	catch {destroy $w}
2498	toplevel $w -bg beige
2499	if {$expgui(globalmode) != 0} {
2500	wm title $w "Global Edit Background"
2501	} else {
2502	wm title $w "Edit Background"
2503	}
2504
2505	pack [frame $w.0 -bd 6 -relief groove -bg beige \
2506	] -side top -expand yes -fill both
2507	if {[llength $histlist] > 1} {
2508	grid [label $w.0.a \
2509	-text "Setting background terms for histograms [CompressList $histlist]" \
2510	-bg beige] -row 0 -column 0 -columnspan 10
2511	} else {
2512	grid [label $w.0.a \
2513	-text "Setting background terms for histogram $histlist" \
2514	-bg beige] -row 0 -column 0 -columnspan 4
2515	grid [button $w.0.bkg -text "Fit Background\nGraphically" \
2516	-command "QuitEditBackground $w; bkgedit $histlist"] \
2517	-row 0 -column 4 -rowspan 2
2518	grid columnconfig $w.0 0 -weight 1
2519	grid columnconfig $w.0 4 -weight 1
2520	}
2521	set hist [lindex $histlist 0]
2522	grid [label $w.0.b -text "Function type" -bg beige] -row 1 -column 0 -sticky e
2523
2524	# disable traces on expgui(backtype) & expgui(backterms) now
2525	set entrycmd(trace) 0
2526
2527	# number of terms
2528	set expgui(backtype) [histinfo $hist backtype]
2529	set expgui(orig_backtype) $expgui(backtype)
2530	set expgui(prev_backtype) $expgui(backtype)
2531	set typemenu [tk_optionMenu $w.0.type expgui(backtype) null]
2532	$typemenu delete 0 end
2533	foreach item {
2534	"1 - Shifted Chebyschev"
2535	"2 - Cosine Fourier series"
2536	"3 - Radial distribution peaks"
2537	"4 - Power series in Q**2n/n!"
2538	"5 - Power series in n!/Q**2n"
2539	"6 - Power series in Q2n/n! and n!/Q2n"
2540	"7 - Linear interpolation function"
2541	"8 - Reciprocal interpolation function"
2542	} {
2543	set val [lindex $item 0]
2544	$typemenu insert end radiobutton -variable expgui(backtype) \
2545	-label $item -value $val
2546	}
2547
2548	grid $w.0.type -row 1 -column 1
2549	grid [label $w.0.c -text " Number of terms" -bg beige] -row 1 -column 2
2550
2551	# function type
2552	set expgui(backterms) [histinfo $hist backterms]
2553	set expgui(orig_backterms) $expgui(backterms)
2554	set list {}; for {set i 1} {$i <= 36} {incr i} {lappend list $i}
2555	eval tk_optionMenu $w.0.terms expgui(backterms) $list
2556	grid $w.0.terms -row 1 -column 3
2557	# enable traces on expgui(backtype) & expgui(backterms) now
2558	set entrycmd(trace) 1
2559
2560	#set background terms
2561	for {set num 1 } { $num <= 36 } { incr num } {
2562	set var "bterm$num"
2563	set expgui($var) {}
2564	set expgui(orig_$var) {}
2565	}
2566	if {[llength $histlist] == 1} {
2567	for {set num 1 } { $num <= $expgui(backterms) } { incr num } {
2568	set var "bterm$num"
2569	set expgui($var) [histinfo $histlist $var]
2570	set expgui(orig_$var) $expgui($var)
2571	}
2572	}
2573
2574	pack [frame $w.1 -bd 6 -relief groove -bg beige] -side top \
2575	-expand yes -fill both
2576	ShowBackTerms $w.1
2577
2578	set expgui(temp) {}
2579	pack [frame $w.b -bg beige] -fill x -expand yes -side top
2580	grid [button $w.b.2 -text Set -command "destroy $w"] -row 0 -column 1
2581	grid [button $w.b.3 -text Quit \
2582	-command "QuitEditBackground $w"] -row 0 -column 2
2583	grid [button $w.b.help -text Help -bg yellow \
2584	-command "MakeWWWHelp expgui3.html EditBackground"] \
2585	-row 0 -column 4
2586	grid columnconfig $w.b 0 -weight 1
2587	grid columnconfig $w.b 3 -weight 1
2588	bind $w <Key-F1> "MakeWWWHelp expgui3.html EditBackground"
2589	bind $w <Return> "destroy $w"
2590
2591	# force the window to stay on top
2592	putontop $w
2593
2594	focus $w.b.2
2595	tkwait window $w
2596	afterputontop
2597
2598	if {$expgui(temp) != ""} return
2599
2600	if {$expgui(orig_backtype) != $expgui(backtype)} {
2601	histinfo $histlist backtype set $expgui(backtype)
2602	incr expgui(changed)
2603	}
2604	if {$expgui(orig_backterms) != $expgui(backterms)} {
2605	histinfo $histlist backterms set $expgui(backterms)
2606	incr expgui(changed)
2607	}
2608	for {set num 1 } { $num <= $expgui(backterms) } { incr num } {
2609	set var "bterm$num"
2610	if {$expgui(orig_$var) != $expgui($var)} {
2611	histinfo $histlist $var set $expgui($var)
2612	incr expgui(changed)
2613	}
2614	}
2615
2616	if {$expgui(globalmode) == 0} {
2617	set expgui(backtypelbl) "Function type [histinfo $hist backtype]"
2618	set expgui(backtermlbl) "([histinfo $hist backterms] terms)"
2619	}
2620	}
2621
2622	trace variable expgui(backterms) w ChangeBackTerms
2623	proc ChangeBackTerms {a b c} {
2624	global entrycmd expgui
2625	if !$entrycmd(trace) return
2626	ShowBackTerms .back.1
2627	}
2628
2629	trace variable expgui(backtype) w ChangeBackType
2630	# reset the terms to 1, 0, 0... when the number of terms increase
2631	proc ChangeBackType {a b c} {
2632	global entrycmd expgui
2633	if !$entrycmd(trace) return
2634	if {$expgui(prev_backtype) == $expgui(backtype)} return
2635	set expgui(prev_backtype) $expgui(backtype)
2636	for {set num 1 } { $num <= $expgui(backterms) } { incr num } {
2637	set var "bterm$num"
2638	if {$num == 1} {
2639	set expgui($var) 1.0
2640	} else {
2641	set expgui($var) 0.0
2642	}
2643	}
2644	}
2645
2646	proc ShowBackTerms {w } {
2647	global expgui expmap
2648	# destroy the contents of the frame
2649	eval destroy [winfo children $w]
2650	set histlist {}
2651	foreach n $expgui(curhist) {
2652	lappend histlist [lindex $expmap(powderlist) $n]
2653	}
2654	set widgetsPerRow 4
2655	for {set rows 2; set num 1 } { $num <= $expgui(backterms) } { incr rows } {
2656	for {set cols 0} { (2*$widgetsPerRow > $cols) && ($num <= $expgui(backterms)) } { incr num } {
2657	set var "bterm$num"
2658	grid [label $w.l$num -text $num -bg beige] \
2659	-row $rows -column $cols -sticky nes
2660	incr cols
2661	grid [entry $w.e$num -width 15 -textvariable expgui($var) \
2662	] -row $rows -column $cols -sticky news
2663	incr cols
2664	}
2665	}
2666	}
2667
2668	proc QuitEditBackground {w} {
2669	global expgui
2670	# lets find out if anything changed
2671	set changed 0
2672	if {$expgui(orig_backtype) != $expgui(backtype)} {
2673	set changed 1
2674	}
2675	if {$expgui(orig_backterms) != $expgui(backterms)} {
2676	set changed 1
2677	}
2678	for {set num 1 } { $num <= $expgui(backterms) } { incr num } {
2679	set var "bterm$num"
2680	if {$expgui(orig_$var) != $expgui($var)} {
2681	set changed 1
2682	break
2683	}
2684	}
2685	if $changed {
2686	set decision [tk_dialog .changes "Abandon Changes" \
2687	"You have made changes to the background. Ok to abandon changes?" \
2688	warning 0 Abandon Keep]
2689	if !$decision {
2690	set expgui(temp) "Quit"
2691	destroy $w
2692	}
2693	} else {
2694	set expgui(temp) "Quit"
2695	destroy $w
2696	}
2697	}
2698
2699	# this probably needs work
2700	proc editglobalparm {cmd variable title "histlist {}" "phase {}"} {
2701	global expgui expmap
2702	set w .global
2703	catch {destroy $w}
2704	toplevel $w -bg beige
2705	wm title $w "Edit Global Parameter"
2706	set expgui(temp) {}
2707	if {[llength $histlist] == 0} {
2708	set hist {}
2709	foreach n $expgui(curhist) {
2710	lappend hist [lindex $expmap(powderlist) $n]
2711	}
2712	} else {
2713	set hist $histlist
2714	}
2715	pack [frame $w.0 -bd 6 -relief groove -bg beige] \
2716	-side top -expand yes -fill both
2717	grid [label $w.0.a -text "Setting $title for histograms [CompressList $hist]"\
2718	-bg beige] \
2719	-row 0 -column 0 -columnspan 10
2720	grid [entry $w.0.b -textvariable expgui(temp)] \
2721	-row 1 -column 0
2722
2723
2724	pack [frame $w.b -bg beige] -fill x -expand yes -side top
2725	pack [button $w.b.2 -text Set -command "destroy $w"] -side left
2726	pack [button $w.b.3 -text Quit -command "set expgui(temp) {}; destroy $w"] -side left
2727	pack [button $w.b.help -text Help -bg yellow \
2728	-command "MakeWWWHelp expgui3.html EditParm"] -side right
2729	bind $w <Key-F1> "MakeWWWHelp expgui3.html EditParm"
2730	bind $w <Return> "destroy $w"
2731
2732	# force the window to stay on top
2733	putontop $w
2734	focus $w.b.2
2735	tkwait window $w
2736	afterputontop
2737
2738	if {$expgui(temp) != ""} {
2739	foreach h $hist {
2740	if {$cmd == "histinfo"} {
2741	histinfo $h $variable set $expgui(temp)
2742	incr expgui(changed)
2743	if $expgui(debug) {
2744	puts "histinfo $h $variable set $expgui(temp)"
2745	}
2746	} elseif {$cmd == "hapinfo"} {
2747	hapinfo $h $phase $variable set $expgui(temp)
2748	incr expgui(changed)
2749	if $expgui(debug) {
2750	puts "hapinfo $phase $h $variable set $expgui(temp)"
2751	}
2752	} else {
2753	error "$cmd unimplemented"
2754	}
2755	}
2756	}
2757	}
2758
2759	proc EditProfile {title histlist phaselist} {
2760	global expgui expmap entrycmd
2761	set w .back
2762	catch {destroy $w}
2763	toplevel $w -bg beige
2764	wm title $w "Global Edit Profile"
2765	set hist [lindex $histlist 0]
2766	set phase [lindex $phaselist 0]
2767	set ptype [string trim [hapinfo $hist $phase proftype]]
2768	set htype [string range $expmap(htype_$hist) 2 2]
2769	set nterms [hapinfo $hist $phase profterms]
2770
2771	pack [frame $w.0 -bd 6 -relief groove -bg beige \
2772	] -side top -expand yes -fill both
2773	grid [label $w.0.a \
2774	-text "Setting profile terms: $title" \
2775	-bg beige] -row 0 -column 0 -columnspan 10
2776	grid [label $w.0.b -text "Function type $ptype" -bg beige] -row 1 -column 0
2777	grid [label $w.0.c -text " Peak cutoff" -bg beige] -row 1 -column 3
2778	grid [entry $w.0.d -width 10 ] -row 1 -column 4
2779	set entrylist {}
2780	lappend entrylist "pcut $w.0.d"
2781
2782	set col -1
2783	set row 1
2784	set lbls "dummy [GetProfileTerms $phase $hist $ptype]"
2785	pack [frame $w.1 -bd 6 -relief groove -bg beige \
2786	] -side top -expand yes -fill both
2787	for { set num 1 } { $num <= $nterms } { incr num } {
2788	set term {}
2789	catch {set term [lindex $lbls $num]}
2790	if {$term == ""} {set term $num}
2791	incr col
2792	grid [label $w.1.l${num} -text "$term" -bg beige] \
2793	-row $row -column $col
2794	incr col
2795	grid [entry $w.1.ent${num} \
2796	-width 14] -row $row -column $col
2797	lappend entrylist "pterm$num $w.1.ent${num}"
2798	if {$col > 6} {set col -1; incr row}
2799	}
2800	pack [frame $w.b -bg beige] -fill x -expand yes -side top
2801	grid [button $w.b.2 -text Set \
2802	-command "SetEditProfile [list $entrylist] [list $phaselist] \
2803	[list $histlist] $w"] -row 0 -column 1
2804	grid [button $w.b.3 -text Quit \
2805	-command "QuitEditProfile $w [list $entrylist]"] -row 0 -column 2
2806	grid [button $w.b.help -text Help -bg yellow \
2807	-command "MakeWWWHelp expgui5.html GlobalEdit"] \
2808	-row 0 -column 4
2809	grid columnconfig $w.b 0 -weight 1
2810	grid columnconfig $w.b 3 -weight 1
2811	bind $w <Key-F1> "MakeWWWHelp expgui5.html GlobalEdit"
2812	bind $w <Return> "QuitEditProfile $w [list $entrylist]"
2813
2814	# force the window to stay on top
2815	putontop $w
2816	focus $w.b.2
2817	tkwait window $w
2818	afterputontop
2819	}
2820
2821	proc SetEditProfile {entrylist phaselist histlist w} {
2822	global expgui
2823	foreach item $entrylist {
2824	set value [ [lindex $item 1] get ]
2825	if {$value != ""} {
2826	hapinfo $histlist $phaselist [lindex $item 0] set $value
2827	incr expgui(changed)
2828	if $expgui(debug) {
2829	puts "hapinfo [list $phaselist] [list $histlist] [lindex $item 0] set $value"
2830	}
2831	}
2832	}
2833	destroy $w
2834	}
2835
2836	proc QuitEditProfile {w entrylist} {
2837	global expgui
2838	# lets find out if anything changed
2839	set changed 0
2840	foreach item $entrylist {
2841	if {[ [lindex $item 1] get ] != ""} {set changed 1; break}
2842	}
2843	if $changed {
2844	set decision [tk_dialog .changes "Abandon Changes" \
2845	"You have made changes to the Profile. Ok to abandon changes?" \
2846	warning 0 Abandon Keep]
2847	if !$decision {destroy $w}
2848	} else {
2849	destroy $w
2850	}
2851	}
2852
2853	# this is called to change the absorption correction mode and to
2854	# change the absorption correction model.
2855	proc editabsorption {} {
2856	global expgui expmap
2857	set histlist {}
2858	foreach n $expgui(curhist) {
2859	lappend histlist [lindex $expmap(powderlist) $n]
2860	}
2861	if {[llength $histlist] == 0} return
2862
2863	set w .abs
2864	catch {destroy $w}
2865	toplevel $w -bg beige
2866	if {$expgui(globalmode) != 0} {
2867	wm title $w "Global Edit Absorption/Reflectivity"
2868	} else {
2869	wm title $w "Edit Absorption/Reflectivity"
2870	}
2871
2872	pack [frame $w.0 -bd 6 -relief groove -bg beige \
2873	] -side top -expand yes -fill both
2874	if {[llength $histlist] > 1} {
2875	grid [label $w.0.a \
2876	-text "Changing settings for histograms [CompressList $histlist]" \
2877	-bg beige] -row 0 -column 0 -columnspan 10
2878	} else {
2879	grid [label $w.0.a \
2880	-text "Changing settings for histogram $histlist" \
2881	-bg beige] -row 0 -column 0 -columnspan 4
2882	#grid columnconfig $w.0 4 -weight 1
2883	}
2884	grid rowconfig $w.0 1 -min 10
2885	set hist [lindex $histlist 0]
2886
2887	grid [label $w.0.lb1 -text "Absorption Coefficient(s)" -bg beige] \
2888	-row 2 -column 1 -columnspan 2
2889	grid [label $w.0.lb1a -text "1" -bg beige] -row 3 -column 1
2890	set expgui(abs2box1) $w.0.lb2a
2891	grid [label $w.0.lb2a -text "2" -bg beige] -row 3 -column 2
2892	grid [label $w.0.lb3 -text Absorption\nFunction -bg beige] \
2893	-row 2 -column 6 -rowspan 2 -columnspan 2
2894	grid [entry $w.0.ent1 -textvariable expgui(abscor1) -width 15] \
2895	-row 4 -column 1
2896	set expgui(abs2box2) $w.0.ent2
2897	grid [entry $w.0.ent2 -textvariable expgui(abscor2) -width 15] \
2898	-row 4 -column 2
2899	trace vdelete expgui(abstype) w AbsSetoptmsg
2900	eval tk_optionMenu $w.0.m1 expgui(abstype) 0 1 2 3 4
2901	trace variable expgui(abstype) w AbsSetoptmsg
2902	grid $w.0.m1 -row 4 -column 6 -columnspan 2
2903	grid [label $w.0.lb8 -textvariable expgui(opttxt) -bg beige \
2904	-wrap 300 -justify left] -row 5 -column 1 -sticky ne -columnspan 7
2905	grid rowconfig $w.0 5 -min 100
2906	# set the values, note the trace on abstype
2907	foreach var {abscor1 abscor2 abstype} {
2908	set expgui($var) [histinfo $hist $var]
2909	}
2910
2911	pack [frame $w.b -bg beige] -fill x -expand yes -side top
2912	grid [button $w.b.2 -text Set -command "AbsSaveEdit $w [list $histlist]"] \
2913	-row 0 -column 1
2914	grid [button $w.b.3 -text Quit \
2915	-command "destroy $w"] -row 0 -column 2
2916	grid [button $w.b.help -text Help -bg yellow \
2917	-command "MakeWWWHelp expgui3.html EditAbsorption"] \
2918	-row 0 -column 4
2919	grid columnconfig $w.b 0 -weight 1
2920	grid columnconfig $w.b 3 -weight 1
2921	bind $w <Key-F1> "MakeWWWHelp expgui3.html EditAbsorption"
2922	bind $w <Return> "destroy $w"
2923
2924	# force the window to stay on top
2925	putontop $w
2926
2927	focus $w.b.2
2928	tkwait window $w
2929	afterputontop
2930	}
2931
2932	proc AbsSetoptmsg {args} {
2933	global expgui
2934	array set opttxt {
2935	0 "Correction for cylindrical samples [Lobanov & Alte da Veiga]. OK for all data types, but not for Bragg-Brentano flat-plate geometry. Set term 1 to muR/lambda (TOF: muR for lambda=1). For CW x-ray/neutron, do not refine!"
2936	1 "Wavelength-dependent correction for container penetration. Use with TOF & Energy Disp x-ray only."
2937	2 "Surface roughness correction [Pitschke, Hermann & Muttern]. Use with flat-plate reflection geometry (usually Bragg-Brentano) only."
2938	3 "Surface roughness correction, [Suortti]. Use with flat-plate reflection geometry (usually Bragg-Brentano) only."
2939	4 "Flat plate samples in transmission mode. OK for all data types, but not Bragg-Brentano geometry. Term 2 is angle w/r to beam (usually 0). For CW, do not refine."
2940	}
2941	set expgui(opttxt) ""
2942	catch {set expgui(opttxt) [set opttxt($expgui(abstype))]}
2943	switch $expgui(abstype) {
2944	0 -
2945	1 {
2946	$expgui(abs2box1) config -fg gray
2947	$expgui(abs2box2) config -state disabled -fg gray
2948	}
2949	2 -
2950	3 -
2951	4 {
2952	$expgui(abs2box1) config -fg black
2953	$expgui(abs2box2) config -state normal -fg black
2954	}
2955	default {
2956	set expgui(opttxt) "Please select an absorption function"
2957	}
2958	}
2959	}
2960	proc AbsSaveEdit {top histlist} {
2961	global expgui expmap
2962	# sanity check: look at the histogram type
2963	set h [lindex $histlist 0]
2964	if {[string range $expmap(htype_$h) 2 2] == "T"} {set flag 1}
2965	if {[string range $expmap(htype_$h) 1 2] == "NC"} {set flag 2}
2966	if {[string range $expmap(htype_$h) 1 2] == "XC" && \
2967	[histinfo $h lam2] != 0.0} {set flag 3}
2968	if {[string range $expmap(htype_$h) 1 2] == "XC" && \
2969	[histinfo $h lam2] == 0.0} {set flag 4}
2970	if {[string range $expmap(htype_$h) 1 2] == "XE"} {set flag 5}
2971
2972	set msg {}
2973	if {$expgui(abstype) == 0 && ($flag == 3 \|\| $flag == 4)} {
2974	set msg "Mode 0 is appropriate for cylindrical (Debye-Scherrer) geometry only"
2975	} elseif {$expgui(abstype) == 1 && ($flag != 1 && $flag != 5)} {
2976	set msg "Mode 1 is appropriate for wavelength-dispersive (TOF/E.D. X-ray) data only"
2977	} elseif {($expgui(abstype) == 2 \|\| $expgui(abstype) == 3) \
2978	&& $flag != 3 && $flag != 4} {
2979	set msg "Mode 1 is appropriate for reflection geometry flat-plate (typically Bragg-Brentano) data only"
2980	} elseif {$expgui(abstype) == 4 && $flag <= 3} {
2981	set msg "Mode 4 is appropriate for flat-plate samples in transmission"
2982	}
2983	if {$msg != ""} {
2984	set result [\
2985	MyMessageBox -parent $top -title "Sanity check" \
2986	-type okcancel -default cancel \
2987	-icon warning -helplink "expgui3.html AbsorptionSanity" \
2988	-message "$msg -- are you sure you want to do this?"]
2989	if {$result == "cancel"} return
2990	}
2991
2992	# validate abscor1 & abscor2 (if needed)
2993	set msg {}
2994	if {![validreal expgui(abscor1) 15 8]} {
2995	set msg "Term 1 is invalid"
2996	}
2997	if {$expgui(abstype) > 1} {
2998	if {![validreal expgui(abscor2) 15 8]} {
2999	if {$msg != ""} {append msg "\n"}
3000	append msg "Term 2 is invalid"
3001	}
3002	}
3003	if {$msg != ""} {
3004	MyMessageBox -parent $top -title "Entry error" \
3005	-type ok -default ok \
3006	-icon warning -helplink "" \
3007	-message "Invalid data entered. Please correct.\n$msg"
3008	return
3009	}
3010
3011	histinfo $histlist abstype set $expgui(abstype)
3012	histinfo $histlist abscor1 set $expgui(abscor1)
3013	if {$expgui(abstype) > 1} {
3014	histinfo $histlist abscor2 set $expgui(abscor2)
3015	} else {
3016	histinfo $histlist abscor2 set 0.
3017	}
3018	# turn off refinement, just in case they didn't read
3019	if {($expgui(abstype) == 0 \|\| $expgui(abstype) == 1 \|\| $expgui(abstype) == 4) \
3020	&& ($flag != 1 && $flag != 5)} {
3021	histinfo $histlist absref set 0
3022	}
3023	incr expgui(changed)
3024	destroy $top
3025	}
3026
3027	##############################################################################
3028	## #############################################
3029	## END OF THE PROCEDURES SECTION #############################################
3030	## #############################################
3031	##############################################################################
3032
3033	# <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
3034	# <<<<<<<<<<<<<<<<<<<<<<<<<<<<<< <<<<<<<<<<<<<<<<<<<
3035	# <<<<<<<<<<<<<<<<<<<<<<<<<<<<<< BEGIN: GUI SECTION >>>>>>>>>>>>>>>>>>>
3036	# >>>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>
3037	# >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
3038	# A frame for menu items at top of display
3039	set expgui(fm) [frame .fm -relief raised -borderwidth 2 -width 150 -height 40]
3040	# Pack the menu frame.
3041	pack $expgui(fm) -fill x -side top -anchor n
3042
3043	# create a button bar
3044	pack [frame .bar -relief raised -bd 2 -bg beige] -fill x -side top -anchor n
3045
3046	# Creating the notebook and panes
3047
3048	# create an array element describing each notebook page (used with BW only)
3049	# element 0 -- pane name
3050	# 1 -- Label on frame
3051	# 2 -- initialization command
3052	# 3 -- update command
3053	# 4 -- 0/1 Use 1 if pane should be disabled in when all histograms
3054	# are selected in global mode, 0 otherwise
3055	# 5 -- Web page for pane
3056	# 6 -- name anchor on Web page for pane
3057	set expgui(notebookpagelist) {
3058	{lsFrame "LS Controls" \
3059	"" \
3060	SetupExtractHist \
3061	0 expgui1.html ""}
3062	{phaseFrame Phase \
3063	"" \
3064	{SelectOnePhase $expgui(curPhase)} \
3065	0 expgui2.html ""}
3066	{histFrame Histogram \
3067	MakeHistPane \
3068	DisplayHistogram \
3069	1 expgui3.html ""}
3070	{fracFrame Scaling \
3071	MakeScalingPane \
3072	DisplayFrac \
3073	0 expgui4.html ""}
3074	{profFrame Profile \
3075	MakeProfilePane \
3076	DisplayProfile \
3077	1 expgui5.html ""}
3078	{consFrame Constraints \
3079	"source [file join $expgui(scriptdir) atomcons.tcl]; MakeConstraintsPane" \
3080	DisplayConstraintsPane \
3081	0 expgui6.html ""}
3082	{orientFrame "MD Pref Orient" \
3083	MakeOrientPane \
3084	DisplayOrient \
3085	0 expgui7.html MD}
3086	{odfFrame "SH Pref Orient" \
3087	"source [file join $expgui(scriptdir) odf.tcl]; MakeODFPane" \
3088	DisplayODFPane \
3089	0 expgui7.html ODF}
3090	}
3091
3092	if $expgui(haveBW) {
3093	pack [NoteBook .n -bd 2] -expand yes -fill both
3094	# this should not be needed, but for some reason NoteBook is not
3095	# using the optionDB
3096	catch {.n configure -font [option get .n font Canvas]}
3097	foreach item $expgui(notebookpagelist) {
3098	set frm [lindex $item 0]
3099	set expgui($frm) [\
3100	.n insert end $frm -text [lindex $item 1] \
3101	-createcmd "set expgui(pagenow) $frm; [lindex $item 2]" \
3102	-raisecmd "set expgui(pagenow) $frm; [lindex $item 3]"]
3103
3104	# at this time expgui(frameactionlist) is generated
3105	# from expgui(notebookpagelist), but in the future it might
3106	# make sense to use expgui(notebookpagelist) directly
3107	lappend expgui(frameactionlist) "$frm [list [lindex $item 3]]"
3108
3109	# panes to disable in global "all" mode
3110	if {[lindex $item 4]} {
3111	lappend expgui(GlobalModeAllDisable) \
3112	"$frm \{.n itemconfigure $frm\}"
3113	}
3114	}
3115	} else {
3116	Notebook:create .n \
3117	-pages {lsFrame phaseFrame histFrame fracFrame profFrame}
3118	pack .n -anchor w -fill both -expand yes
3119	foreach item {lsFrame phaseFrame histFrame fracFrame profFrame \
3120	orientFrame} \
3121	page {"LS Controls" Phase Histogram Scaling Profile \
3122	"MD Pref Orient"} {
3123	set expgui($item) [Notebook:frame .n $item]
3124	Notebook:pageconfig .n $item -command "InitPage $item" -title $page
3125	}
3126	lappend expgui(frameactionlist) "lsFrame SetupExtractHist"
3127	lappend expgui(frameactionlist) "phaseFrame {DisplayAllAtoms $expgui(curPhase) noreset}"
3128	lappend expgui(frameactionlist) "histFrame DisplayHistogram"
3129	lappend expgui(frameactionlist) "fracFrame DisplayFrac"
3130	lappend expgui(frameactionlist) "profFrame DisplayProfile"
3131	lappend expgui(frameactionlist) "orientFrame DisplayOrient"
3132	set expgui(GlobalModeAllDisable) {}
3133	lappend expgui(GlobalModeAllDisable) "histFrame {Notebook:pageconfig .n histFrame}"
3134	lappend expgui(GlobalModeAllDisable) "profFrame {Notebook:pageconfig .n profFrame}"
3135	}
3136
3137	# this is used to bring up the selected frame
3138	proc RaisePage {nextpage} {
3139	global expgui
3140	if $expgui(haveBW) {
3141	set expgui(pagenow) $nextpage
3142	.n see $nextpage
3143	.n raise $nextpage
3144	} else {
3145	Notebook:raise .n $nextpage
3146	InitPage $nextpage
3147	}
3148	}
3149	# this is only called when BWidget is not in use
3150	proc InitPage {nextpage} {
3151	global expgui
3152	set expgui(pagenow) $nextpage
3153	UpdateCurrentPage
3154	}
3155	# resize the notebook to fit all the tabs and the largest page
3156	proc ResizeNotebook {} {
3157	global expgui
3158	if {$expgui(haveBW)} {
3159	.n compute_size
3160	} else {
3161	Notebook:resize .n
3162	}
3163	}
3164
3165	#----------------------------------------------------------------------------
3166	proc MakePhasePane {} {
3167	#\/ \/ \/ \/ \/ \/ \/ BEGINNING OF PHASE PANE CODE \/ \/ \/ \/ \/ \/ \/
3168	global expgui entryvar entrybox entrycmd
3169	frame $expgui(phaseFrame).top
3170	set frameLatt [frame $expgui(phaseFrame).frameLatt]
3171	# This is a big frame in the Phase notebook pane to hold atomic data.
3172	set fbig [frame $expgui(phaseFrame).fbig -width 180 \
3173	-relief raised -borderwidth 4 -class Coord]
3174	# This is a frame just below the big frame: for edits
3175	set frame3 [frame $expgui(phaseFrame).frame3 -width 100 \
3176	-relief raised -borderwidth 4 -bg $expgui(bkgcolor1)]
3177
3178	grid $expgui(phaseFrame).top -sticky news -row 0 -column 0
3179	grid $frameLatt -sticky news -row 2 -column 0
3180	grid $fbig -sticky news -row 3 -column 0
3181	# give extra space to the atoms box
3182	grid columnconfigure $expgui(phaseFrame) 0 -weight 1
3183	grid rowconfigure $expgui(phaseFrame) 3 -weight 1
3184	grid $frame3 -sticky news -row 4 -column 0
3185	grid columnconfigure $expgui(phaseFrame) 0 -weight 1
3186	grid rowconfigure $expgui(phaseFrame) 3 -weight 1
3187	grid [frame $expgui(phaseFrame).top.ps] -column 0 -row 0 -sticky w
3188	# this is where the buttons will go
3189	pack [label $expgui(phaseFrame).top.ps.0 -text "No Phases"] -side left
3190
3191	grid [label $expgui(phaseFrame).top.lA -text title: \
3192	-fg blue ] -column 1 -row 0 -sticky e
3193	grid [entry $expgui(phaseFrame).top.lB -textvariable entryvar(phasename) \
3194	-fg blue -width 45] -column 2 -row 0 -sticky e
3195	grid columnconfigure $expgui(phaseFrame).top 1 -weight 1
3196	# ------------- Lattice Parameter Box ------------------
3197	set row 0
3198	foreach col {2 4 6} var {a b c} lbl {a b c} {
3199	grid [label $frameLatt.l$var -text $lbl] \
3200	-column $col -row $row -padx 5 -sticky e
3201	incr col
3202	grid [entry $frameLatt.e$var -textvariable entryvar($var) -width 10] \
3203	-column $col -row $row -padx 5
3204	set entrybox($var) $frameLatt.e$var
3205	}
3206	incr row
3207	foreach col {2 4 6} var {alpha beta gamma} lbl {a b g} {
3208	grid [label $frameLatt.l$var -text $lbl] \
3209	-column $col -row $row -padx 5 -sticky e
3210	set font [$frameLatt.l$var cget -font]
3211	$frameLatt.l$var config -font "Symbol [lrange $font 1 end]"
3212
3213	incr col
3214	grid [entry $frameLatt.e$var -textvariable entryvar($var) -width 10] \
3215	-column $col -row $row -padx 5
3216	set entrybox($var) $frameLatt.e$var
3217	}
3218
3219	grid [label $frameLatt.lr -text "Refine Cell"] -column 8 -row 0 -padx 5 -sticky e
3220	grid [label $frameLatt.ld -text "Cell damping"] -column 8 -row 1 -padx 5 -sticky e
3221	set cFlag [checkbutton $frameLatt.c -text "" -variable entryvar(cellref)]
3222	grid $cFlag -column 9 -row 0 -padx 5 -sticky e
3223	tk_optionMenu $frameLatt.om entryvar(celldamp) 0 1 2 3 4 5 6 7 8 9
3224	grid $frameLatt.om -column 9 -row 1 -padx 5 -sticky e
3225	grid [label $frameLatt.phasetype -textvariable expgui(phasetype) -fg blue] \
3226	-column 1 -row 0 -rowspan 2
3227	if [file executable $expgui(exptool)] {
3228	grid [button $expgui(phaseFrame).frameLatt.newp \
3229	-text "Add\nPhase" -padx 1.5m -command MakeAddPhaseBox \
3230	] -column 0 -row 0 -rowspan 2 -sticky w
3231	}
3232	grid columnconfig $frameLatt 1 -weight 1
3233	grid columnconfig $frameLatt 0 -weight 1
3234	#-------------- Begin Atom Coordinates Box ------------------------------
3235	grid [listbox $fbig.title -height 1 -relief flat \
3236	-exportselection 0 -bg lightgrey -fg black \
3237	-selectforeground black -selectbackground lightgrey] \
3238	-row 0 -column 0 -sticky ew
3239	set expgui(atomtitle) $fbig.title
3240	bind $expgui(atomtitle) <Button-1> {
3241	set i [lsearch {number type mult x y z occupancy} $expgui(asorttype)]
3242	incr i
3243	set expgui(asorttype) [lindex {number type mult x y z occupancy number} $i]
3244	DisplayAllAtoms $expgui(curPhase)
3245	}
3246	bind $expgui(atomtitle) <Button-3> {set expgui(asorttype) number; DisplayAllAtoms $expgui(curPhase)}
3247
3248	$expgui(atomtitle) configure -selectmode extended
3249	grid [listbox $fbig.lbox -height 10 \
3250	-exportselection 0 \
3251	-xscrollcommand " $fbig.bscr set"\
3252	-yscrollcommand " $fbig.rscr set"\
3253	] -row 1 -column 0 -sticky news
3254	set expgui(atomlistbox) $fbig.lbox
3255	$expgui(atomlistbox) configure -selectmode extended
3256	grid [scrollbar $fbig.bscr -orient horizontal \
3257	-command "move2boxesX \" $fbig.title $fbig.lbox \" " \
3258	] -row 2 -column 0 -sticky ew
3259	grid [scrollbar $fbig.rscr -command "$fbig.lbox yview" \
3260	] -row 1 -column 1 -sticky ns
3261	# give extra space to the atoms box
3262	grid columnconfigure $fbig 0 -weight 1
3263	grid rowconfigure $fbig 1 -weight 1
3264
3265	# BIND mouse in editbox
3266	bind $expgui(atomlistbox) <ButtonRelease-1> editRecord
3267	bind $expgui(atomlistbox) <Button-3> SelectAllAtoms
3268
3269	#-------------- End Atoms Section ---------------------------------
3270
3271	# --------------------------- Begin Edit Box ------------------------
3272	grid [set expgui(EditingAtoms) [label $frame3.top -bg $expgui(bkgcolor1) -fg blue]] \
3273	-column 0 -row 0 -padx 2 -pady 3 -columnspan 10 -sticky w
3274	if [file executable $expgui(exptool)] {
3275	button $frame3.newa -text "Add New Atoms" \
3276	-bg $expgui(bkgcolor1) -highlightthickness 0 \
3277	-command {MakeAddAtomsBox $expgui(curPhase)}
3278	grid $frame3.newa -column 11 -row 0
3279	set expgui(AddAtomBut) $frame3.newa
3280	}
3281	button [set expgui(atomxform) $frame3.xa] \
3282	-bg $expgui(bkgcolor1) -highlightthickness 0 \
3283	-command {MakeXformAtomsBox $expgui(curPhase)}
3284	grid $expgui(atomxform) -column 11 -row 1 -sticky ew
3285
3286	set f3l1 [label $frame3.l1 -text "Refinement Flags:" -bg $expgui(bkgcolor1)]
3287	grid $f3l1 -column 0 -row 1 -padx 2 -sticky nsw -pady 3
3288	foreach lbl {X U F} var {xref uref fref} col {1 2 3} {
3289	grid [checkbutton $frame3.cf$col \
3290	-text $lbl -variable entryvar($var) \
3291	-bg $expgui(bkgcolor1) -highlightthickness 0 \
3292	-activebackground $expgui(bkgcolor1)] \
3293	-column $col -row 1 -padx 4 -pady 3 -sticky w
3294	}
3295	set f3l4 [label $frame3.l4 -text " Damping:" -bg $expgui(bkgcolor1)]
3296	grid $f3l4 -column 4 -row 1 -padx 2 -sticky nsw -pady 3
3297
3298	set col 4
3299	foreach var {xdamp udamp fdamp} num {2 3 4} lbl {X U F} {
3300	grid [label $frame3.lom$num -text $lbl \
3301	-bg $expgui(bkgcolor1)] \
3302	-column [incr col] -row 1 -padx 2 -pady 3 -sticky w
3303	tk_optionMenu $frame3.om$num entryvar($var) 0 1 2 3 4 5 6 7 8 9
3304	$frame3.om$num config -highlightthickness 0
3305	grid $frame3.om$num -column [incr col] -row 1 -padx 2 -pady 3 -sticky w
3306	}
3307	set expgui(atomreflbl) "$frame3.l1 $frame3.l4 $frame3.lom2 $frame3.lom3 $frame3.lom4 "
3308	set expgui(atomref) "$frame3.cf1 $frame3.cf2 $frame3.cf3 $frame3.om2 $frame3.om3 $frame3.om4"
3309
3310	set coords [frame $frame3.coords -width 100 -borderwidth 0 -bg $expgui(bkgcolor1)]
3311	grid $coords -column 0 -row 6 -columnspan 12 -sticky nsew
3312
3313	set f3l1 [label $frame3.coords.l1 -text "Label" -bg $expgui(bkgcolor1)]
3314	grid $f3l1 -column 0 -row 4 -padx 2 -sticky nsw -pady 3
3315	set expgui(atomlabels) $f3l1
3316
3317	set f3e1 [entry $frame3.coords.e1 -textvariable entryvar(label) -width 6]
3318	grid $f3e1 -column 1 -row 4 -padx 2 -sticky nsw -pady 3
3319	set expgui(atomentry) $f3e1
3320
3321	set f3l8 [label $frame3.coords.l8 -text "Coordinates" -bg $expgui(bkgcolor1)]
3322	grid $f3l8 -column 2 -row 4 -padx 2 -sticky nsw -pady 3
3323	lappend expgui(atomlabels) $f3l8
3324	set f3l11 [label $frame3.coords.l11 -text "Occupancy" -bg $expgui(bkgcolor1)]
3325	grid $f3l11 -column 6 -row 4 -padx 2 -sticky nsw -pady 3
3326	lappend expgui(atomlabels) $f3l11
3327
3328	foreach var {x y z frac} col {3 4 5 7} {
3329	set entrybox($var) [entry $frame3.coords.e$var \
3330	-textvariable entryvar($var) -width 10]
3331	grid $entrybox($var) -column $col -row 4 -padx 2 -sticky nsw -pady 3
3332	lappend expgui(atomentry) $entrybox($var)
3333	}
3334
3335
3336	set f3f31 [frame $frame3.f3f31 -width 100 -borderwidth 0 -bg $expgui(bkgcolor1)]
3337	grid $f3f31 -column 0 -row 7 -columnspan 12
3338	set expgui(anisolabels) {}
3339	foreach lbl {13 14 15 16 17 18} txt {Uiso U22 U33 U12 U13 U23} {
3340	lappend expgui(anisolabels) [\
3341	label $f3f31.l$lbl -text $txt -bg $expgui(bkgcolor1)
3342	]
3343	}
3344	set expgui(anisoentry) {}
3345	foreach i {e13 e14 e15 e16 e17 e18} var {U11 U22 U33 U12 U13 U23} {
3346	lappend expgui(anisoentry) [\
3347	entry $f3f31.$i -textvariable entryvar($var) \
3348	-width 10]
3349	set entrybox($var) $f3f31.$i
3350	}
3351
3352	set col 0
3353	foreach item1 $expgui(anisolabels) item2 $expgui(anisoentry) {
3354	grid $item1 -column $col -row 0 -sticky nsw -pady 3
3355	incr col
3356	grid $item2 -column $col -row 0 -sticky nsw -pady 3
3357	incr col
3358	}
3359	# --------------------------- End Edit Box -------------------------
3360
3361	#/\ /\ /\ /\ /\ /\ /\ END OF PHASE PANE CODE /\ /\ /\ /\ /\ /\ /\ /\ /
3362	# resize in case the pane needs more space
3363	ResizeNotebook
3364	}
3365
3366	#-----------------------------------------------------------------------------
3367	proc MakeHistPane {} {
3368	#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
3369	global expgui
3370
3371	grid columnconfigure $expgui(histFrame) 0 -weight 1
3372	grid rowconfigure $expgui(histFrame) 1 -weight 1
3373	grid rowconfigure $expgui(histFrame) 2 -weight 1
3374	grid rowconfigure $expgui(histFrame) 3 -weight 1
3375
3376	grid [frame $expgui(histFrame).hs -class HistList] \
3377	-column 0 -row 0 -rowspan 10 -sticky nsew
3378	MakeHistBox $expgui(histFrame).hs
3379	bind $expgui(histFrame).hs.lbox <ButtonRelease-1> {
3380	set expgui(curhist) [$expgui(histFrame).hs.lbox curselection]
3381	DisplayHistogram
3382	}
3383	bind $expgui(histFrame).hs.lbox <Button-3> {
3384	if $expgui(globalmode) {
3385	$expgui(histFrame).hs.lbox selection set 0 end
3386	set expgui(curhist) [$expgui(histFrame).hs.lbox curselection]
3387	DisplayHistogram
3388	}
3389	}
3390
3391	frame $expgui(histFrame).top -borderwidth 4 -relief groove
3392	grid [label $expgui(histFrame).top.txt] -row 0 -column 0
3393	if $expgui(haveBW) {
3394	foreach item {backBox diffBox absBox} num {2 3 4} \
3395	title {Background "Diffractometer Constants" \
3396	"Absorption/Reflectivity Correction"} {
3397	TitleFrame $expgui(histFrame).$item \
3398	-borderwidth 4 -side left -relief groove -text $title
3399	set expgui($item) [$expgui(histFrame).$item getframe]
3400	grid $expgui(histFrame).$item -column 1 -row $num -sticky nsew
3401	grid rowconfigure $expgui(histFrame) $num -minsize 100
3402	}
3403	} else {
3404	foreach item {backBox diffBox absBox} num {1 2 3} \
3405	title {Background "Diffractometer Constants" \
3406	"Absorp./Reflect. Corr"} {
3407	frame $expgui(histFrame).$item -borderwidth 4 -relief groove
3408	grid $expgui(histFrame).$item -column 1 -row $num -sticky nsew
3409	set expgui($item) $expgui(histFrame).$item
3410	grid [label $expgui(histFrame).$item.title -text $title] \
3411	-row 0 -column 0 -columnspan 10 -sticky nw
3412	}
3413	}
3414
3415	grid [frame $expgui(histFrame).bb] -column 1 -row 6
3416	if [file executable $expgui(exptool)] {
3417	button $expgui(histFrame).bb.newh -text "Add New\nHistogram" \
3418	-command MakeAddHistBox
3419	grid $expgui(histFrame).bb.newh -column 0 -row 1
3420	}
3421	button $expgui(histFrame).bb.excl \
3422	-text "Set Data Limits &\nExcluded Regions" -command excledit
3423	grid $expgui(histFrame).bb.excl -column 1 -row 1
3424
3425	button $expgui(histFrame).bb.use -text "Set Histogram\nUse Flags" \
3426	-command SetHistUseFlags
3427	grid $expgui(histFrame).bb.use -column 2 -row 1
3428
3429	# BACKGROUND information.
3430	# <<<<<<<<<<<<<<<<<<<<<<<<< BACKGROUND <<<<<<<<<<<<<<<<<<<<<
3431	grid [frame $expgui(backBox).frm1 ] -row 0 -column 0 -columnspan 11
3432	grid [label $expgui(backBox).frm1.lBGType \
3433	-textvariable expgui(backtypelbl)] \
3434	-row 1 -column 0 -sticky nws -padx 2 -pady 3
3435	grid [label $expgui(backBox).frm1.lBGTerms \
3436	-textvariable expgui(backtermlbl)] \
3437	-row 1 -column 1 -sticky nws -padx 2 -pady 3
3438	grid [button $expgui(backBox).frm1.edit -textvariable expgui(bkglbl) \
3439	-command editbackground] \
3440	-row 1 -column 2 -columnspan 3 -sticky w -padx 2 -pady 3
3441	grid [frame $expgui(backBox).frm2 ] \
3442	-row 1 -column 0 -columnspan 11 -sticky e
3443	grid [label $expgui(backBox).frm2.lfBG -text " Refine background" ] \
3444	-row 2 -column 1 -sticky news -padx 4 -pady 3
3445	grid [checkbutton $expgui(backBox).frm2.rfBG -text "" \
3446	-variable entryvar(bref) ] \
3447	-row 2 -column 2 -sticky news -padx 4 -pady 3
3448	grid [label $expgui(backBox).frm2.lBGDamp -text Damping ] \
3449	-row 2 -column 3 -sticky w -padx 2 -pady 3
3450	tk_optionMenu $expgui(backBox).frm2.om entryvar(bdamp) 0 1 2 3 4 5 6 7 8 9
3451	grid $expgui(backBox).frm2.om \
3452	-row 2 -column 4 -sticky news -padx 4 -pady 3 -sticky e
3453	# Absorption information.
3454	grid [label $expgui(absBox).rf1 -text " Refine Abs./Refl." ] \
3455	-row 2 -column 1 -sticky news -padx 4 -pady 3
3456	grid [checkbutton $expgui(absBox).rf2 -text "" \
3457	-variable entryvar(absref) ] \
3458	-row 2 -column 2 -sticky news -padx 4 -pady 3
3459	grid [label $expgui(absBox).d1 -text Damping ] \
3460	-row 2 -column 3 -sticky w -padx 2 -pady 3
3461	tk_optionMenu $expgui(absBox).d2 entryvar(absdamp) 0 1 2 3 4 5 6 7 8 9
3462	grid $expgui(absBox).d2 \
3463	-row 2 -column 4 -sticky news -padx 4 -pady 3 -sticky e
3464	grid [button $expgui(absBox).edit -textvariable expgui(abslbl) \
3465	-command editabsorption] \
3466	-row 2 -column 5 -sticky w -padx 2 -pady 3
3467
3468	#^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^END OF HISTOGRAM PANE CODE ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^
3469	# insert the histograms & resize in case the pane needs more space
3470	sethistlist
3471	ResizeNotebook
3472	}
3473	###############################################################################
3474	proc MakeScalingPane {} {
3475	#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
3476	global expgui entryvar entrybox
3477
3478	pack [frame $expgui(fracFrame).hs -class HistList] \
3479	-side left -expand y -fill both
3480	MakeHistBox $expgui(fracFrame).hs
3481	bind $expgui(fracFrame).hs.lbox <ButtonRelease-1> {
3482	set expgui(curhist) [$expgui(fracFrame).hs.lbox curselection]
3483	DisplayFrac
3484	}
3485	bind $expgui(fracFrame).hs.lbox <Button-3> {
3486	if $expgui(globalmode) {
3487	$expgui(fracFrame).hs.lbox selection set 0 end
3488	set expgui(curhist) [$expgui(fracFrame).hs.lbox curselection]
3489	DisplayFrac
3490	}
3491	}
3492
3493	pack [frame $expgui(fracFrame).f1] -fill both -expand true
3494	# Create a large canvas area containing a frame for each phase in the data set.
3495	# The canvas and vertical scrollbar are inside a frame called f1
3496	if $expgui(haveBW) {
3497	TitleFrame $expgui(fracFrame).f1.scaleBox \
3498	-borderwidth 4 -text "Scale Factor"
3499	# -borderwidth 4 -width 600 -height 100 -label "Scale Factor"
3500	grid $expgui(fracFrame).f1.scaleBox -column 0 -row 0 -sticky nsew -columnspan 2
3501	set expgui(scaleBox) [$expgui(fracFrame).f1.scaleBox getframe]
3502	grid [label $expgui(scaleBox).histSFLabel -text Scale] \
3503	-row 1 -column 0 -sticky nws -padx 2 -pady 3
3504	} else {
3505	frame $expgui(fracFrame).f1.scaleBox -borderwidth 4 -relief groove
3506	grid $expgui(fracFrame).f1.scaleBox -column 0 -row 0 -sticky nsew -columnspan 2
3507	set expgui(scaleBox) $expgui(fracFrame).f1.scaleBox
3508	grid [label $expgui(scaleBox).histSFLabel -text "Scale Factor"] \
3509	-row 1 -column 0 -sticky nws -padx 2 -pady 3
3510	}
3511	grid [entry $expgui(scaleBox).ent1 -textvariable entryvar(scale) -width 15] \
3512	-row 1 -column 1 -sticky ew -padx 4 -pady 3
3513	set entrybox(scale) $expgui(scaleBox).ent1
3514
3515	button $expgui(scaleBox).but1 -text "Set Globally" \
3516	-command "editglobalparm histinfo scale {Scale Factor}"
3517
3518	grid [label $expgui(scaleBox).histSFRLabel -text " Refine"] \
3519	-row 1 -column 2 -sticky nws -padx 2 -pady 3
3520	grid [checkbutton $expgui(scaleBox).rf -variable entryvar(sref)] \
3521	-row 1 -column 3 -sticky news -padx 4 -pady 3
3522	grid [label $expgui(scaleBox).lD1 -text "Damping"] \
3523	-row 1 -column 4 -sticky w -padx 2 -pady 3
3524	tk_optionMenu $expgui(scaleBox).om entryvar(sdamp) 0 1 2 3 4 5 6 7 8 9
3525	grid $expgui(scaleBox).om \
3526	-row 1 -column 5 -sticky news -padx 4 -pady 3
3527	grid columnconfigure $expgui(scaleBox) 6 -weight 1
3528
3529	if $expgui(haveBW) {
3530	grid [TitleFrame $expgui(fracFrame).f1.phaseFrac -bd 4 \
3531	-text "Phase Fractions" -relief groove] \
3532	-sticky news -row 1 -column 0 -columnspan 2
3533	set PhaseFractBox [$expgui(fracFrame).f1.phaseFrac getframe]
3534	} else {
3535	set PhaseFractBox $expgui(fracFrame).f1
3536	}
3537	grid columnconfigure $expgui(fracFrame).f1 0 -weight 1
3538	grid rowconfigure $expgui(fracFrame).f1 1 -weight 1
3539
3540	grid [set expgui(FracBox) [canvas $PhaseFractBox.fracBox \
3541	-scrollregion {0 0 5000 500} \
3542	-yscrollcommand "$PhaseFractBox.yscroll set" \
3543	-width 500 -height 350 -bg lightgrey]] \
3544	-sticky news -row 1 -column 0
3545	grid [scrollbar $PhaseFractBox.yscroll \
3546	-command "$expgui(FracBox) yview" \
3547	-orient vertical] \
3548	-sticky ns -row 1 -column 1
3549	frame $expgui(FracBox).f -bd 0
3550	$expgui(FracBox) create window 0 0 -anchor nw -window $expgui(FracBox).f
3551
3552	# the rest of the page is created in DisplayFrac
3553
3554	# insert the histograms & resize in case the pane needs more space
3555	sethistlist
3556	ResizeNotebook
3557	# ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ END OF SCALING PANE CODE ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^
3558	}
3559	###############################################################################
3560	proc MakeProfilePane {} {
3561	global expgui
3562	# 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
3563	pack [frame $expgui(profFrame).hs -class HistList] \
3564	-side left -expand y -fill both
3565	MakeHistBox $expgui(profFrame).hs
3566	bind $expgui(profFrame).hs.lbox <ButtonRelease-1> {
3567	set expgui(curhist) [$expgui(profFrame).hs.lbox curselection]
3568	DisplayProfile
3569	}
3570	bind $expgui(profFrame).hs.lbox <Button-3> {
3571	if $expgui(globalmode) {
3572	$expgui(profFrame).hs.lbox selection set 0 end
3573	set expgui(curhist) [$expgui(profFrame).hs.lbox curselection]
3574	DisplayProfile
3575	}
3576	}
3577
3578	# Create a large canvas area containing a frame for each phase in the data set.
3579	# The canvas and vertical scrollbar are inside a frame called f1
3580	pack [frame $expgui(profFrame).f1] -fill both -expand true
3581	grid [set expgui(ProfileBox) [canvas $expgui(profFrame).f1.profileBox \
3582	-scrollregion {0 0 5000 500} -width 500 -height 350 -bg lightgrey]] \
3583	-sticky news -row 0 -column 0
3584	grid [scrollbar $expgui(profFrame).f1.yscroll -orient vertical] \
3585	-sticky ns -row 0 -column 1
3586
3587	$expgui(ProfileBox) config -yscrollcommand "$expgui(profFrame).f1.yscroll set"
3588	$expgui(profFrame).f1.yscroll config -command { $expgui(ProfileBox) yview }
3589
3590	grid columnconfigure $expgui(profFrame).f1 1 -weight 1
3591	grid rowconfigure $expgui(profFrame).f1 0 -weight 1
3592	frame $expgui(ProfileBox).f -bd 0
3593	$expgui(ProfileBox) create window 0 0 -anchor nw -window $expgui(ProfileBox).f
3594
3595	# insert the histograms & resize in case the pane needs more space
3596	sethistlist
3597	ResizeNotebook
3598	# ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ END OF PROFILE PANE CODE ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^
3599	}
3600
3601	##############################################################################
3602	# 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
3603	array set printopts {
3604	0 "Print the reciprocal metric tensor changes"
3605	1 "Print the correlation matrix"
3606	2 "Print the Least-Squares matrices and vectors"
3607	4 "Print the linear constraint matrices"
3608	5 "Print the applied shifts and shift factors"
3609	6 "Print the reciprocal metric tensor Var-Covar terms"
3610	7 "Print all parameters for each cycle"
3611	8 "Print summary shift/esd data after last cycle"
3612	9 "Print zero/unit pole figure constraint terms"
3613	}
3614	pack [frame $expgui(lsFrame).hs -class HistList] \
3615	-side left -expand y -fill both
3616	MakeHistBox $expgui(lsFrame).hs
3617	bind $expgui(lsFrame).hs.lbox <ButtonRelease-1> {
3618	set expgui(curhist) [$expgui(lsFrame).hs.lbox curselection]
3619	SetupExtractHist
3620	}
3621	bind $expgui(lsFrame).hs.lbox <Button-3> {
3622	if $expgui(globalmode) {
3623	$expgui(lsFrame).hs.lbox selection set 0 end
3624	set expgui(curhist) [$expgui(lsFrame).hs.lbox curselection]
3625	SetupExtractHist
3626	}
3627	}
3628
3629	pack [frame $expgui(lsFrame).f1] -fill both -expand true
3630	set row 0
3631	grid [label $expgui(lsFrame).f1.his1 -pady 6 -text "Last History:"] -row $row -column 0
3632	grid [label $expgui(lsFrame).f1.his2 -relief raised -bd 2 -pady 6 \
3633	-textvariable expgui(last_History)] \
3634	-row $row -column 1 -columnspan 5 -sticky w
3635	incr row
3636	grid [label $expgui(lsFrame).f1.tit1 -pady 6 -text "Title:"] -row $row -column 0
3637	grid [entry $expgui(lsFrame).f1.tit2 \
3638	-textvariable entryvar(title) -width 48] \
3639	-row $row -column 1 -columnspan 5 -sticky w
3640	set entrycmd(title) "expinfo title"
3641
3642	incr row
3643	grid rowconfigure $expgui(lsFrame).f1 $row -weight 1
3644	incr row
3645	grid [frame $expgui(lsFrame).f1.b -bd 4 -relief groove] \
3646	-row $row -column 0 -columnspan 2 -pady 3 -sticky s
3647	grid [label $expgui(lsFrame).f1.b.lcyc -text "Number of Cycles"] -row 0 -column 0
3648	grid [entry $expgui(lsFrame).f1.b.ecyc -width 3 \
3649	-textvariable entryvar(cycles)] -row 0 -column 1
3650	set entrybox(cycles) $expgui(lsFrame).f1.b.ecyc
3651
3652	grid [frame $expgui(lsFrame).f1.cv -bd 4 -relief groove] \
3653	-row $row -column 2 -sticky ew
3654	grid [label $expgui(lsFrame).f1.cv.l -text "Convgerence Criterion"] \
3655	-row 0 -column 0 -columnspan 2
3656	grid [label $expgui(lsFrame).f1.cv.v -textvariable expgui(convlbl)] -row 1 -column 0
3657	grid [scale $expgui(lsFrame).f1.cv.s -orient horizontal \
3658	-from -200 -to 200 -showvalue 0 -command SetConv -resolution 10 \
3659	-variable expgui(convg)] -row 1 -column 1
3660
3661	incr row
3662	grid [menubutton $expgui(lsFrame).f1.lprint -textvariable expgui(printopt) \
3663	-menu $expgui(lsFrame).f1.lprint.menu -bd 4 -relief raised \
3664	] -row $row -column 0 -columnspan 2
3665	menu $expgui(lsFrame).f1.lprint.menu
3666	foreach num [lsort [array names printopts]] {
3667	$expgui(lsFrame).f1.lprint.menu add checkbutton \
3668	-label "$printopts($num) ([expr int(pow(2,$num))])"\
3669	-variable entryvar(printopt$num)
3670	}
3671
3672	grid [frame $expgui(lsFrame).f1.marq -bd 4 -relief groove] \
3673	-row $row -column 2 -sticky ew
3674	grid [label $expgui(lsFrame).f1.marq.l -text "Marquardt Damping"] \
3675	-row 0 -column 0 -columnspan 2
3676	grid [label $expgui(lsFrame).f1.marq.v -textvariable expgui(marq)] \
3677	-row 1 -column 0
3678	grid [scale $expgui(lsFrame).f1.marq.s -orient horizontal \
3679	-from 1.0 -to 9.99 -showvalue 0 -command SetMarq -resolution 0.01 \
3680	-variable expgui(marq)] -row 1 -column 1
3681
3682	incr row
3683	grid rowconfigure $expgui(lsFrame).f1 $row -weight 1
3684
3685	incr row
3686	if {$expgui(haveBW)} {
3687	grid [TitleFrame $expgui(lsFrame).f1.a -bd 4 -relief groove \
3688	-text "Reflection Intensity Extraction" \
3689	] -row $row -column 0 -columnspan 6
3690	set expgui(FobsExtractFrame) [$expgui(lsFrame).f1.a getframe]
3691	} else {
3692	grid [frame $expgui(lsFrame).f1.a -bd 4 -relief groove \
3693	] -row $row -column 0 -columnspan 6
3694	set expgui(FobsExtractFrame) $expgui(lsFrame).f1.a
3695	}
3696
3697	grid [frame $expgui(FobsExtractFrame).c -bd 4 -relief groove] \
3698	-row 0 -column 8 -columnspan 3 -sticky ens
3699	grid [label $expgui(FobsExtractFrame).c.fol -text "Extract Fobs"] \
3700	-row 0 -column 2
3701	grid [checkbutton $expgui(FobsExtractFrame).c.foc \
3702	-variable entryvar(fobsextract)] -row 0 -column 3
3703
3704	grid [frame $expgui(FobsExtractFrame).d -bd 4 -relief groove] \
3705	-row 0 -column 3 -columnspan 5 -sticky ens
3706	grid [label $expgui(FobsExtractFrame).d.fol -text "LeBail damping"] \
3707	-row 0 -column 2
3708	tk_optionMenu $expgui(FobsExtractFrame).d.d entryvar(LBdamp) \
3709	0 1 2 3 4 5 6 7 8 9
3710	grid $expgui(FobsExtractFrame).d.d -row 0 -column 3
3711	incr row
3712	grid rowconfigure $expgui(lsFrame).f1 $row -weight 1
3713
3714
3715
3716	foreach num {1 2 3 4 5 6 7 8 9} {
3717	grid [label $expgui(FobsExtractFrame).l$num -text $num] -row 1 -column $num
3718	grid [radiobutton $expgui(FobsExtractFrame).cc$num \
3719	-command "HistExtractSet $num" \
3720	-variable expgui(Fextract$num) -value 0] \
3721	-row 2 -column $num
3722	grid [radiobutton $expgui(FobsExtractFrame).ca$num \
3723	-command "HistExtractSet $num" \
3724	-variable expgui(Fextract$num) -value 1] \
3725	-row 3 -column $num
3726	grid [radiobutton $expgui(FobsExtractFrame).cb$num \
3727	-command "HistExtractSet $num" \
3728	-variable expgui(Fextract$num) -value 2] \
3729	-row 4 -column $num
3730	}
3731	set expgui(ExtractSettingsRadiobuttons) $expgui(FobsExtractFrame).cc
3732	lappend expgui(ExtractSettingsRadiobuttons) $expgui(FobsExtractFrame).ca
3733	lappend expgui(ExtractSettingsRadiobuttons) $expgui(FobsExtractFrame).cb
3734
3735	grid [label $expgui(FobsExtractFrame).t \
3736	-text "Extraction\nMethod" -anchor c] \
3737	-column 0 -row 0 -sticky n
3738	grid [label $expgui(FobsExtractFrame).t0 -text "(Phase #)" -anchor c] \
3739	-column 10 -row 1 -sticky w
3740	grid [label $expgui(FobsExtractFrame).t1 -text "Rietveld" -anchor c] -column 0 -row 2
3741	grid [label $expgui(FobsExtractFrame).t2 -text "F(calc) Weighted" -anchor c] -column 0 -row 3
3742	grid [label $expgui(FobsExtractFrame).t3 -text "Equally Weighted" -anchor c] -column 0 -row 4
3743	grid [label $expgui(FobsExtractFrame).t2a -text "(Model biased)" -anchor c] -column 10 -row 3
3744	grid [label $expgui(FobsExtractFrame).t3a -text "(Le Bail method)" -anchor c] -column 10 -row 4
3745
3746	proc InitLSvars {} {
3747	global expgui
3748	set expgui(convg) [set expgui(convinit) [expinfo convg]]
3749	set expgui(convlbl) [format %5.2f [expr pow(10,$expgui(convg)/100.)]]
3750	set expgui(marq) [set expgui(marqinit) [expinfo marq]]
3751	}
3752	proc SetConv {x} {
3753	global expgui
3754	if {$x != $expgui(convinit) && $expgui(changed) <= 0} {
3755	incr expgui(changed)
3756	}
3757	if {$expgui(changed)} {expinfo convg set $x}
3758	set expgui(convlbl) [format %5.2f [expr {pow(10,$x/100.)}]]
3759	}
3760	proc SetMarq {x} {
3761	global expgui
3762	if {$x != $expgui(marqinit) && $expgui(changed) <= 0} {
3763	incr expgui(changed)
3764	}
3765	if {$expgui(changed)} {expinfo marq set $x}
3766	}
3767	# ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ END OF LS PANE CODE ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^
3768	#-------------------------------------------------------------------------
3769	#-------------------------------------------------------------------------
3770	#vvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvv THE MENU BAR vvvvvvvvvvvvvvvvvvvvvv
3771
3772	#---- file menu button
3773	menubutton $expgui(fm).file -text File -menu $expgui(fm).file.menu
3774	menu $expgui(fm).file.menu
3775	if $expgui(debug) {
3776	$expgui(fm).file.menu add command -label "Reset" -command "reset"
3777	}
3778	if {$expgui(shell)} {
3779	$expgui(fm).file.menu add command -label "Open" -command readnewexp
3780	$expgui(fm).file.menu add command -label "expnam" -command readnewexp
3781	}
3782	$expgui(fm).file.menu add command -label "Save" -underline 0 \
3783	-command savearchiveexp
3784	foreach c {s S} {bind . <Alt-$c> [list savearchiveexp]}
3785	$expgui(fm).file.menu add command -label "Save As" \
3786	-command "SaveAsFile"
3787	$expgui(fm).file.menu add command -label "Reread .EXP file" \
3788	-command {rereadexp $expgui(expfile)}
3789
3790	#---- help menu button
3791	menubutton $expgui(fm).help -text Help -menu $expgui(fm).help.menu
3792	menu $expgui(fm).help.menu
3793	$expgui(fm).help.menu add command -command showhelp -underline 0 \
3794	-label "Help Summary"
3795	$expgui(fm).help.menu add command -command MakeWWWHelp \
3796	-label "Help on current pane"
3797	$expgui(fm).help.menu add command -command "MakeWWWHelp menu" \
3798	-label "Help on menu"
3799	foreach c {h H} {bind . <Alt-$c> [list showhelp]}
3800	# define help actions
3801	bind . <Key-F1> MakeWWWHelp
3802	$expgui(fm).help.menu add command -label "About..." -command About
3803	$expgui(fm).help.menu add command -label "Cite..." -command Cite
3804
3805	#---- options menu button
3806	menubutton $expgui(fm).option -text Options \
3807	-menu $expgui(fm).option.menu
3808	menu $expgui(fm).option.menu
3809
3810	if {$expgui(shell)} {
3811	$expgui(fm).option.menu add checkbutton -label "Archive EXP" \
3812	-variable expgui(archive)
3813	$expgui(fm).option.menu add checkbutton -label "Use DISAGL window" \
3814	-variable expgui(disaglSeparateBox)
3815	$expgui(fm).option.menu add checkbutton -label "Autoload EXP" \
3816	-variable expgui(autoexpload)
3817	$expgui(fm).option.menu add checkbutton -label "Iconify during GSAS" \
3818	-variable expgui(autoiconify)
3819	}
3820	$expgui(fm).option.menu add cascade -menu $expgui(fm).option.menu.asort \
3821	-label "Sort atoms by"
3822
3823	set expgui(asorttype) number
3824	menu $expgui(fm).option.menu.asort
3825	foreach opt {number type mult x y z occupancy} {
3826	$expgui(fm).option.menu.asort add radiobutton -command {DisplayAllAtoms $expgui(curPhase)}\
3827	-label $opt -value $opt -variable expgui(asorttype)
3828	}
3829
3830	$expgui(fm).option.menu add cascade -menu $expgui(fm).option.menu.hsort \
3831	-label "Sort histograms by"
3832
3833	set expgui(hsorttype) number
3834	menu $expgui(fm).option.menu.hsort
3835	$expgui(fm).option.menu.hsort add radiobutton -command sethistlist \
3836	-label number -value number -variable expgui(hsorttype)
3837	$expgui(fm).option.menu.hsort add radiobutton -command sethistlist \
3838	-label "Histogram type" -value type -variable expgui(hsorttype)
3839	$expgui(fm).option.menu.hsort add radiobutton -command sethistlist \
3840	-label "Bank #" -value bank -variable expgui(hsorttype)
3841	$expgui(fm).option.menu.hsort add radiobutton -command sethistlist \
3842	-label "Angle/Wavelength" -value angle -variable expgui(hsorttype)
3843
3844	#---- Global mode menu button
3845	$expgui(fm).option.menu add cascade -menu $expgui(fm).option.menu.editmode \
3846	-label "Multiple hist. selection"
3847	menu $expgui(fm).option.menu.editmode
3848	$expgui(fm).option.menu.editmode add radiobutton -label "Off" \
3849	-variable expgui(globalmode) -value 0 \
3850	-command sethistlist
3851	$expgui(fm).option.menu.editmode add radiobutton -label "All" \
3852	-variable expgui(globalmode) -value 6 \
3853	-command sethistlist
3854	$expgui(fm).option.menu.editmode add radiobutton -label "TOF" \
3855	-variable expgui(globalmode) -value 1 \
3856	-command sethistlist
3857	$expgui(fm).option.menu.editmode add radiobutton -label "CW Neutron" \
3858	-variable expgui(globalmode) -value 2 \
3859	-command sethistlist
3860	$expgui(fm).option.menu.editmode add radiobutton -label "Alpha12 Xray" \
3861	-variable expgui(globalmode) -value 3 \
3862	-command sethistlist
3863	$expgui(fm).option.menu.editmode add radiobutton -label "Monochromatic Xray" \
3864	-variable expgui(globalmode) -value 4 \
3865	-command sethistlist
3866	$expgui(fm).option.menu.editmode add radiobutton -label "Energy Disp Xray" \
3867	-variable expgui(globalmode) -value 5 \
3868	-command sethistlist
3869	$expgui(fm).option.menu.editmode add separator
3870	$expgui(fm).option.menu.editmode add checkbutton \
3871	-label "Group phases together" \
3872	-variable expgui(globalphasemode) \
3873	-command sethistlist
3874
3875	set expgui(globalmode) 0
3876	set expgui(globalphasemode) 1
3877
3878	if {$tcl_platform(platform) == "unix"} {
3879	$expgui(fm).option.menu add checkbutton -label "Override backspace" \
3880	-variable env(GSASBACKSPACE)
3881	}
3882
3883	$expgui(fm).option.menu add cascade -menu $expgui(fm).option.menu.font \
3884	-label "Screen font"
3885	menu $expgui(fm).option.menu.font
3886	foreach f {10 11 12 13 14 16 18 20 22} {
3887	$expgui(fm).option.menu.font add radiobutton \
3888	-command {SetTkDefaultOptions $expgui(font); ResizeFont .; ResizeNotebook} \
3889	-label $f -value $f -variable expgui(font) -font "Helvetica -$f"
3890	}
3891
3892	$expgui(fm).option.menu add checkbutton -label "Show EXPTOOL output" \
3893	-variable expgui(showexptool)
3894	$expgui(fm).option.menu add command -label "Save Options" \
3895	-command "SaveOptions"
3896
3897	pack $expgui(fm).file $expgui(fm).option -side left -in $expgui(fm)
3898
3899	if {$expgui(shell)} {
3900	foreach menu $expgui(menunames) {
3901	set m [string tolower $menu]
3902	pack [menubutton $expgui(fm).$m -text $menu \
3903	-menu $expgui(fm).$m.menu] -side left
3904	menu $expgui(fm).$m.menu
3905	}
3906	}
3907	pack $expgui(fm).help -side right -in $expgui(fm)
3908
3909	if {$expgui(shell)} {
3910	# add an export command to the last menu that gets filled in later
3911	$expgui(fm).$m.menu add cascade -label "Coord Export" \
3912	-menu $expgui(fm).$m.menu.coordexp
3913	menu $expgui(fm).$m.menu.coordexp \
3914	-postcommand "BuildCoordExpMenu $expgui(fm).$m.menu.coordexp"
3915	$expgui(fm).$m.menu.coordexp add command -label "Building menu" \
3916	-state disabled
3917	$expgui(fm).$m.menu.coordexp add command -label "Please wait..." \
3918	-state disabled
3919
3920	# add the commands in expgui_menulist
3921	foreach menu [array names expgui_menulist ] {
3922	foreach cmd $expgui_menulist($menu) {
3923	set action {}
3924	set opt {}
3925	catch {set action [lindex $expgui_cmdlist($cmd) 0]}
3926	catch {set opt [lindex $expgui_cmdlist($cmd) 2]}
3927	if {$expgui(debug) && $action == ""} {puts "blank command for $cmd"}
3928	if {$action != "" && $action != "-"} {
3929	eval $expgui(fm).$menu.menu add command \
3930	-label $cmd $opt -command [list [subst $action]]
3931	if {[lindex $opt 0] == "-underline"} {
3932	catch {
3933	set num [lindex $opt 1]
3934	set key [string range $cmd $num $num]
3935	bind . <Alt-[string tolower $key]> [subst $action]
3936	bind . <Alt-[string toupper $key]> [subst $action]
3937	}
3938	}
3939	}
3940	}
3941	}
3942	}
3943	# setup command help
3944	foreach cmd [array names expgui_cmdlist] {
3945	set help {}
3946	catch {set help [lindex $expgui_cmdlist($cmd) 1]}
3947	if {$help == ""} {
3948	if {$expgui(debug)} {puts "no help for $cmd"}
3949	} else {
3950	# remove
3951	regsub -all \x09 $help " " help
3952	# preserve blank lines
3953	regsub -all \x0A\x0A $help "AAA1234567890AAA" help
3954	regsub -all \x0A $help " " help
3955	regsub -all "AAA1234567890AAA" $help \x0A\x0A help
3956	regsub -all " +" $help " " help
3957	set expgui_helplist($cmd) [string trim $help]
3958	}
3959	}
3960	if {$expgui(shell)} {
3961	# set up button bar
3962	foreach cmd $expgui(buttonlist) {
3963	set action {}
3964	catch {set action [lindex $expgui_cmdlist($cmd) 0]}
3965	if {$expgui(debug) && $action == ""} {puts "blank command for $cmd"}
3966	if {$action != ""} {
3967	pack [eval button .bar.$cmd -bg beige -activebackground yellow \
3968	-padx 2m -pady 0 \
3969	-text $cmd -command [list [subst $action]]] -side left
3970	}
3971	}
3972	}
3973
3974	$expgui(fm).file.menu add command -label "Exit" -underline 1 -command catchQuit
3975	foreach c {X x} {bind . <Alt-$c> [list catchQuit]}
3976	#^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ END OF MENU DEFINITION ^^^^^^^^^^^^^^^^^^^
3977
3978	# make the phase pane -- this must be done before setphases
3979	# can be called (in loadexp)
3980	MakePhasePane
3981	# and the rest of the windows w/o BWidget
3982	if {!$expgui(haveBW)} {
3983	MakeHistPane
3984	MakeScalingPane
3985	MakeProfilePane
3986	}
3987
3988	# handle indirect exits
3989	wm protocol . WM_DELETE_WINDOW catchQuit
3990	bind . <Control-c> catchQuit
3991
3992	set expgui(pagenow) ""
3993	set expgui(curhist) {}
3994	set expgui(selectedatomlist) {}
3995
3996	loadexp $expgui(expfile)
3997
3998	# reset the phase selection
3999	set expgui(curPhase) {}
4000	# select the first histogram in the list by default (if there are any)
4001	if {[llength $expmap(histlistboxcontents)] > 0} {
4002	set expgui(curhist) 0
4003	} else {
4004	set expgui(curhist) {}
4005	}
4006
4007	# execute any local commands for final initialization
4008	eval $expgui(initstring)
4009
4010	# resize the notebook to fit all the tabs and the largest page
4011	ResizeNotebook
4012
4013	RaisePage lsFrame
4014	if {[CountHistory] > 100} {
4015	DeleteHistoryRecords "This .EXP file has [CountHistory] history records\nErasing most will speed EXPGUI"
4016	}

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