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source: trunk/expgui @ 449

Last change on this file since 449 was 449, checked in by toby, 14 years ago
# on 2001/09/25 23:30:11, toby did: Add citations, as suggested by Lachlan Add Set Histogram flag button
Property rcs:author set to `toby` Property rcs:date set to `2001/09/25 23:30:11` Property rcs:lines set to `+36 -17` Property rcs:rev set to `1.47` Property rcs:state set to `Exp` Property svn:keywords set to `Author Date Revision Id`
File size: 127.7 KB

Line
1	#!/usr/local/bin/wish
2	# $Id: expgui 449 2009-12-04 23:06:21Z toby $
3	set expgui(Revision) {$Revision: 449 $ $Date: 2009-12-04 23:06:21 +0000 (Fri, 04 Dec 2009) $}
4
5	# to do:
6	#
7	# need to change heading and button label depending on where getExpFileName
8	# is called from?
9	#
10	# global background editing & profile work differently: should both
11	# start out blank with a "load from option"?
12	#
13	# idea:
14	# a scroll list for all histogram refinement flags ; click on takes you to the
15	# appropriate menu.
16	#
17	# idea:
18	# change cell parameters to labels and have a edit cell button
19	# that enforces metric symmetry
20	#
21	# to allow "global" access on phase page
22	# change buttons from radio to multiple
23	# -- or display all 9 cell flag/damps and all atoms
24	# make editMultipleRecords work with multiple phases, also cell flag/damp
25	# blank cell entries
26	# add phase to atom number in listing
27	# DisplayAllAtoms needs to loop over phases: expgui(curPhase)
28	#
29	# idea: load more than one bank from a multi-bank .RAW file
30	#
31	if {$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	#---------------------------------------------------------------------------
139	# override options with locally defined values
140	if [file exists [file join $expgui(scriptdir) localconfig]] {
141	source [file join $expgui(scriptdir) localconfig]
142	}
143	if [file exists [file join ~ .gsas_config]] {
144	source [file join ~ .gsas_config]
145	}
146	SetTkDefaultOptions $expgui(font)
147	#---------------------------------------------------------------------------
148	# platform-specific code
149	if {$tcl_platform(platform) == "windows" \
150	&& $tcl_platform(os) == "Windows 95"} {
151	if [catch {package require winexec}] {
152	MyMessageBox -parent . -title "WINEXEC Error" \
153	-message "Error -- Unable to load the WINEXEC package. This is needed in Win95 machines" \
154	-icon error -type Quit -default quit \
155	-helplink "expgui_Win_readme.html Winexec"
156	destroy .
157	}
158	}
159	if {$tcl_platform(platform) == "windows"} {
160	# check the path -- can DOS use it?
161	if {[string first {\\} $expgui(script) ] != -1} {
162	MyMessageBox -parent . -title "Invalid Path" \
163	-message {Error -- You cannot run EXPGUI/GSAS from a network drive unless it is mapped to a "drive" (like F:). Use "Map network drive" to access this directory} \
164	-icon error -type {"Limp Ahead"} -default "limp ahead" \
165	-helplink "expgui_Win_readme.html NetPath"
166	}
167	#
168	set expgui(exptool) [file join $expgui(gsasexe) exptool.exe]
169	} else {
170	set expgui(exptool) [file join $expgui(gsasexe) exptool]
171	if [catch {set env(GSASBACKSPACE)}] {set env(GSASBACKSPACE) 1}
172	}
173	# do we have a PGPLOT fonts file?
174	# if it is in the "wrong" place/name -- make it "right"
175	if {![file exists [file join $expgui(gsasdir) pgl grfont.dat]] && \
176	[file exists [file join $expgui(gsasdir) fonts grfont.dat]]} {
177	catch {file mkdir [file join $expgui(gsasdir) pgl]}
178	file copy [file join $expgui(gsasdir) fonts grfont.dat] \
179	[file join $expgui(gsasdir) pgl grfont.dat]
180	}
181	# do we have a PGPLOT fonts file?
182	if {![file exists [file join $expgui(gsasdir) pgl grfont.dat]] && \
183	[file exists [file join $expgui(gsasdir) fonts pgfont.dat]]} {
184	catch {file mkdir [file join $expgui(gsasdir) pgl]}
185	file copy [file join $expgui(gsasdir) fonts pgfont.dat] \
186	[file join $expgui(gsasdir) pgl grfont.dat]
187	}
188	# do we have a PGPLOT fonts file?
189	if {![file exists [file join $expgui(gsasdir) pgl grfont.dat]] && \
190	[file exists [file join $expgui(gsasdir) pgl pgfont.dat]]} {
191	file copy [file join $expgui(gsasdir) pgl pgfont.dat] \
192	[file join $expgui(gsasdir) pgl grfont.dat]
193	}
194	if ![file exists [file join $expgui(gsasdir) pgl grfont.dat]] {
195	MyMessageBox -parent . -title "PGPLOT Error" \
196	-message "Warning -- Unable to find file GRFONT.DAT in [file join $expgui(gsasdir) pgl]. GSAS graphics will not work. Is GSAS correctly installed?" \
197	-icon warning -type {"Limp Ahead"} -default "Limp Ahead" \
198	-helplink "expguierr.html NoPGPLOT"
199	}
200	#---------------------------------------------------------------------------
201	if {$expgui(expfile) != ""} {
202	if ![file exists $expgui(expfile)] {
203	update
204	set ans [
205	MyMessageBox -parent . -title "File Open Error" \
206	-message "File [file tail $expgui(expfile)] does not exist in [file dirname $expgui(expfile)]. OK to create?" \
207	-icon question -type {"Select other" "Create"} -default "select other" \
208	-helplink "expguierr.html OpenErr"
209	]
210	if {[string tolower $ans] != "create"} {set expgui(expfile) {}}
211	}
212	}
213	if {$expgui(expfile) == ""} {
214	# center the parent window because the getExpFileName window
215	# will be centered above it.
216	wm withdraw .
217	set x [expr [winfo screenwidth .]/2 - [winfo reqwidth .]/2 ]
218	set y [expr [winfo screenheight .]/2 - [winfo reqheight .]/2]
219	wm geom . +$x+$y
220	wm deiconify .
221	# windows needed this update before when using tk_getOpenFile.
222	# I am not sure it is still needed.
223	update
224	#
225	set expgui(expfile) [getExpFileName old]
226	}
227	if {$expgui(expfile) == ""} exit
228	# you've been warned this .EXP does not exist!
229	if ![file exists $expgui(expfile)] {
230	# create an "empty" exp file
231	createexp $expgui(expfile) \
232	[getstring "title for experiment $expgui(expfile)" 60 0]
233	}
234	catch {cd [string trim [file dirname $expgui(expfile)]]}
235
236	#
237	# >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
238	# <<<<<<<<<< BEGINNING OF MAIN: GLOBAL AREA FOR DATA EXTRACTION >>>>>>>>>>>
239	# >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
240	# load exp file and set up dialogs
241	proc loadexp {expfile} {
242	global expgui expmap entryvar entrycmd tcl_platform
243	# is this a compressed archive file?
244	if {[string match {*.EXP.[0-9][0-9][0-9].gz} $expfile] && \
245	$tcl_platform(platform) == "unix"} {
246	regexp {.*.EXP} $expfile rootname
247	if {[auto_execok gunzip] == ""} {
248	# tno gunzip -- bail out
249	MyMessageBox -parent . -title "Cannot Load Archived File" \
250	-message "Unable to find the gunzip program in your path. Loading this archived version of [file tail $rootname] requires the gzip program. Load gunzip or fix your path and then restart EXPGUI" \
251	-icon error
252	return
253	}
254	set ans [MyMessageBox -parent . -title "Load Archived File" \
255	-message "Loading archived version of [file tail $rootname]. Do you want to overwrite $rootname or save the archived version under a new name?" \
256	-icon question -type "{Use New Name} Overwrite"\
257	-default {Use New Name} \
258	-helplink "expguierr.html LoadArchived"
259	]
260	set fmt [expload $expfile]
261	if {$fmt < 0} {
262	# read error
263	return
264	}
265	set expgui(changed) 1
266	set expfile $rootname
267	if {$ans == "use new name"} {
268	SaveAsFile
269	set expfile $expgui(expfile)
270	}
271	# is this an uncompressed archive file?
272	} elseif {[string match {*.EXP.[0-9][0-9][0-9]} $expfile] && \
273	$tcl_platform(platform) == "unix"} {
274	regexp {.*.EXP} $expfile rootname
275	set ans [MyMessageBox -parent . -title "Load Archived File" \
276	-message "Loading archived version of [file tail $rootname]. Do you want to overwrite $rootname or save the archived version under a new name?" \
277	-icon question -type "{Use New Name} Overwrite"\
278	-default {Use New Name} \
279	-helplink "expguierr.html LoadArchived"
280	]
281	set fmt [expload $expfile]
282	if {$fmt < 0} {
283	# read error
284	return
285	}
286	set expgui(changed) 1
287	set expfile $rootname
288	if {$ans == "use new name"} {
289	SaveAsFile
290	set expfile $expgui(expfile)
291	}
292	} else {
293	set exploadtime [time {set fmt [expload $expfile]}]
294	if $expgui(debug) {puts "expload $exploadtime"}
295	# if the file was not in the correct format, force a rewrite before use
296	if {$fmt < 0} {
297	# read error
298	return
299	} elseif {$fmt == 1} {
300	set expgui(changed) 0
301	} else {
302	set expgui(changed) 1
303	}
304	}
305	# force exp files to be upper case, force save if name changes
306	set filetail [file tail $expfile]
307	set filetailcaps [string toupper $filetail]
308	if {$tcl_platform(platform) == "unix" && $filetail != $filetailcaps} {
309	set expgui(changed) 1
310	}
311	if {[file dirname $expfile] == "."} {
312	set expgui(expfile) $filetailcaps
313	} else {
314	set expgui(expfile) [file join \
315	[file dirname $expfile] $filetailcaps]
316	}
317
318	mapexp
319	set expgui(expModifiedLast) 0
320	catch {
321	set expgui(expModifiedLast) [file mtime $expgui(expfile)]
322	}
323	set expgui(last_History) [string range [string trim [lindex [exphistory last] 1]] 0 50 ]
324	# set the window/icon title
325	wm title . "EXPGUI $expfile"
326	set expgui(titleunchanged) 1
327	wm iconname . [file tail $expfile]
328
329	# set the number of phases on the phase page
330	setphases
331
332	# disable the "global options" that don't make sense based on
333	# which histograms present
334	foreach num {1 2 3 4 5} {
335	set flag($num) 0
336	}
337	# save a list of the allowed modes, too
338	set expgui(AllowedHistSelectModes) {0 6}
339	foreach h $expmap(powderlist) {
340	if {[string range $expmap(htype_$h) 2 2] == "T"} {set flag(1) 1}
341	if {[string range $expmap(htype_$h) 1 2] == "NC"} {set flag(2) 1}
342	if {[string range $expmap(htype_$h) 1 2] == "XC" && \
343	[histinfo $h lam2] != 0.0} {set flag(3) 1}
344	if {[string range $expmap(htype_$h) 1 2] == "XC" && \
345	[histinfo $h lam2] == 0.0} {set flag(4) 1}
346	if {[string range $expmap(htype_$h) 1 2] == "XE"} {set flag(5) 1}
347	}
348	foreach num {1 2 3 4 5} \
349	lbl {TOF "CW Neutron" "Alpha12 Xray" "Monochromatic Xray" \
350	"Energy Disp Xray"} {
351	if $flag($num) {
352	$expgui(fm).option.menu.editmode entryconfigure $lbl -state normal
353	lappend expgui(AllowedHistSelectModes) $num
354	} else {
355	$expgui(fm).option.menu.editmode entryconfigure $lbl -state disabled
356	}
357	}
358	# disable traces on entryvar until we are ready
359	set entrycmd(trace) 0
360	trace vdelete entryvar w entvartrace
361
362	# propogate changes on the least squares page
363	set entryvar(cycles) [expinfo cycles]
364	set entrycmd(cycles) "expinfo cycles"
365	# set expgui(globalmode) 0
366	set expgui(printopt) "Print Options ([expinfo print])"
367	set entryvar(title) [expinfo title]
368	global printopts
369	foreach num [array names printopts] {
370	set entrycmd(printopt$num) "printsetting $num"
371	set entryvar(printopt$num) [printsetting $num]
372	}
373	# enable traces on entryvar
374	set entrycmd(trace) 1
375	trace variable entryvar w entvartrace
376
377	# set fo extraction on LS page
378	SetupExtractHist
379	# set convergence criterion
380	InitLSvars
381
382	# update the histogram list & update the page
383	sethistlist
384
385	# start checking for external changes
386	afterawhile
387	}
388
389	# called to reread the .EXP file
390	proc rereadexp {expfile} {
391	global expgui
392	if $expgui(changed) {
393	set decision [tk_dialog .instrSaveData {Save .EXP changes} \
394	{You have made changes to the Experiment. Rereading will cause the changes to be lost. Select an option:} \
395	{} 0 "Save and reread" "Reread without Save" "Cancel reread command"]
396	switch $decision {
397	0 { savearchiveexp }
398	1 { }
399	2 { return }
400	}
401	}
402	loadexp $expgui(expfile)
403	}
404
405	proc SaveAsFile {} {
406	global expgui
407	set newexpfile [getExpFileName new]
408	if {$newexpfile == ""} return
409	expwrite $newexpfile
410	set expgui(expfile) $newexpfile
411	catch {cd [string trim [file dirname $expgui(expfile)]]}
412	set expgui(changed) 0
413	set expgui(expModifiedLast) [file mtime $expgui(expfile)]
414	set expgui(last_History) [string range [string trim [lindex [exphistory last] 1]] 0 50 ]
415	# set the window/icon title
416	wm title . $expgui(expfile)
417	set expgui(titleunchanged) 1
418	wm iconname . [file tail $expgui(expfile)]
419	# set convergence criterion
420	InitLSvars
421	}
422
423	# called to read a different .EXP file
424	proc readnewexp {} {
425	global expgui expmap
426	if $expgui(changed) {
427	set decision [tk_dialog .instrSaveData {Save .EXP changes} \
428	{You have made changes to the Experiment. Reading a different file will cause the changes to be lost. Select an option:} \
429	{} 0 "Save and read" "Read without Save" "Cancel read command"]
430	switch $decision {
431	0 { savearchiveexp }
432	1 { }
433	2 { return }
434	}
435	}
436	set newexpfile [getExpFileName old]
437	if {$newexpfile == ""} return
438
439	# switch to the 1st page
440	RaisePage lsFrame
441
442	if ![file exists $newexpfile] {
443	# you've been warned this .EXP does not exist!
444	# create an "empty" exp file
445	createexp $newexpfile \
446	[getstring "title for experiment $newexpfile" 60 0]
447	}
448	set expgui(expfile) $newexpfile
449	catch {cd [string trim [file dirname $expgui(expfile)]]}
450	set expgui(globalmode) 0
451	loadexp $expgui(expfile)
452
453	# select the 1st phase
454	SelectOnePhase [lindex $expmap(phaselist) 0]
455	# select the first histogram in the list by default (if there are any)
456	if {[llength $expmap(histlistboxcontents)] > 0} {
457	set expgui(curhist) 0
458	} else {
459	set expgui(curhist) {}
460	}
461	if {[CountHistory] > 100} {
462	DeleteHistoryRecords "This .EXP file has [CountHistory] history records\nErasing most will speed EXPGUI"
463	}
464	}
465
466	#------------- set up data read/write layer ----------------------
467	# trace routine on entryvar
468	proc entvartrace {array elem action} {
469	global expgui entrycmd entryvar entrybox
470	if !$entrycmd(trace) return
471
472	catch {
473	if {$entrycmd($elem) == ""} return
474	incr expgui(changed)
475	if $expgui(debug) {puts "$entrycmd($elem) set $entryvar($elem) "}
476	if {$entrycmd($elem) == ""} return
477	if [catch {
478	set result [eval $entrycmd($elem) set [list $entryvar($elem)]]
479	if {!$result} {
480	if $expgui(debug) {puts "error with $entrycmd($elem)"}
481	catch {$entrybox($elem) config -fg red}
482	} else {
483	catch {$entrybox($elem) config -fg black}
484	}
485	if {[lindex $entrycmd($elem) 0] == "atominfo"} {
486	after idle {DisplayAllAtoms noreset}
487	}
488	} errmsg] {error $errmsg}
489	}
490	}
491
492	# disable traces on entryvar until we are ready
493	set entrycmd(trace) 0
494	trace variable entryvar w entvartrace
495
496	#
497	#
498	#
499	##############################################################################
500	##### #####################################################
501	##### PROCEDURES SECTION #####################################################
502	##### #####################################################
503	##############################################################################
504
505	# save some of the global options in ~/.gsas_config
506	proc SaveOptions {} {
507	global expgui env tcl_platform
508	set fp [open [file join ~ .gsas_config] a]
509	foreach item {archive asorttype hsorttype filesort disaglSeparateBox font autoexpload autoiconify} {
510	puts $fp "set expgui($item) $expgui($item)"
511	}
512	if {$tcl_platform(platform) != "windows"} {
513	puts $fp "set env(GSASBACKSPACE) $env(GSASBACKSPACE)"
514	}
515	close $fp
516	}
517
518	proc About { } {
519	global expgui expmap
520	tk_dialog .about {About...} \
521	"EXPGUI\n\
522	Jonathan Wasserman and Brian Toby\n\
523	NIST Center for Neutron Research\n\n\
524	2000, Not subject to copyright\n\n\
525	Revision [lindex $expgui(Revision) 1] (readexp.tcl [lindex $expmap(Revision) 1])\n\n\
526	Cite: B. H. Toby, EXPGUI, a graphical\n\
527	user interface for GSAS, J. Appl. Cryst.\n\
528	34, 210-21 (2001).
529	\n\n\
530	Generalized Structure Analysis System\n(GSAS)\n\
531	A. C. Larson and\n R. B. Von Dreele,\n LANSCE, Los Alamos\n\n\
532	" \
533	info 0 OK
534	}
535	proc Cite { } {
536	global expgui expmap
537	tk_dialog .about {Citations...} \
538	"If you use EXPGUI, please cite\n\n\
539	B.H. Toby, EXPGUI, a graphical\n\
540	user interface for GSAS, J. Appl. Cryst.\n\
541	34, 210-21 (2001).\n\n\
542	as well as\n\n\
543	A.C. Larson and R.B. Von Dreele,\n\
544	\"General Structure Analysis System (GSAS)\",\n\
545	Los Alamos National Laboratory Report\n\
546	LAUR 86-748 (2000)." \
547	info 0 OK
548	}
549
550	# wait until idle
551	proc afterawhile {} {
552	# cancel any other instances of this loop
553	after cancel afterawhile
554	after cancel whenidle
555	after cancel whenidle
556	after idle whenidle
557	}
558
559	# This is called every 2 seconds to check for changes to the .EXP file
560	proc whenidle {} {
561	global expgui tcl_platform
562	if $expgui(titleunchanged) {
563	if {$expgui(changed) != 0} {
564	wm title . "$expgui(expfile) (modified)"
565	set expgui(titleunchanged) 0
566	}
567	}
568	if {$expgui(expModifiedLast) == 0} {
569	after 2000 afterawhile
570	return
571	}
572	if {[file mtime $expgui(expfile)] != $expgui(expModifiedLast)} {
573	# we are "locked". Note that whenidle loop will be restarted later
574	if {$tcl_platform(platform) == "windows" && [file exists expgui.lck]} {
575	return
576	}
577	set ans [ReloadExpMsg [file tail $expgui(expfile)] $expgui(changed)]
578
579	if {$ans == 0} {
580	loadexp $expgui(expfile)
581	} elseif {$ans == 1} {
582	# reset the time to the next version
583	set expgui(expModifiedLast) [file mtime $expgui(expfile)]
584	} elseif {$ans == 2} {
585	SaveAsFile
586	}
587	}
588	after 2000 afterawhile
589	}
590
591	# place a message about changes over the main window
592	proc ReloadExpMsg {file changes} {
593	global expgui tcl_platform
594	set msg "File $file has been modified by another program"
595	if {$changes == 1} {
596	append msg " and you have made a change to this version.\n"
597	} elseif {$changes > 0} {
598	append msg " and you have made $changes changes to this version.\n"
599	} else {
600	append msg ".\n"
601	}
602	append msg "Do you want to use the newer (modified) version or continue with the older (previous) version of the file?"
603
604	set w .ask
605	catch {destroy $w}
606	toplevel $w -class Dialog
607	wm title $w "Reload?"
608	wm iconname $w "Reload?"
609	wm protocol $w WM_DELETE_WINDOW { }
610	wm transient $w .
611	bind $w <Key-F1> "MakeWWWHelp expguierr.html Overwrite"
612	pack [button $w.help -text Help -bg yellow \
613	-command "MakeWWWHelp expguierr.html Overwrite"] \
614	-side top -anchor e
615	frame $w.bot
616	pack $w.bot -side bottom
617	frame $w.top -class FixedFont
618	pack $w.top -side top -fill both -expand 1
619	label $w.top.msg -justify left \
620	-wraplength 5i -font {Times 18} \
621	-text $msg
622	if {$tcl_platform(platform) == "windows"} {
623	$w.top.msg config -font {Times 14}
624	}
625	pack $w.top.msg -side right -expand 1 -fill both -padx 3m -pady 3m
626	pack [button $w.bot.1 -text "Load new" \
627	-default active -command "set expgui(dialogbutton) 0" \
628	] -side left -expand 1 -padx 3m -pady 2m
629	pack [button $w.bot.2 -text "Continue with old" \
630	-command "set expgui(dialogbutton) 1"] \
631	-side left -expand 1 -padx 3m -pady 2m
632	if {$changes > 0} {
633	pack [button $w.bot.3 -text "Save edited version" \
634	-command "set expgui(dialogbutton) 2"] \
635	-side left -expand 1 -padx 3m -pady 2m
636	}
637	# Create a binding for <Return> on the dialog
638	bind $w <Return> "tkButtonInvoke $w.bot.1"
639	wm withdraw $w
640	update idletasks
641
642	# for windows put the box in the upper left, for
643	# unix center it over the parent (in unix it appears later)
644	#if {$tcl_platform(platform) == "windows"} {
645	#wm geom $w +0+0
646	#} else {
647
648	# for now, always center the message over the main window
649	# center the new window in the middle of the parent
650	set x [expr [winfo x .] + [winfo width .]/2 - \
651	[winfo reqwidth $w]/2 - [winfo vrootx .]]
652	set y [expr [winfo y .] + [winfo height .]/2 - \
653	[winfo reqheight $w]/2 - [winfo vrooty .]]
654	wm geom $w +$x+$y
655	#}
656	wm deiconify $w
657
658	# Grab the focus
659	set oldFocus [focus]
660	set oldGrab [grab current $w]
661	if {[string compare $oldGrab ""]} {
662	set grabStatus [grab status $oldGrab]
663	}
664	grab $w
665	focus $w.bot.1
666	# for windows rearrange window stacking
667	# -- Removed since this will normally happen after the GSAS program
668	# has finished
669	#if {$tcl_platform(platform) == "windows"} {
670	#lower .
671	#raise $w .
672	#}
673	update idletasks
674
675	tkwait variable expgui(dialogbutton)
676	catch {focus $oldFocus}
677	destroy $w
678	if {[string compare $oldGrab ""]} {
679	if {![string compare $grabStatus "global"]} {
680	grab -global $oldGrab
681	} else {
682	grab $oldGrab
683	}
684	}
685	# for windows rearrange window stacking
686	#if {$tcl_platform(platform) == "windows"} {
687	#raise .
688	#}
689	return $expgui(dialogbutton)
690	}
691
692	# -------- called to confirm before exiting
693	proc catchQuit {} {
694	if {[confirmBeforeSave] == "Continue"} {
695	destroy .
696	}
697	}
698	# save the .EXP file before exiting?
699	proc confirmBeforeSave {} {
700	global expgui
701	if !$expgui(changed) {
702	return "Continue"
703	}
704	set decision [tk_dialog .instrSaveData {Save .EXP changes} \
705	{You have made changes to the Experiment, but the changes are not saved. Select an option:} \
706	{} 0 "Save and Exit" "Exit without Save" "Cancel exit command"]
707	switch $decision {
708	0 { savearchiveexp; return "Continue" }
709	1 { return "Continue" }
710	2 { return "Cancel" }
711	}
712	}
713
714	proc archiveexp {} {
715	global expgui tcl_platform
716	# is there a file to archive
717	if {![file exists $expgui(expfile)]} return
718	catch {
719	set expnam [file rootname $expgui(expfile)]
720	if {$tcl_platform(platform) == "windows"} {
721	set version -1
722	catch {source $expnam.version}
723	incr version
724	if ![file executable [file join $expgui(scriptdir) pkzip.exe]] {
725	# archive w/o pkzip
726	set file $expnam![format "%3.3d" $version].EXP
727	file copy -force $expnam.EXP $file
728	set fp [open $expnam.lst a]
729	puts $fp "\n--------------------------------------------------------------"
730	puts $fp "Archiving $expnam.EXP as $file"
731	puts $fp "--------------------------------------------------------------\n"
732	close $fp
733	} else {
734	# archive with PKZIP
735	# need to limit expnam to 8 characters
736	set sexp [string toupper [string range [file root [file tail $expnam] ] 0 7]]
737	# PKZIP can't handle long dir names either
738	cd [set dir [file dirname $expnam]]
739	set file $sexp.[format "%3.3d" $version]
740	file copy -force $expnam.EXP $file
741	exec [file join $expgui(scriptdir) pkzip.exe] -m $sexp $file > zip.out &
742	set fp [open $expnam.lst a]
743	puts $fp "\n--------------------------------------------------------------"
744	puts $fp "Archiving $expnam.EXP as $file in [file join $dir $sexp.ZIP]"
745	puts $fp "--------------------------------------------------------------\n"
746	close $fp
747	}
748	set fp [open $expnam.version w]
749	puts $fp "set version $version"
750	close $fp
751	} else {
752	set files [glob -nocomplain $expnam.EXP.*]
753	if {$files == ""} {
754	set file $expnam.EXP.000
755	} else {
756	set number {}
757	foreach file [lsort -decreasing $files] {
758	if [catch {
759	regexp {.\.EXP\.([0-9][0-9][0-9]).} $file junk number
760	regexp {0?0?([0-9]*)} $number junk number
761	incr number
762	}] {
763	continue
764	} else {
765	break
766	}
767	}
768	if {$number == ""} {set number 0}
769	set file $expnam.EXP.[format "%3.3d" $number]
770	}
771	file copy $expgui(expfile) $file
772	if [catch {exec gzip $file}] {
773	exec echo "\n----------------------------------------------" >> $expnam.LST
774	exec echo " Archiving $expnam.EXP as $file " >> $expnam.LST
775	exec echo "----------------------------------------------\n" >> $expnam.LST
776	} else {
777	exec echo "\n----------------------------------------------" >> $expnam.LST
778	exec echo " Archiving $expnam.EXP as $file.gz " >> $expnam.LST
779	exec echo "----------------------------------------------\n" >> $expnam.LST
780	}
781	}
782	} errmsg
783	if {$errmsg != ""} {
784	tk_dialog .warn Confirm "Error archiving the current .EXP file: $errmsg" warning 0 OK
785	}
786	}
787
788	# save and optionally archive the expfile
789	proc savearchiveexp {} {
790	global expgui expmap
791	if !$expgui(changed) return
792	if $expgui(archive) archiveexp
793	# add a history record
794	exphistory add " EXPGUI [lindex $expgui(Revision) 1] [lindex $expmap(Revision) 1] ($expgui(changed) changes) -- [clock format [clock seconds]]"
795	# now save the file
796	expwrite $expgui(expfile)
797	set expgui(changed) 0
798	set expgui(expModifiedLast) [file mtime $expgui(expfile)]
799	set expgui(last_History) [string range [string trim [lindex [exphistory last] 1]] 0 50 ]
800	wm title . $expgui(expfile)
801	set expgui(titleunchanged) 1
802	# set convergence criterion
803	InitLSvars
804	}
805
806	# setup buttons for each phase on the phase page
807	proc setphases {} {
808	global expgui expmap
809	eval destroy [winfo children $expgui(phaseFrame).top.ps]
810	pack [label $expgui(phaseFrame).top.ps.0 -text Phase:] -side left
811	foreach num $expmap(phaselist) type $expmap(phasetype) {
812	pack [button $expgui(phaseFrame).top.ps.$num -text $num \
813	-command "SelectOnePhase $num" -padx 1.5m] -side left
814	if {$type > 3} {
815	$expgui(phaseFrame).top.ps.$num config -state disabled
816	}
817	}
818	if {[file executable $expgui(exptool)] && \
819	[llength $expmap(phaselist)]} {
820	pack [button $expgui(phaseFrame).top.ps.10 \
821	-text "Replace" -command MakeReplacePhaseBox \
822	] -side left
823	}
824	}
825
826	# Procedure to respond to changes the phase.
827	# This loads the "phases" widgets with data corresponding to the selected phase.
828	proc SelectOnePhase {num} {
829	global entryvar entrycmd entrybox expmap expgui
830	set crsPhase {}
831	$expgui(atomxform) config -text "Xform Atoms" -state disabled
832	foreach n $expmap(phaselist) type $expmap(phasetype) {
833	if {$n == $num && $type <= 3} {
834	catch {$expgui(phaseFrame).top.ps.$num config -relief sunken}
835	set crsPhase $num
836	if {$type == 3} {
837	set expgui(phasetype) "Magnetic\nOnly"
838	} elseif {$type == 2} {
839	set expgui(phasetype) "Magnetic\n& Nuclear"
840	} elseif {$type == 4} {
841	# this is not used at present
842	set expgui(phasetype) "Macromolecular"
843	} else {
844	set expgui(phasetype) ""
845	}
846	} else {
847	catch {$expgui(phaseFrame).top.ps.$n config -relief raised}
848	}
849	}
850	# no phase is selected
851	if {$crsPhase == "" \|\| [llength $expmap(phaselist)] == 0} {
852	# disable traces on entryvar
853	set entrycmd(trace) 0
854	set entrycmd(phasename) ""
855	set entryvar(phasename) ""
856	foreach ent {a b c alpha beta gamma cellref celldamp} {
857	set entrycmd($ent) ""
858	set entryvar($ent) ""
859	}
860	set expgui(curPhase) {}
861	# enable traces on entryvar
862	set entrycmd(trace) 1
863	$expgui(EditingAtoms) config -text ""
864	DisplayAtom 0 0
865	DisplayU 0 0
866	DisplayRefFlags 0 0
867	$expgui(atomlistbox) delete 0 end
868	return
869	}
870
871	set expgui(curPhase) $crsPhase
872	# we have a phase
873
874	# disable traces on entryvar for right now
875	set entrycmd(trace) 0
876
877	##########################################################
878	###### SECTION: ASSIGNMENT OF DATA VARIABLES ##########
879	##########################################################
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	#Procedure call: DisplayU -- Display Anisotropic/Isotropic widget or disable
892	# initialize to diasbled
893	DisplayAtom 0 0
894	DisplayU 0 0
895	DisplayRefFlags 0 0
896	$expgui(EditingAtoms) config -text ""
897
898	DisplayAllAtoms
899
900	# enable traces on entryvar now
901	set entrycmd(trace) 1
902	}
903
904	set expgui(noreenterDisplayAllAtoms) 0
905	# Populate expgui(atomlistbox) (ScrolledListBox) with atoms from selected phase.
906	proc DisplayAllAtoms {"mode reset"} {
907	global entryvar entrycmd expmap expgui
908	# if it does not show, dont bother
909	if {$expgui(pagenow) != "phaseFrame"} return
910	if {$expgui(curPhase) == ""} return
911	if $expgui(noreenterDisplayAllAtoms) return
912
913	set expgui(noreenterDisplayAllAtoms) 1
914	if {$mode != "reset"} {
915	# save the scrolled position
916	set pos [lindex [$expgui(atomlistbox) yview] 0]
917	} else {
918	# this is a reset -- clear the selected atoms list
919	set expgui(selectedatomlist) {}
920	}
921	$expgui(atomlistbox) delete 0 end
922	# loop over atoms
923	set maxline I
924	set phase $expgui(curPhase)
925	set atomlist {}
926	set typehead "type "
927	set namehead " name "
928	set multhead "Mult"
929	set coordhead " "
930	set frachead "Occupancy"
931	if {$expgui(asorttype) == "type"} {
932	# sort on atom type
933	set typehead "type* "
934	foreach atom $expmap(atomlist_$phase) {
935	lappend atomlist "$atom [atominfo $phase $atom type] $phase"
936	}
937	set expmap(atomlistboxcontents) [lsort -ascii -index 1 $atomlist]
938	} elseif {$expgui(asorttype) == "number"} {
939	# sort on atom number
940	set namehead "* name "
941	foreach atom $expmap(atomlist_$phase) {
942	lappend atomlist "$atom $atom $phase"
943	}
944	set expmap(atomlistboxcontents) [lsort -integer -index 1 $atomlist]
945	} elseif {$expgui(asorttype) == "mult"} {
946	# sort on atom number
947	set multhead "Mlt*"
948	foreach atom $expmap(atomlist_$phase) {
949	lappend atomlist "$atom [atominfo $phase $atom mult] $phase"
950	}
951	set expmap(atomlistboxcontents) [lsort -integer -decreasing -index 1 $atomlist]
952	} elseif {$expgui(asorttype) == "occupancy"} {
953	# sort on atom number
954	set frachead " Occup* "
955	foreach atom $expmap(atomlist_$phase) {
956	lappend atomlist "$atom [atominfo $phase $atom frac] $phase"
957	}
958	set expmap(atomlistboxcontents) [lsort -real -decreasing -index 1 $atomlist]
959	} elseif {$expgui(asorttype) == "x"} {
960	# sort on x
961	set coordhead "(x*)"
962	foreach atom $expmap(atomlist_$phase) {
963	lappend atomlist "$atom [atominfo $phase $atom x] $phase"
964	}
965	set expmap(atomlistboxcontents) [lsort -real -index 1 $atomlist]
966	} elseif {$expgui(asorttype) == "y"} {
967	# sort on y
968	set coordhead "(y*)"
969	foreach atom $expmap(atomlist_$phase) {
970	lappend atomlist "$atom [atominfo $phase $atom y] $phase"
971	}
972	set expmap(atomlistboxcontents) [lsort -real -index 1 $atomlist]
973	} elseif {$expgui(asorttype) == "z"} {
974	# sort on z
975	set coordhead "(z*)"
976	foreach atom $expmap(atomlist_$phase) {
977	lappend atomlist "$atom [atominfo $phase $atom z] $phase"
978	}
979	set expmap(atomlistboxcontents) [lsort -real -index 1 $atomlist]
980	} else {
981	error "Bad expgui(asorttype) = $expgui(asorttype)"
982	}
983
984	foreach tuple $expmap(atomlistboxcontents) {
985	set atom [lindex $tuple 0]
986	set phase [lindex $tuple 2]
987	set refflag {}
988	foreach type {x u f} {
989	if {[atominfo $phase $atom ${type}ref]} {
990	append refflag "[string toupper $type][atominfo $phase $atom ${type}damp] "
991	} else {
992	append refflag " [atominfo $phase $atom ${type}damp] "
993	}
994	}
995	set line [format "%3d %-6s %-6s %8s %10.6f%10.6f%10.6f%4d%9.4f" \
996	$atom \
997	[atominfo $phase $atom label] \
998	[atominfo $phase $atom type] \
999	$refflag \
1000	[atominfo $phase $atom x] \
1001	[atominfo $phase $atom y] \
1002	[atominfo $phase $atom z] \
1003	[atominfo $phase $atom mult] \
1004	[atominfo $phase $atom frac]
1005	]
1006
1007	# add temperature factors (iso/anoiso)
1008	if {[atominfo $phase $atom temptype] == "A"} {
1009	set maxline A
1010	append line [format " %9.5f%9.5f%9.5f%9.5f%9.5f%9.5f" \
1011	[atominfo $phase $atom U11] \
1012	[atominfo $phase $atom U22] \
1013	[atominfo $phase $atom U33] \
1014	[atominfo $phase $atom U12] \
1015	[atominfo $phase $atom U23] \
1016	[atominfo $phase $atom U13]
1017	]
1018	} else {
1019	append line [format " %9.5f" \
1020	[atominfo $phase $atom Uiso]
1021	]
1022	}
1023	$expgui(atomlistbox) insert end $line
1024	}
1025	$expgui(atomtitle) delete 0 end
1026	if {$maxline == "A"} {
1027	$expgui(atomtitle) insert end [format "%10s %6s %8s%29s %9s %s" \
1028	$namehead $typehead "ref/damp " \
1029	"fractional coordinates$coordhead" \
1030	"$multhead $frachead" \
1031	" Uiso/Uij "]
1032	} else {
1033	$expgui(atomtitle) insert end [format "%10s %6s %8s%29s %9s %s" \
1034	$namehead $typehead "ref/damp " \
1035	"fractional coordinates$coordhead" \
1036	"$multhead $frachead" \
1037	" Uiso"]
1038	}
1039	if {$mode != "reset"} {
1040	# restore the selected items
1041	foreach i $expgui(selectedatomlist) {
1042	$expgui(atomlistbox) selection set $i
1043	}
1044	# restore the last scrolled position
1045	$expgui(atomlistbox) yview moveto $pos
1046	}
1047	set expgui(noreenterDisplayAllAtoms) 0
1048	}
1049
1050	# Procedure to select all atoms in response to a right-click
1051	proc SelectAllAtoms {} {
1052	global expgui
1053	$expgui(atomlistbox) selection set 0 end
1054	# call editRecord in case trace was called before the selection was made
1055	editRecord
1056	}
1057
1058	# Procedure to respond to left mouse release in the atoms Pane
1059	proc editRecord { args } {
1060	global entrycmd expgui
1061	set expgui(selectedatomlist) [$expgui(atomlistbox) curselection]
1062	# disable traces on entryvar for right now
1063	set entrycmd(trace) 0
1064
1065	if {[llength $expgui(selectedatomlist)] == 0} {
1066	if $expgui(debug) {error "Attempt display non-existent atoms"}
1067	} elseif {[llength $expgui(selectedatomlist)] == 1} {
1068	editOneRecord $expgui(selectedatomlist)
1069	} else {
1070	editMultipleRecords $expgui(selectedatomlist)
1071	}
1072	# reenable traces on entryvar
1073	set entrycmd(trace) 1
1074	# repaint the atoms box in case anything was changed
1075	# DisplayAllAtoms noreset
1076	}
1077
1078	proc editOneRecord { AtomIndex } {
1079	global expmap expgui
1080	# get atom number & phase
1081	set tuple [lindex $expmap(atomlistboxcontents) $AtomIndex]
1082	set atomnum [lindex $tuple 0]
1083	set p [lindex $tuple 2]
1084	DisplayU $atomnum $p
1085	DisplayAtom $atomnum $p
1086	DisplayRefFlags $atomnum $p
1087	$expgui(EditingAtoms) config -text "Editing atom #$atomnum -- [atominfo $p $atomnum label]"
1088	$expgui(atomxform) config -text "Xform Atom" -state normal
1089	}
1090
1091	# this will not work for a multi-phase list of atoms (yet)
1092	proc editMultipleRecords { AtomIndexList } {
1093	global expmap expgui
1094	set numberList {}
1095	# current phase
1096	set p $expgui(curPhase)
1097	foreach AtomIndex $AtomIndexList {
1098	# get atom number & phase
1099	set tuple [lindex $expmap(atomlistboxcontents) $AtomIndex]
1100	lappend numberList [lindex $tuple 0]
1101	# set p [lindex $tuple 2]
1102	}
1103	# this needs to track by phase
1104	$expgui(EditingAtoms) config -text \
1105	"Set refinement options: atoms [CompressList $numberList]"
1106	DisplayU 0 0
1107	DisplayAtom 0 0
1108	# this needs to track by phase
1109	DisplayRefFlags $numberList $p
1110	$expgui(atomxform) config -text "Xform Atoms" -state normal
1111	}
1112
1113	# format a string of numbers to save space, e.g. "1 2 3 4 6 7 19 13 14 15"
1114	# becomes "1-4,6,7,13-15,19"
1115	proc CompressList {numberList} {
1116	# format the number list to save space
1117	set lastnum -99
1118	set flist {}
1119	set count 0
1120	if [catch {set sortlist [lsort -integer $numberList]}] {return $numberList}
1121	foreach num $sortlist {
1122	set next [expr $lastnum+1]
1123	if {$num != $next} {
1124	if {$count == 0 && $flist != ""} {
1125	append flist ",$num"
1126	} elseif {$count == 1 && $flist != ""} {
1127	append flist ",$lastnum,$num"
1128	} elseif {$flist != ""} {
1129	append flist "-$lastnum,$num"
1130	} else {
1131	append flist "$num"
1132	}
1133	set lastnum $num
1134	set count 0
1135	} else {
1136	incr count
1137	incr lastnum
1138	}
1139	}
1140	if {$count == 1 && $flist != ""} {
1141	append flist ",$lastnum"
1142	} elseif {$flist != "" && $count > 1} {
1143	append flist "-$lastnum"
1144	}
1145	return $flist
1146	}
1147
1148	# Procedure to display Isotropic or Anisotropic temperature factors
1149	# Changes the display to one entry widget for Isotropic motion OR
1150	# 6 entry widgets for Anisotropic motion in Frame3.
1151	# or disables the widet entirly if atom = 0
1152	proc DisplayU { atomnum p} {
1153	global expgui entryvar entrycmd
1154	if {$atomnum == 0} {
1155	set iOrA disable
1156	} else {
1157	set iOrA [atominfo $p $atomnum temptype]
1158	}
1159
1160	set firstbox [lindex $expgui(anisolabels) 0]
1161	if { $iOrA == "A" } {
1162	$firstbox config -text "U11 "
1163	foreach item $expgui(anisolabels) {
1164	$item config -fg black
1165	}
1166	foreach item $expgui(anisoentry) var {U11 U22 U33 U12 U13 U23} {
1167	set entrycmd($var) "atominfo $p $atomnum $var"
1168	set entryvar($var) [eval $entrycmd($var)]
1169	$item config -fg black -state normal -bg white
1170	}
1171	} elseif { $iOrA == "I" \|\| $iOrA == "disable"} {
1172	foreach item $expgui(anisolabels) {
1173	$item config -fg $expgui(bkgcolor1)
1174	}
1175	foreach item [lrange $expgui(anisoentry) 1 end] \
1176	var {U22 U33 U12 U13 U23} {
1177	set entrycmd($var) ""
1178	set entryvar($var) ""
1179	$item config -fg $expgui(bkgcolor1) -bg $expgui(bkgcolor1) \
1180	-state disabled
1181	}
1182	if { $iOrA == "disable"} {
1183	set entrycmd($var) ""
1184	set entryvar($var) ""
1185	[lindex $expgui(anisoentry) 0] config \
1186	-fg $expgui(bkgcolor1) -bg $expgui(bkgcolor1) \
1187	-state disabled
1188	} else {
1189	set entrycmd(U11) "atominfo $p $atomnum Uiso"
1190	set entryvar(U11) [eval $entrycmd(U11)]
1191	$firstbox config -text Uiso -fg black
1192	[lindex $expgui(anisoentry) 0] config -fg black -bg white -state normal
1193	}
1194	}
1195	}
1196
1197	# need to think about multiple phases
1198
1199	# Procedure to display refinement flags
1200	proc DisplayRefFlags { atomnum p} {
1201	global expgui entryvar entrycmd
1202	if {$atomnum == 0} {
1203	foreach label $expgui(atomreflbl) {
1204	$label config -fg $expgui(bkgcolor1)
1205	}
1206	foreach entry $expgui(atomref) {
1207	$entry config -state disabled \
1208	-fg $expgui(bkgcolor1) -bg $expgui(bkgcolor1)
1209	# turn off checkbuttons
1210	catch {$entry deselect}
1211
1212	}
1213	return
1214	}
1215	foreach label $expgui(atomreflbl) {
1216	$label config -fg black
1217	}
1218	foreach entry $expgui(atomref) {
1219	$entry config -state normal -fg black -bg $expgui(bkgcolor1)
1220	}
1221	foreach var {xref uref fref xdamp udamp fdamp} {
1222	set entrycmd($var) "atominfo $p [list $atomnum] $var"
1223	set entryvar($var) [eval $entrycmd($var)]
1224	}
1225	}
1226
1227	# Procedure to display an atom in the atom edit boxes
1228	proc DisplayAtom { atomnum p} {
1229	global expgui entryvar entrycmd
1230	if {$atomnum == 0} {
1231	foreach label $expgui(atomlabels) {
1232	$label config -fg $expgui(bkgcolor1)
1233	}
1234	foreach entry $expgui(atomentry) {
1235	$entry config -state disabled \
1236	-fg $expgui(bkgcolor1) -bg $expgui(bkgcolor1)
1237	}
1238	return
1239	}
1240	foreach label $expgui(atomlabels) {
1241	$label config -fg black
1242	}
1243	foreach entry $expgui(atomentry) {
1244	$entry config -state normal -fg black -bg white
1245	}
1246	foreach var {x y z label frac } {
1247	set entrycmd($var) "atominfo $p $atomnum $var"
1248	set entryvar($var) [eval $entrycmd($var)]
1249	}
1250	}
1251
1252	# make a histogram box; used in MakeHistPane,
1253	proc MakeHistBox {frm} {
1254	global expgui
1255	grid [label $frm.mode -text "Select a Histogram" \
1256	-bg beige -anchor center] \
1257	-row 0 -column 0 -columnspan 2 -sticky ew
1258	bind $frm.mode <Button-1> {
1259	set i [lsearch $expgui(AllowedHistSelectModes) $expgui(globalmode)]
1260	set expgui(globalmode) [lindex \
1261	"$expgui(AllowedHistSelectModes) \
1262	$expgui(AllowedHistSelectModes)" [incr i]]
1263	sethistlist
1264	}
1265	bind $frm.mode <Button-3> {set expgui(globalmode) 0; sethistlist}
1266	grid [listbox $frm.title -height 1 -relief flat \
1267	-exportselection 0 ] -row 1 -column 0 -sticky ew
1268	grid [listbox $frm.lbox -height 10 -width 25 \
1269	-exportselection 0 \
1270	-xscrollcommand "$frm.x set" \
1271	-yscrollcommand "$frm.y set" \
1272	] -row 2 -column 0 -sticky news
1273	lappend expgui(HistSelectList) $frm
1274	grid [scrollbar $frm.x -orient horizontal \
1275	-command "move2boxesX \" $frm.title $frm.lbox \" "
1276	] -row 3 -column 0 -sticky ew
1277	grid [scrollbar $frm.y \
1278	-command "$frm.lbox yview"] \
1279	-row 2 -column 1 -sticky ns
1280	grid columnconfigure $frm 0 -weight 1
1281	grid rowconfigure $frm 2 -weight 1
1282	}
1283
1284	# update the histogram list
1285	# to do: show histogram ref flags?
1286	proc sethistlist {} {
1287	global expgui expmap
1288	array set lbl {
1289	1 "Select 1 or more\nTOF Histograms"
1290	2 "Select 1 or more\nCW Neutron Histograms"
1291	3 "Select 1 or more\nAlpha 1,2 X-ray Histograms"
1292	4 "Select 1 or more\nmonochromatic X-ray Histograms"
1293	5 "Select 1 or more Energy\nDisperive X-ray Histograms"
1294	6 "Select 1 or more of\n any type Histograms"
1295	}
1296	foreach lbox $expgui(HistSelectList) {
1297	$lbox.title delete 0 end
1298	$lbox.lbox delete 0 end
1299	if {$expgui(globalmode) != 0} {
1300	$lbox.lbox config -selectmode extended
1301	$lbox.mode config -text $lbl($expgui(globalmode)) -bg yellow
1302	} else {
1303	$lbox.lbox config -selectmode browse
1304	$lbox.mode config -text "Select a histogram" -bg beige
1305	}
1306	}
1307	# disable the unallowed pages in all mode
1308	if {$expgui(globalmode) == 6} {
1309	foreach pair $expgui(GlobalModeAllDisable) {
1310	if {$expgui(pagenow) == [lindex $pair 0]} {
1311	RaisePage lsFrame
1312	}
1313	eval [lindex $pair 1] -state disabled
1314	}
1315	} else {
1316	foreach pair $expgui(GlobalModeAllDisable) {
1317	eval [lindex $pair 1] -state normal
1318	}
1319	}
1320	set histlist {}
1321	if {$expgui(hsorttype) == "type"} {
1322	# sort on histogram type
1323	foreach h [lsort -integer -increasing $expmap(powderlist)] {
1324	lappend histlist "$h [string range $expmap(htype_$h) 1 2]"
1325	}
1326	set expmap(histlistboxcontents) [lsort -ascii -index 1 $histlist]
1327	} elseif {$expgui(hsorttype) == "number"} {
1328	# sort on histogram number
1329	foreach h [lsort -integer -increasing $expmap(powderlist)] {
1330	lappend histlist "$h $h"
1331	}
1332	set expmap(histlistboxcontents) [lsort -integer -index 1 $histlist]
1333	} elseif {$expgui(hsorttype) == "bank"} {
1334	# sort on original bank number
1335	foreach h [lsort -integer -increasing $expmap(powderlist)] {
1336	lappend histlist "$h [histinfo $h bank]"
1337	}
1338	set expmap(histlistboxcontents) [lsort -integer -index 1 $histlist]
1339	} elseif {$expgui(hsorttype) == "angle"} {
1340	# sort on wavelength (CW) or angle (E disp.)
1341	foreach h [lsort -integer -increasing $expmap(powderlist)] {
1342	if {[string range $expmap(htype_$h) 2 2] == "T"} {
1343	set det [format %8.2f [histinfo $h tofangle]]
1344	} elseif {[string range $expmap(htype_$h) 2 2] == "C"} {
1345	set det [format %8.5f [histinfo $h lam1]]
1346	} elseif {[string range $expmap(htype_$h) 2 2] == "E"} {
1347	set det [format %8.2f [histinfo $h lam1]]
1348	} else {
1349	set det {}
1350	}
1351	lappend histlist "$h $det"
1352	}
1353	set expmap(histlistboxcontents) [lsort -real -index 1 $histlist]
1354	}
1355
1356	# title field needs to match longest title
1357	foreach lbox $expgui(HistSelectList) {
1358	$lbox.title insert end [format "%2s %s %4s %8s %-67s" \
1359	"h#" \
1360	type \
1361	bank \
1362	"ang/wave" \
1363	" title" \
1364	]
1365	}
1366	foreach tuple $expmap(histlistboxcontents) {
1367	set h [lindex $tuple 0]
1368
1369	if {$expgui(globalmode) == 1} {
1370	if {[string range $expmap(htype_$h) 2 2] != "T"} continue
1371	} elseif {$expgui(globalmode) == 2} {
1372	if {[string range $expmap(htype_$h) 1 2] != "NC"} continue
1373	} elseif {$expgui(globalmode) == 3} {
1374	if {[string range $expmap(htype_$h) 1 2] != "XC" \|\| \
1375	[histinfo $h lam2] == 0.0} continue
1376	} elseif {$expgui(globalmode) == 4} {
1377	if {[string range $expmap(htype_$h) 1 2] != "XC" \|\| \
1378	[histinfo $h lam2] != 0.0} continue
1379	} elseif {$expgui(globalmode) == 5} {
1380	if {[string range $expmap(htype_$h) 1 2] != "XE"} continue
1381	}
1382
1383	if {[string range $expmap(htype_$h) 2 2] == "T"} {
1384	set det [format %8.2f [histinfo $h tofangle]]
1385	} elseif {[string range $expmap(htype_$h) 2 2] == "C"} {
1386	set det [format %8.5f [histinfo $h lam1]]
1387	} elseif {[string range $expmap(htype_$h) 2 2] == "E"} {
1388	set det [format %8.2f [histinfo $h lam1]]
1389	} else {
1390	set det {}
1391	}
1392	foreach lbox $expgui(HistSelectList) {
1393	$lbox.lbox insert end [format "%2d %s %4d %8s %-67s" \
1394	$h \
1395	[string range $expmap(htype_$h) 1 3] \
1396	[histinfo $h bank] \
1397	$det \
1398	[string range [histinfo $h title] 0 66] \
1399	]
1400	}
1401	}
1402	UpdateCurrentPage
1403	}
1404
1405	proc UpdateCurrentPage {} {
1406	global expgui
1407	foreach set $expgui(frameactionlist) {
1408	if {$expgui(pagenow) == [lindex $set 0]} {catch [lindex $set 1]}
1409	}
1410	}
1411
1412	#-----------------------------------------------------------------------
1413	# ----------- draw Histogram page
1414	#-----------------------------------------------------------------------
1415	proc DisplayHistogram {} {
1416	global expgui entrycmd entryvar entrybox expmap
1417
1418	# trap if more than one histogram is selected unless global mode
1419	if {$expgui(globalmode) == 0 && [llength $expgui(curhist)] > 1} {
1420	set expgui(curhist) [lindex $expgui(curhist) 0]
1421	}
1422
1423	# disable the add histogram button if no phases are present
1424	catch {
1425	if {[llength $expmap(phaselist)] == 0} {
1426	$expgui(histFrame).newh configure -state disabled
1427	} else {
1428	$expgui(histFrame).newh configure -state normal
1429	}
1430	}
1431
1432	# display the selected histograms
1433	$expgui(histFrame).hs.lbox selection clear 0 end
1434	foreach h $expgui(curhist) {
1435	$expgui(histFrame).hs.lbox selection set $h
1436	}
1437
1438	# disable traces on entryvar for right now
1439	set entrycmd(trace) 0
1440
1441	# get histogram list
1442	set histlist {}
1443	foreach item $expgui(curhist) {
1444	lappend histlist [lindex $expmap(powderlist) $item]
1445	}
1446	# must have at least one histogram selected here
1447	if {[llength $histlist] == 0} {
1448	set expgui(backtermlbl) ""
1449	set expgui(backtypelbl) ""
1450	foreach var {bref bdamp} {
1451	set entrycmd($var) ""
1452	set entryvar($var) ""
1453	}
1454	$expgui(histFrame).top.txt config -text "No Selected Histograms"
1455	grid $expgui(histFrame).top -column 1 -row 0 -sticky nsew
1456	set expgui(bkglbl) ""
1457	eval destroy [winfo children $expgui(diffBox)]
1458	set entrycmd(trace) 1
1459	return
1460	}
1461
1462	if {$expgui(globalmode) != 0} {
1463	set expgui(backtermlbl) ""
1464	set expgui(backtypelbl) ""
1465	foreach var {bref bdamp} {
1466	set entrycmd($var) "histinfo [list $histlist] $var"
1467	set entryvar($var) [histinfo [lindex $histlist 0] $var]
1468	}
1469	} else {
1470	set hist $histlist
1471	set terms [histinfo $hist backterms]
1472	set expgui(backtermlbl) "($terms terms)"
1473	set expgui(backtypelbl) "Function type [histinfo $hist backtype]"
1474	foreach var {bref bdamp} {
1475	set entrycmd($var) "histinfo $hist $var"
1476	set entryvar($var) [eval $entrycmd($var)]
1477	}
1478	}
1479	# Top box
1480	if $expgui(haveBW) {
1481	catch {destroy $expgui(histFrame).pflag}
1482	}
1483	if {$expgui(globalmode) != 0} {
1484	$expgui(histFrame).top.txt config \
1485	-text "Selected Histograms: [CompressList $histlist]"
1486	grid $expgui(histFrame).top -column 1 -row 0 -sticky nsew
1487	set expgui(bkglbl) "Globally Edit Background"
1488	} else {
1489	grid forget $expgui(histFrame).top
1490	set expgui(bkglbl) "Edit Background"
1491	if {$expgui(haveBW) && [llength $expmap(phaselist)] > 1} {
1492	TitleFrame $expgui(histFrame).pflag \
1493	-borderwidth 4 -side left -relief groove \
1494	-text "Phase Flags"
1495	set expgui(pflag) [$expgui(histFrame).pflag getframe]
1496	grid $expgui(histFrame).pflag -column 1 -row 1 -sticky nsew
1497	grid rowconfigure $expgui(histFrame) 2 -minsize 35
1498	foreach p $expmap(phaselist) {
1499	pack [checkbutton $expgui(pflag).$p \
1500	-command "GetPhaseFlags $hist" \
1501	-variable expgui(pflag$p) -text $p] -side left
1502	if {[lsearch $expmap(phaselist_$hist) $p] == -1} {
1503	set expgui(pflag$p) 0
1504	} else {
1505	set expgui(pflag$p) 1
1506	}
1507	}
1508	}
1509	}
1510
1511	# diffractometer constants
1512	foreach var {lam1 lam2 kratio pola ipola ddamp zero \
1513	wref pref dcref daref ratref ttref zref } {
1514	set entrycmd($var) "histinfo [list $histlist] $var"
1515	set entryvar($var) [histinfo [lindex $histlist 0] $var]
1516	}
1517
1518	eval destroy [winfo children $expgui(diffBox)]
1519	if {$expgui(globalmode) == 0} {
1520	if {[string range $expmap(htype_$hist) 2 2] == "T"} {
1521	#------
1522	# TOF \|
1523	#------
1524	grid [ label $expgui(diffBox).lDCrc -text "Refine DIFC" ] \
1525	-column 1 -row 1
1526	grid [ checkbutton $expgui(diffBox).rfDCrc -variable entryvar(dcref) ] \
1527	-column 2 -row 1
1528	grid [ label $expgui(diffBox).lDCdifc -text DIFC ] \
1529	-column 3 -row 1 -sticky w
1530	grid [ entry $expgui(diffBox).eDCdifc -textvariable entryvar(lam1) \
1531	-width 15 ] -column 4 -row 1
1532	set entrybox(lam1) $expgui(diffBox).eDCdifc
1533	#
1534	grid [ label $expgui(diffBox).lDCra -text "Refine DIFA" ] \
1535	-column 1 -row 2
1536	grid [ checkbutton $expgui(diffBox).rfDCra -variable entryvar(daref) ] \
1537	-column 2 -row 2
1538	grid [ label $expgui(diffBox).lDCdifa -text DIFA ] \
1539	-column 3 -row 2
1540	grid [ entry $expgui(diffBox).eDCdifa -textvariable entryvar(lam2) \
1541	-width 15 ] -column 4 -row 2
1542	set entrybox(lam2) $expgui(diffBox).eDCdifa
1543	#
1544	grid [ label $expgui(diffBox).lDCzero -text "Zero"] \
1545	-column 3 -row 3
1546	grid [ entry $expgui(diffBox).eDCzero -textvariable entryvar(zero) \
1547	-width 15 ] -column 4 -row 3
1548	set entrybox(zero) $expgui(diffBox).eDCzero
1549	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1550	-column 1 -row 3 -sticky w
1551	grid [ checkbutton $expgui(diffBox).rfDCzref \
1552	-variable entryvar(zref) ] -column 2 -row 3
1553	} elseif {[string range $expmap(htype_$hist) 1 2] == "NC"} {
1554	#---------------
1555	# CW - neutron \|
1556	#---------------
1557	grid [ label $expgui(diffBox).lDC1 -text "Refine wave" ] \
1558	-column 1 -row 1
1559	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(wref) ] \
1560	-column 2 -row 1
1561	grid [ label $expgui(diffBox).lDCdifc -text wave ] \
1562	-column 3 -row 1 -sticky w
1563	grid [ entry $expgui(diffBox).eDCdifc -textvariable entryvar(lam1) \
1564	-width 15 ] -column 4 -row 1
1565	set entrybox(lam1) $expgui(diffBox).eDCdifc
1566	#
1567	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1568	-column 1 -row 3 -sticky w
1569	grid [ checkbutton $expgui(diffBox).rfDCzref \
1570	-variable entryvar(zref) ] -column 2 -row 3
1571	grid [ label $expgui(diffBox).lDCzero -text "Zero"] \
1572	-column 3 -row 3
1573	grid [ entry $expgui(diffBox).eDCzero -textvariable entryvar(zero) \
1574	-width 15 ] -column 4 -row 3
1575	set entrybox(zero) $expgui(diffBox).eDCzero
1576	} elseif {[string range $expmap(htype_$hist) 1 2] == "XC" && \
1577	[histinfo $hist lam2] == 0.0} {
1578	#--------------------------
1579	# CW - x-ray 1 wavelength \|
1580	#--------------------------
1581	grid [ label $expgui(diffBox).lDC1 -text "Refine wave" ] \
1582	-column 1 -row 1
1583	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(wref) ] \
1584	-column 2 -row 1
1585	grid [ label $expgui(diffBox).lDCdifc -text wave ] \
1586	-column 3 -row 1 -sticky w
1587	grid [ entry $expgui(diffBox).eDCdifc -textvariable entryvar(lam1) \
1588	-width 15 ] -column 4 -row 1
1589	set entrybox(lam1) $expgui(diffBox).eDCdifc
1590	#
1591	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1592	-column 1 -row 3 -sticky w
1593	grid [ checkbutton $expgui(diffBox).rfDCzref \
1594	-variable entryvar(zref) ] -column 2 -row 3
1595	grid [ label $expgui(diffBox).lDCzero -text "Zero"] \
1596	-column 3 -row 3
1597	grid [ entry $expgui(diffBox).eDCzero -textvariable entryvar(zero) \
1598	-width 15 ] -column 4 -row 3
1599	set entrybox(zero) $expgui(diffBox).eDCzero
1600	#
1601	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1602	-column 1 -row 4 -sticky w
1603	grid [ checkbutton $expgui(diffBox).rfDCpref \
1604	-variable entryvar(pref) ] -column 2 -row 4
1605	grid [ label $expgui(diffBox).lDCpola -text POLA ] \
1606	-column 3 -row 4
1607	grid [ entry $expgui(diffBox).eDCpola \
1608	-textvariable entryvar(pola) -width 15 ] -column 4 -row 4
1609	set entrybox(pola) $expgui(diffBox).eDCpola
1610	grid [ label $expgui(diffBox).lDCipola -text "IPOLA" ] \
1611	-column 5 -row 4
1612	grid [ entry $expgui(diffBox).eDCipola -width 2 \
1613	-textvariable entryvar(ipola)] -column 6 -row 4
1614	set entrybox(ipola) $expgui(diffBox).eDCipola
1615	} elseif {[string range $expmap(htype_$hist) 1 2] == "XC"} {
1616	#---------------------------
1617	# CW - x-ray 2 wavelengths \|
1618	#---------------------------
1619	grid [ label $expgui(diffBox).lDCdifc -text wavelengths ] \
1620	-column 3 -row 1 -sticky w
1621	grid [ entry $expgui(diffBox).eDCdifc -textvariable entryvar(lam1) \
1622	-width 15 ] -column 4 -row 1
1623	set entrybox(lam1) $expgui(diffBox).eDCdifc
1624	grid [ entry $expgui(diffBox).eDCdifa -textvariable entryvar(lam2) \
1625	-width 15 ] -column 5 -row 1
1626	set entrybox(lam2) $expgui(diffBox).eDCdifa
1627	#
1628	grid [ label $expgui(diffBox).lDCrref -text "Refine ratio" ] \
1629	-column 1 -row 2 -sticky w
1630	grid [ checkbutton $expgui(diffBox).rfDCrref \
1631	-variable entryvar(ratref) ] -column 2 -row 2
1632	grid [ label $expgui(diffBox).lDCratio -text Ratio ] \
1633	-column 3 -row 2
1634	grid [ entry $expgui(diffBox).eDCkratio \
1635	-textvariable entryvar(kratio) \
1636	-width 15 ] -column 4 -row 2
1637	set entrybox(kratio) $expgui(diffBox).eDCkratio
1638	#
1639	grid [ label $expgui(diffBox).lDCzero -text "Zero"] \
1640	-column 3 -row 3
1641	grid [ entry $expgui(diffBox).eDCzero -textvariable entryvar(zero) \
1642	-width 15 ] -column 4 -row 3
1643	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1644	-column 1 -row 3 -sticky w
1645	set entrybox(zero) $expgui(diffBox).eDCzero
1646	grid [ checkbutton $expgui(diffBox).rfDCzref \
1647	-variable entryvar(zref) ] -column 2 -row 3
1648	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1649	-column 1 -row 4 -sticky w
1650	grid [ checkbutton $expgui(diffBox).rfDCpref \
1651	-variable entryvar(pref) ] -column 2 -row 4
1652	grid [ label $expgui(diffBox).lDCpola -text POLA ] \
1653	-column 3 -row 4
1654	grid [ entry $expgui(diffBox).eDCpola \
1655	-textvariable entryvar(pola) -width 15 ] -column 4 -row 4
1656	set entrybox(pola) $expgui(diffBox).eDCpola
1657	grid [ label $expgui(diffBox).lDCipola -text "IPOLA" ] \
1658	-column 5 -row 4
1659	grid [ entry $expgui(diffBox).eDCipola -width 2 \
1660	-textvariable entryvar(ipola)] -column 6 -row 4
1661	set entrybox(ipola) $expgui(diffBox).eDCipola
1662	} elseif {[string range $expmap(htype_$hist) 1 2] == "XE"} {
1663	#-------------
1664	# ED - x-ray \|
1665	#-------------
1666	grid [ label $expgui(diffBox).lDC1 -text "Refine 2theta" ] \
1667	-column 1 -row 1
1668	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(ttref) ] \
1669	-column 2 -row 1
1670	grid [ label $expgui(diffBox).lDCdifc -text 2Theta ] \
1671	-column 3 -row 1 -sticky w
1672	grid [ entry $expgui(diffBox).eDCdifc -textvariable entryvar(lam1) \
1673	-width 15 ] -column 4 -row 1
1674	set entrybox(lam1) $expgui(diffBox).eDCdifc
1675	#
1676	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1677	-column 1 -row 4 -sticky w
1678	grid [ checkbutton $expgui(diffBox).rfDCpref \
1679	-variable entryvar(pref) ] -column 2 -row 4
1680	grid [ label $expgui(diffBox).lDCpola -text POLA ] \
1681	-column 3 -row 4
1682	grid [ entry $expgui(diffBox).eDCpola \
1683	-textvariable entryvar(pola) -width 15 ] -column 4 -row 4
1684	set entrybox(pola) $expgui(diffBox).eDCpola
1685	grid [ label $expgui(diffBox).lDCipola -text "IPOLA" ] \
1686	-column 5 -row 4
1687	grid [ entry $expgui(diffBox).eDCipola -width 2 \
1688	-textvariable entryvar(ipola)] -column 6 -row 4
1689	set entrybox(ipola) $expgui(diffBox).eDCipola
1690	}
1691	} elseif {$expgui(globalmode) == 1} {
1692	#-------------
1693	# Global TOF \|
1694	#-------------
1695	grid [ label $expgui(diffBox).lDCrc -text "Refine DIFC" ] \
1696	-column 1 -row 1
1697	grid [ checkbutton $expgui(diffBox).rfDCrc -variable entryvar(dcref) ] \
1698	-column 2 -row 1
1699	grid [button $expgui(diffBox).bDCdifc -text "Set DIFC Globally" \
1700	-command "editglobalparm histinfo difc {DIFC}"] -column 3 -row 1
1701	#
1702	grid [ label $expgui(diffBox).lDCra -text "Refine DIFA" ] \
1703	-column 1 -row 2
1704	grid [ checkbutton $expgui(diffBox).rfDCra -variable entryvar(daref) ] \
1705	-column 2 -row 2
1706	grid [ button $expgui(diffBox).bDCdifa -text "Set DIFA Globally" \
1707	-command "editglobalparm histinfo difa {DIFA}"] -column 3 -row 2
1708	#
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	grid [ button $expgui(diffBox).bDCzero -text "Set ZERO Globally" \
1714	-command "editglobalparm histinfo zero {Zero}"] -column 3 -row 3
1715	} elseif {$expgui(globalmode) == 2} {
1716	#--------------------
1717	# Global CW neutron \|
1718	#--------------------
1719	grid [ label $expgui(diffBox).lDC1 -text "Refine wave" ] \
1720	-column 1 -row 1
1721	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(wref) ] \
1722	-column 2 -row 1
1723	grid [button $expgui(diffBox).bDCdifc -text "Set Wave Globally" \
1724	-command "editglobalparm histinfo lam1 Wavelength"] \
1725	-column 3 -row 1
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 [button $expgui(diffBox).bDCzero -text "Set Zero Globally" \
1732	-command "editglobalparm histinfo zero Zero"] -column 3 -row 3
1733	} elseif {$expgui(globalmode) == 4} {
1734	#----------------------
1735	# Global CW mono xray \|
1736	#----------------------
1737	grid [ label $expgui(diffBox).lDC1 -text "Refine wave" ] \
1738	-column 1 -row 1
1739	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(wref) ] \
1740	-column 2 -row 1
1741	grid [button $expgui(diffBox).bDCdifc -text "Set Wave Globally" \
1742	-command "editglobalparm histinfo lam1 Wavelength"] \
1743	-column 3 -row 1
1744	#
1745	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1746	-column 1 -row 3 -sticky w
1747	grid [ checkbutton $expgui(diffBox).rfDCzref \
1748	-variable entryvar(zref) ] -column 2 -row 3
1749	grid [button $expgui(diffBox).bDCzero -text "Set Zero Globally" \
1750	-command "editglobalparm histinfo zero Zero"] -column 3 -row 3
1751	#
1752	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1753	-column 1 -row 4 -sticky w
1754	grid [ checkbutton $expgui(diffBox).rfDCpref \
1755	-variable entryvar(pref) ] -column 2 -row 4
1756	grid [button $expgui(diffBox).bDCpola -text "Set POLA Globally" \
1757	-command "editglobalparm histinfo pola POLA"] -column 3 -row 4
1758	grid [button $expgui(diffBox).bDCipola -text "Set IPOLA Globally" \
1759	-command "editglobalparm histinfo ipola IPOLA"] -column 4 -row 4
1760	} elseif {$expgui(globalmode) == 3} {
1761	#------------------------
1762	# Global alpha 1,2 xray \|
1763	#------------------------
1764	grid [button $expgui(diffBox).bDCl1 -text "Set Wave1 Globally" \
1765	-command "editglobalparm histinfo lam1 {Wavelength 1}"] \
1766	-column 3 -row 1
1767	grid [button $expgui(diffBox).bDCl2 -text "Set Wave2 Globally" \
1768	-command "editglobalparm histinfo lam2 {Wavelength 2}"] \
1769	-column 4 -row 1
1770	#
1771	grid [ label $expgui(diffBox).lDCratref -text "Refine Ratio" ] \
1772	-column 1 -row 3 -sticky w
1773	grid [ checkbutton $expgui(diffBox).rfDCratref \
1774	-variable entryvar(ratref) ] -column 2 -row 3
1775	grid [button $expgui(diffBox).bDCrrat -text "Set Ratio Globally" \
1776	-command "editglobalparm histinfo ratio {Wavelength Ratio}"] \
1777	-column 3 -row 3
1778	#
1779	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1780	-column 1 -row 3 -sticky w
1781	grid [ checkbutton $expgui(diffBox).rfDCzref \
1782	-variable entryvar(zref) ] -column 2 -row 3
1783	grid [button $expgui(diffBox).bDCzero -text "Set Zero Globally" \
1784	-command "editglobalparm histinfo zero Zero"] -column 3 -row 3
1785	#
1786	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1787	-column 1 -row 4 -sticky w
1788	grid [ checkbutton $expgui(diffBox).rfDCpref \
1789	-variable entryvar(pref) ] -column 2 -row 4
1790	grid [button $expgui(diffBox).bDCpola -text "Set POLA Globally" \
1791	-command "editglobalparm histinfo pola POLA"] -column 3 -row 4
1792	grid [button $expgui(diffBox).bDCipola -text "Set IPOLA Globally" \
1793	-command "editglobalparm histinfo ipola IPOLA"] -column 4 -row 4
1794	} elseif {$expgui(globalmode) == 5} {
1795	#-----------------
1796	# Global ED xray \|
1797	#-----------------
1798	grid [ label $expgui(diffBox).lDC1 -text "Refine 2theta" ] \
1799	-column 1 -row 1
1800	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(ttref) ] \
1801	-column 2 -row 1
1802	grid [button $expgui(diffBox).bDCdifc -text "Set 2Theta Globally" \
1803	-command "editglobalparm histinfo ratio {Fixed 2Theta}"] \
1804	-column 3 -row 1
1805	#
1806	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1807	-column 1 -row 4 -sticky w
1808	grid [ checkbutton $expgui(diffBox).rfDCpref \
1809	-variable entryvar(pref) ] -column 2 -row 4
1810	grid [button $expgui(diffBox).bDCpola -text "Set POLA Globally" \
1811	-command "editglobalparm histinfo pola POLA"] -column 3 -row 4
1812	grid [button $expgui(diffBox).bDCipola -text "Set IPOLA Globally" \
1813	-command "editglobalparm histinfo ipola IPOLA"] -column 4 -row 4
1814	}
1815	if {$expgui(globalmode) == 0} {
1816	grid [frame $expgui(diffBox).d] -column 5 -row 5 \
1817	-columnspan 2 -sticky e
1818	} else {
1819	grid [frame $expgui(diffBox).d] -column 4 -row 5 \
1820	-columnspan 2 -sticky e
1821	}
1822	grid [label $expgui(diffBox).d.lDamp -text "Damping "] \
1823	-column 1 -row 1
1824	tk_optionMenu $expgui(diffBox).d.om entryvar(ddamp) 0 1 2 3 4 5 6 7 8 9
1825	grid $expgui(diffBox).d.om -column 2 -row 1
1826	grid columnconfigure $expgui(diffBox) 9 -weight 1
1827	grid columnconfigure $expgui(diffBox) 0 -weight 1
1828	update idletasks
1829	# enable traces on entryvar now
1830	set entrycmd(trace) 1
1831	}
1832
1833	# this gets the phase flags as set in the expgui(pflag*) elements
1834	# (linked to phase flag checkbuttons) and the sets the "HST xx NPHAS" flags
1835	# accordingly using SetPhaseFlag
1836	proc GetPhaseFlags {hist} {
1837	global expmap expgui
1838	set plist {}
1839	foreach p $expmap(phaselist) {
1840	if {$expgui(pflag$p)} {lappend plist $p}
1841	}
1842	SetPhaseFlag $hist $plist
1843	incr expgui(changed)
1844	mapexp
1845	}
1846
1847	#-----------------------------------------------------------------------
1848	# populate the Scaling page
1849	#-----------------------------------------------------------------------
1850	proc DisplayFrac {} {
1851	global expgui entrycmd entryvar entrybox expmap
1852
1853	# trap if more than one histogram is selected unless global mode
1854	if {$expgui(globalmode) == 0 && [llength $expgui(curhist)] > 1} {
1855	set expgui(curhist) [lindex $expgui(curhist) 0]
1856	}
1857
1858	# display the selected histograms
1859	$expgui(fracFrame).hs.lbox selection clear 0 end
1860	foreach h $expgui(curhist) {
1861	$expgui(fracFrame).hs.lbox selection set $h
1862	}
1863
1864	# disable traces on entryvar
1865	set entrycmd(trace) 0
1866
1867	# get histogram list
1868	set histlist {}
1869	foreach item $expgui(curhist) {
1870	lappend histlist [lindex $expmap(powderlist) $item]
1871	}
1872
1873	# must have at least one histogram selected here
1874	if {[llength $histlist] == 0} {
1875	foreach var {scale sref sdamp} {
1876	set entrycmd($var) ""
1877	set entryvar($var) ""
1878	}
1879	set parm [grid info $expgui(scaleBox).but1]
1880	if {$parm != ""} {
1881	grid forget $expgui(scaleBox).but1
1882	eval grid $expgui(scaleBox).ent1 $parm
1883	}
1884	# destroy the contents of the frame
1885	set phaseFractf1 $expgui(FracBox).f
1886	eval destroy [winfo children $phaseFractf1]
1887	# reenable traces on entryvar
1888	set entrycmd(trace) 1
1889	return
1890	}
1891
1892	#--------------
1893	# Scale factor
1894	#--------------
1895	if {$expgui(globalmode) != 0} {
1896	foreach var {scale sref sdamp} {
1897	set entrycmd($var) "histinfo [list $histlist] $var"
1898	set entryvar($var) [histinfo [lindex $histlist 0] $var]
1899	}
1900	# reset scale to black
1901	catch {$entrybox(scale) config -fg black}
1902	set parm [grid info $expgui(scaleBox).ent1]
1903	if {$parm != ""} {
1904	grid forget $expgui(scaleBox).ent1
1905	eval grid $expgui(scaleBox).but1 $parm
1906	}
1907	} else {
1908	set hist $histlist
1909	foreach var {scale sref sdamp} {
1910	set entrycmd($var) "histinfo $hist $var"
1911	set entryvar($var) [eval $entrycmd($var)]
1912	}
1913	# reset scale to black
1914	catch {$entrybox(scale) config -fg black}
1915	set parm [grid info $expgui(scaleBox).but1]
1916	if {$parm != ""} {
1917	grid forget $expgui(scaleBox).but1
1918	eval grid $expgui(scaleBox).ent1 $parm
1919	}
1920	}
1921
1922	#----------------
1923	# Phase Fractions
1924	#----------------
1925	set phaseFractf1 $expgui(FracBox).f
1926	# destroy the contents of the frame
1927	eval destroy [winfo children $phaseFractf1]
1928	if {$expgui(globalmode) != 0} {
1929	set txt "Phase Fractions for Histograms: [CompressList $histlist]"
1930	} else {
1931	set txt "Phase Fractions"
1932	}
1933	if $expgui(haveBW) {
1934	$expgui(fracFrame).f1.phaseFrac configure -text $txt
1935	} else {
1936	grid [label $phaseFractf1.txt -anchor center -text $txt] \
1937	-column 0 -row 0 -sticky news
1938	}
1939	# Create the frame inside the canvas, One frame for each Phase.
1940	foreach i {1 2 3 4 5 6 7 8 9} {set phasehistlist($i) ""}
1941	foreach hist $histlist {
1942	foreach i $expmap(phaselist_$hist) {
1943	lappend phasehistlist($i) $hist
1944	}
1945	}
1946	foreach i {1 2 3 4 5 6 7 8 9} {
1947	if {[llength $phasehistlist($i)] == 0} continue
1948	set framePF [frame $phaseFractf1.pF$i -relief groove -bd 4]
1949	grid $framePF -column 0 -row $i -sticky ew
1950	# Label Heading for each phase.
1951	if {$expgui(globalmode) != 0} {
1952	grid [label $framePF.l1 \
1953	-text "Phase $i Hist: [CompressList $phasehistlist($i)]"] \
1954	-column 0 -row 0 -sticky nws
1955	grid [button $framePF.but1 -text "Set Globally" \
1956	-command "editglobalparm hapinfo frac \"Phase $i Fraction\" \
1957	[list $phasehistlist($i)] $i" \
1958	] -column 1 -row 0
1959	} else {
1960	grid [label $framePF.l1 -text "Phase $i"] \
1961	-column 0 -row 0 -sticky nws
1962	grid [entry $framePF.ent -textvariable entryvar(frac$i) -width 15]\
1963	-column 1 -row 0
1964	set entrybox(frac$i) $framePF.ent
1965	}
1966	set entrycmd(frac$i) "hapinfo $hist $i frac"
1967	set entryvar(frac$i) [hapinfo $hist $i frac]
1968	grid [label $framePF.l2 -text " Refine"] \
1969	-column 2 -row 0 -sticky nws
1970	grid [checkbutton $framePF.cb -variable entryvar(frref$i)] \
1971	-column 3 -row 0 -sticky nws
1972	set entrycmd(frref$i) "hapinfo $hist $i frref"
1973	set entryvar(frref$i) [hapinfo $hist $i frref]
1974	grid [label $framePF.l3 -text " Damping"] \
1975	-column 4 -row 0 -sticky nws
1976	tk_optionMenu $framePF.tkOptDamp entryvar(frdamp$i) \
1977	0 1 2 3 4 5 6 7 8 9
1978	set entrycmd(frdamp$i) "hapinfo $hist $i frdamp"
1979	set entryvar(frdamp$i) [hapinfo $hist $i frdamp]
1980	grid $framePF.tkOptDamp -row 0 -sticky nsw -column 5
1981	}
1982	# resize the scroll window to match the actual
1983	update idletasks
1984	$expgui(FracBox) config -scrollregion [grid bbox $expgui(FracBox).f]
1985	$expgui(FracBox) config -width [lindex [grid bbox $expgui(FracBox).f] 2]
1986	update idletasks
1987	# enable traces on entryvar now
1988	set entrycmd(trace) 1
1989	}
1990
1991	#-----------------------------------------------------------------------
1992	# display the profile page
1993	#-----------------------------------------------------------------------
1994	proc DisplayProfile {} {
1995	global expgui entrycmd entryvar entrybox expmap
1996
1997	# trap if more than one histogram is selected unless global mode
1998	if {$expgui(globalmode) == 0 && [llength $expgui(curhist)] > 1} {
1999	set expgui(curhist) [lindex $expgui(curhist) 0]
2000	}
2001	# display the selected histograms
2002	$expgui(profFrame).hs.lbox selection clear 0 end
2003	foreach h $expgui(curhist) {
2004	$expgui(profFrame).hs.lbox selection set $h
2005	}
2006
2007	# destroy the contents of the frame
2008	eval destroy [winfo children $expgui(ProfileBox).f]
2009	# since the next steps can take a while, do a screen update
2010	update idletasks
2011
2012	if {$expgui(globalmode) == 0} {
2013	# must have at least one histogram selected here
2014	if {[llength $expgui(curhist)] == 0} return
2015	# disable traces on entryvar for right now
2016	set entrycmd(trace) 0
2017	set hist [lindex $expmap(powderlist) $expgui(curhist)]
2018	# no defined histograms?
2019	if {$hist == ""} return
2020	# Create one frame for each Phase.
2021	set ind -1
2022	set htype [string range $expmap(htype_$hist) 2 2]
2023	foreach i $expmap(phaselist_$hist) {
2024	incr ind
2025	# Label Heading for each phase.
2026	set ptype [string trim [hapinfo $hist $i proftype]]
2027	if {$expgui(haveBW)} {
2028	grid [TitleFrame $expgui(ProfileBox).f.$i \
2029	-text "Hist $hist -- Phase $i (type $ptype)" \
2030	-relief groove -bd 2] \
2031	-column 0 -row $ind -sticky ew
2032	set ProfileFrame [$expgui(ProfileBox).f.$i getframe]
2033	grid [frame $ProfileFrame.1] \
2034	-column 0 -row 0 -columnspan 10
2035	pack [label $ProfileFrame.1.l \
2036	-text Damping]\
2037	-side left
2038	} else {
2039	grid [frame $expgui(ProfileBox).f.$i -relief groove -bd 4] \
2040	-column 0 -row $ind -sticky ew
2041	set ProfileFrame $expgui(ProfileBox).f.$i
2042	grid [frame $ProfileFrame.1] \
2043	-column 0 -row 0 -columnspan 10 -sticky ew
2044	pack [label $ProfileFrame.1.l \
2045	-text "Phase $i (type $ptype) Damping"]\
2046	-side left
2047	}
2048	tk_optionMenu $ProfileFrame.1.tkOptDamp entryvar(pdamp_$i) \
2049	0 1 2 3 4 5 6 7 8 9
2050	set entrycmd(pdamp_$i) "hapinfo $hist $i pdamp"
2051	set entryvar(pdamp_$i) [hapinfo $hist $i pdamp]
2052	pack $ProfileFrame.1.tkOptDamp -side left
2053	pack [label $ProfileFrame.1.l1 \
2054	-text " Peak cutoff"]\
2055	-side left
2056	pack [entry $ProfileFrame.1.e1 \
2057	-width 10 -textvariable entryvar(pcut_$i)]\
2058	-side left
2059	set entrybox(pcut_$i) $ProfileFrame.1.e1
2060	set entrycmd(pcut_$i) "hapinfo $hist $i pcut"
2061	set entryvar(pcut_$i) [hapinfo $hist $i pcut]
2062
2063	pack [button $ProfileFrame.1.b1 \
2064	-text "Change Type" \
2065	-command "ChangeProfileType $hist $i"]\
2066	-side left
2067
2068	set col -1
2069	set row 1
2070	set nterms [hapinfo $hist $i profterms]
2071	set lbls "dummy [GetProfileTerms $i $hist $ptype]"
2072	for { set num 1 } { $num <= $nterms } { incr num } {
2073	set term {}
2074	catch {set term [lindex $lbls $num]}
2075	if {$term == ""} {set term $num}
2076	incr col
2077	grid [label $ProfileFrame.l${num}_${i} -text "$term"] \
2078	-row $row -column $col
2079	incr col
2080	grid [checkbutton $ProfileFrame.ref${num}_${i} \
2081	-variable entryvar(pref${num}_$i)] -row $row -column $col
2082	set entrycmd(pref${num}_$i) "hapinfo $hist $i pref$num"
2083	set entryvar(pref${num}_$i) [hapinfo $hist $i pref$num]
2084	incr col
2085	grid [entry $ProfileFrame.ent${num}_${i} \
2086	-textvariable entryvar(pterm${num}_$i)\
2087	-width 12] -row $row -column $col
2088	set entrybox(pterm${num}_$i) $ProfileFrame.ent${num}_${i}
2089	set entrycmd(pterm${num}_$i) "hapinfo $hist $i pterm$num"
2090	set entryvar(pterm${num}_$i) [hapinfo $hist $i pterm$num]
2091	if {$col > 6} {set col -1; incr row}
2092	}
2093	}
2094	grid columnconfigure $expgui(ProfileBox).f 0 -weight 1
2095	} else {
2096	# get histogram list
2097	set histlist {}
2098	foreach item $expgui(curhist) {
2099	lappend histlist [lindex $expmap(powderlist) $item]
2100	}
2101	# must have at least one histogram selected here
2102	if {[llength $histlist] == 0} return
2103	# disable traces on entryvar for right now
2104	set entrycmd(trace) 0
2105	# loop through histograms & phases, set up an array by phase & profile type
2106	catch {unset prtyparray histarray phasearray}
2107	foreach hist $histlist {
2108	foreach phase $expmap(phaselist_$hist) {
2109	set prtyp [string trim [hapinfo $hist $phase proftype]]
2110	set key ${prtyp}_$phase
2111	lappend prtyparray($key) $hist
2112	lappend histarray($key) $hist
2113	lappend phasearray($key) $phase
2114	}
2115	}
2116
2117	set ptype ""
2118	set i -1
2119	# loop over all combined phases and profile types, sorted 1st by profile number
2120	foreach key [lsort [array names prtyparray]] {
2121	# split key
2122	scan $key %d_%d prftyp p
2123
2124	if {$ptype != $prftyp \|\| !$expgui(globalphasemode)} {
2125	set ptype $prftyp
2126	set curhistlist $histarray($key)
2127	set curphaslist $phasearray($key)
2128
2129	set hist1 [lindex $curhistlist 0]
2130	set phase1 [lindex $curphaslist 0]
2131	set nterms [hapinfo $hist1 $phase1 profterms]
2132	set htype [string range $expmap(htype_$hist1) 2 2]
2133	set lbls "dummy [GetProfileTerms $phase1 $hist1 $ptype]"
2134	# Create a frame for this type
2135	incr i
2136	set boxtitle "Phase $p, hist [CompressList $histarray($key)]"
2137	if {$expgui(haveBW)} {
2138	grid [TitleFrame $expgui(ProfileBox).f.$i \
2139	-text "(type $ptype)" \
2140	-relief groove -bd 2] \
2141	-column 0 -row $i -sticky ew
2142	set ProfileFrame [$expgui(ProfileBox).f.$i getframe]
2143	grid [frame $ProfileFrame.0] \
2144	-column 0 -row 0 -columnspan 20 -sticky ew
2145	} else {
2146	grid [frame $expgui(ProfileBox).f.$i \
2147	-relief groove -bd 4] \
2148	-column 0 -row $i -sticky ew
2149	set ProfileFrame $expgui(ProfileBox).f.$i
2150	grid [frame $ProfileFrame.0] \
2151	-column 0 -row 0 -columnspan 20 -sticky ew
2152	grid [label $ProfileFrame.0.0 \
2153	-text "Profile Type $ptype "] -row 0 -column 0
2154	}
2155	grid [label $ProfileFrame.0.1 \
2156	-anchor w] -row 0 -column 1
2157	grid [frame $ProfileFrame.1] \
2158	-column 0 -row 1 -columnspan 20 -sticky ew
2159	grid [label $ProfileFrame.1.2 \
2160	-text "Damping"] -row 0 -column 2
2161	tk_optionMenu $ProfileFrame.1.tkOptDamp \
2162	entryvar(pdamp_$i) 0 1 2 3 4 5 6 7 8 9
2163	grid $ProfileFrame.1.tkOptDamp -row 0 -column 3
2164	grid [button $ProfileFrame.1.edit \
2165	-text "Global Edit"] -row 0 -column 4 -sticky w
2166	set entryvar(pdamp_$i) [hapinfo $hist $phase pdamp]
2167	grid [button $ProfileFrame.1.b1 -text "Change Type"] \
2168	-row 0 -column 5 -sticky w
2169	set col -1
2170	set row 2
2171	for { set num 1 } { $num <= $nterms } { incr num } {
2172	set term {}
2173	catch {set term [lindex $lbls $num]}
2174	if {$term == ""} {set term $num}
2175	incr col
2176	grid [label $ProfileFrame.l${num}_${i} \
2177	-text "$term"] -row $row -column $col
2178	incr col
2179	grid [checkbutton $ProfileFrame.ref${num}_${i} \
2180	-variable entryvar(pref${num}_$i)] \
2181	-row $row -column $col
2182	set entryvar(pref${num}_$i) [hapinfo $hist $phase pref$num]
2183	if {$col > 10} {set col -1; incr row}
2184	}
2185	grid columnconfigure $expgui(ProfileBox).f 0 -weight 1
2186	} else {
2187	# add to the current entry
2188	eval lappend curhistlist $histarray($key)
2189	eval lappend curphaslist $phasearray($key)
2190	append boxtitle "\nPhase $p, hist [CompressList $histarray($key)]"
2191	}
2192	$ProfileFrame.0.1 config -text $boxtitle
2193	$ProfileFrame.1.edit config -command "\
2194	EditProfile \"\n$boxtitle\" \
2195	[list $curhistlist] \
2196	[list $curphaslist]"
2197	$ProfileFrame.1.b1 config -command "ChangeProfileType \
2198	[list $curhistlist] [list $curphaslist]"
2199	set entrycmd(pdamp_$i) "hapinfo \
2200	[list $curhistlist] \
2201	[list $curphaslist] pdamp"
2202	for { set num 1 } { $num <= $nterms } { incr num } {
2203	set entrycmd(pref${num}_$i) "hapinfo \
2204	[list $curhistlist] \
2205	[list $curphaslist] pref$num"
2206	}
2207	}
2208	}
2209
2210	# resize the scroll window to match the actual
2211	update idletasks
2212	$expgui(ProfileBox) config -scrollregion [grid bbox $expgui(ProfileBox).f]
2213	$expgui(ProfileBox) config -width [lindex [grid bbox $expgui(ProfileBox).f] 2]
2214	update idletasks
2215	ResizeNotebook
2216	# enable traces on entryvar now
2217	set entrycmd(trace) 1
2218	}
2219
2220	# process the bit settings in the print options
2221	# bitnum -- the number of the bit to be tested/set starting at 0 for the LSBit
2222	proc printsetting {bitnum "action get" "value {}"} {
2223	global entryvar expgui
2224	if {$action == "get"} {
2225	return [expr ([expinfo print] & int(pow(2,$bitnum))) != 0]
2226	} elseif $value {
2227	set newval [expr ([expinfo print] \| int(pow(2,$bitnum)))]
2228	} else {
2229	set newval [expr ([expinfo print] & ~int(pow(2,$bitnum)))]
2230	}
2231	expinfo print set $newval
2232	set expgui(printopt) "Print Options ([expinfo print])"
2233	}
2234
2235	# need to respond to mouse presses -- control variable associated with extract Fobs
2236	# and set the LeBail extraction flags
2237	proc SetupExtractHist {} {
2238	global expgui entrycmd entryvar expmap
2239
2240	# display the selected histograms
2241	$expgui(lsFrame).hs.lbox selection clear 0 end
2242	foreach h $expgui(curhist) {
2243	$expgui(lsFrame).hs.lbox selection set $h
2244	}
2245
2246	# get histogram list
2247	set histlist {}
2248	foreach item $expgui(curhist) {
2249	set hist [lindex $expmap(powderlist) $item]
2250	if {$hist != ""} {lappend histlist $hist}
2251	}
2252	set entrycmd(fobsextract) "histinfo [list $histlist] foextract"
2253	if {[llength $histlist] == 0 \|\| [string trim $histlist] == ""} {
2254	set entrycmd(LBdamp) ""
2255	foreach phase {1 2 3 4 5 6 7 8 9} {
2256	$expgui(FobsExtractFrame).l$phase config -fg grey
2257	set expgui(Fextract$phase) {}
2258	foreach item $expgui(ExtractSettingsRadiobuttons) {
2259	${item}$phase config -state disabled -bd 1
2260	}
2261	}
2262	} elseif {[llength $histlist] == 1} {
2263	# disable traces on entryvar
2264	set entrycmd(trace) 0
2265	set entryvar(fobsextract) [histinfo $histlist foextract]
2266	set entrycmd(LBdamp) "histinfo $histlist LBdamp"
2267	set entryvar(LBdamp) [histinfo $histlist LBdamp]
2268	foreach phase {1 2 3 4 5 6 7 8 9} {
2269	# is the phase present?
2270	if {[lsearch -exact $expmap(phaselist_$histlist) $phase] == -1} {
2271	$expgui(FobsExtractFrame).l$phase config -fg grey
2272	set expgui(Fextract$phase) {}
2273	foreach item $expgui(ExtractSettingsRadiobuttons) {
2274	${item}$phase config -state disabled -bd 1
2275	}
2276	} else {
2277	$expgui(FobsExtractFrame).l$phase config -fg black
2278	foreach item $expgui(ExtractSettingsRadiobuttons) {
2279	${item}$phase config -state normal -bd 2
2280	}
2281	set expgui(Fextract$phase) [hapinfo $histlist $phase extmeth]
2282	}
2283	}
2284	} elseif {[llength $histlist] > 1} {
2285	# disable traces on entryvar
2286	set entrycmd(LBdamp) "histinfo [list $histlist] LBdamp"
2287	set entryvar(LBdamp) [histinfo [lindex $histlist 0] LBdamp]
2288	set entrycmd(trace) 0
2289	# multiple histograms need phases in any histogram
2290	foreach phase {1 2 3 4 5 6 7 8 9} {
2291	set gotphase($phase) 0
2292	}
2293	foreach hist $histlist {
2294	foreach phase $expmap(phaselist_$hist) {
2295	set gotphase($phase) 1
2296	}
2297	}
2298	foreach phase {1 2 3 4 5 6 7 8 9} {
2299	set expgui(Fextract$phase) {}
2300	if $gotphase($phase) {
2301	$expgui(FobsExtractFrame).l$phase config -fg black
2302	foreach item $expgui(ExtractSettingsRadiobuttons) {
2303	${item}$phase config -state normal -bd 2
2304	}
2305	} else {
2306	$expgui(FobsExtractFrame).l$phase config -fg grey
2307	foreach item $expgui(ExtractSettingsRadiobuttons) {
2308	${item}$phase config -state disabled -bd 1
2309	}
2310	}
2311	}
2312	}
2313	# reenable traces
2314	set entrycmd(trace) 1
2315	}
2316	# respond to a change in the fobs extraction method for a phase
2317	# force the main extraction flag on, if fobs extraction is selected for any phase
2318	proc HistExtractSet {phase} {
2319	global expgui entryvar expmap
2320	foreach item $expgui(curhist) {
2321	lappend histlist [lindex $expmap(powderlist) $item]
2322	}
2323	hapinfo $histlist $phase extmeth set $expgui(Fextract$phase)
2324	incr expgui(changed)
2325	if {$expgui(Fextract$phase) != 0} {set entryvar(fobsextract) 1}
2326	}
2327	#---------------------------- Global Edit Functions ------------------------
2328	proc editbackground {} {
2329	global expgui expmap entrycmd
2330	set histlist {}
2331	foreach n $expgui(curhist) {
2332	lappend histlist [lindex $expmap(powderlist) $n]
2333	}
2334	if {[llength $histlist] == 0} return
2335
2336	set w .back
2337	catch {destroy $w}
2338	toplevel $w -bg beige
2339	if {$expgui(globalmode) != 0} {
2340	wm title $w "Global Edit Background"
2341	} else {
2342	wm title $w "Edit Background"
2343	}
2344
2345	pack [frame $w.0 -bd 6 -relief groove -bg beige \
2346	] -side top -expand yes -fill both
2347	if {[llength $histlist] > 1} {
2348	grid [label $w.0.a \
2349	-text "Setting background terms for histograms [CompressList $histlist]" \
2350	-bg beige] -row 0 -column 0 -columnspan 10
2351	} else {
2352	grid [label $w.0.a \
2353	-text "Setting background terms for histogram $histlist" \
2354	-bg beige] -row 0 -column 0 -columnspan 4
2355	grid [button $w.0.bkg -text "Fit Background\nGraphically" \
2356	-command "QuitEditBackground $w; bkgedit $histlist"] \
2357	-row 0 -column 4 -rowspan 2
2358	grid columnconfig $w.0 0 -weight 1
2359	grid columnconfig $w.0 4 -weight 1
2360	}
2361	set hist [lindex $histlist 0]
2362	grid [label $w.0.b -text "Function type" -bg beige] -row 1 -column 0 -sticky e
2363
2364	# disable traces on expgui(backtype) & expgui(backterms) now
2365	set entrycmd(trace) 0
2366
2367	# number of terms
2368	set expgui(backtype) [histinfo $hist backtype]
2369	set expgui(orig_backtype) $expgui(backtype)
2370	set expgui(prev_backtype) $expgui(backtype)
2371	set typemenu [tk_optionMenu $w.0.type expgui(backtype) null]
2372	$typemenu delete 0 end
2373	foreach item {
2374	"1 - Shifted Chebyschev"
2375	"2 - Cosine Fourier series"
2376	"3 - Radial distribution peaks"
2377	"4 - Power series in Q**2n/n!"
2378	"5 - Power series in n!/Q**2n"
2379	"6 - Power series in Q2n/n! and n!/Q2n"
2380	"7 - Linear interpolation function"
2381	"8 - Reciprocal interpolation function"
2382	} {
2383	set val [lindex $item 0]
2384	$typemenu insert end radiobutton -variable expgui(backtype) \
2385	-label $item -value $val
2386	}
2387
2388	grid $w.0.type -row 1 -column 1
2389	grid [label $w.0.c -text " Number of terms" -bg beige] -row 1 -column 2
2390
2391	# function type
2392	set expgui(backterms) [histinfo $hist backterms]
2393	set expgui(orig_backterms) $expgui(backterms)
2394	set list {}; for {set i 1} {$i <= 36} {incr i} {lappend list $i}
2395	eval tk_optionMenu $w.0.terms expgui(backterms) $list
2396	grid $w.0.terms -row 1 -column 3
2397	# enable traces on expgui(backtype) & expgui(backterms) now
2398	set entrycmd(trace) 1
2399
2400	#set background terms
2401	for {set num 1 } { $num <= 36 } { incr num } {
2402	set var "bterm$num"
2403	set expgui($var) {}
2404	set expgui(orig_$var) {}
2405	}
2406	if {[llength $histlist] == 1} {
2407	for {set num 1 } { $num <= $expgui(backterms) } { incr num } {
2408	set var "bterm$num"
2409	set expgui($var) [histinfo $histlist $var]
2410	set expgui(orig_$var) $expgui($var)
2411	}
2412	}
2413
2414	pack [frame $w.1 -bd 6 -relief groove -bg beige] -side top \
2415	-expand yes -fill both
2416	ShowBackTerms $w.1
2417
2418	set expgui(temp) {}
2419	pack [frame $w.b -bg beige] -fill x -expand yes -side top
2420	grid [button $w.b.2 -text Set -command "destroy $w"] -row 0 -column 1
2421	grid [button $w.b.3 -text Quit \
2422	-command "QuitEditBackground $w"] -row 0 -column 2
2423	grid [button $w.b.help -text Help -bg yellow \
2424	-command "MakeWWWHelp expgui3.html EditBackground"] \
2425	-row 0 -column 4
2426	grid columnconfig $w.b 0 -weight 1
2427	grid columnconfig $w.b 3 -weight 1
2428	bind $w <Key-F1> "MakeWWWHelp expgui3.html EditBackground"
2429	bind $w <Return> "destroy $w"
2430
2431	# force the window to stay on top
2432	putontop $w
2433
2434	focus $w.b.2
2435	tkwait window $w
2436	afterputontop
2437
2438	if {$expgui(temp) != ""} return
2439
2440	if {$expgui(orig_backtype) != $expgui(backtype)} {
2441	histinfo $histlist backtype set $expgui(backtype)
2442	incr expgui(changed)
2443	}
2444	if {$expgui(orig_backterms) != $expgui(backterms)} {
2445	histinfo $histlist backterms set $expgui(backterms)
2446	incr expgui(changed)
2447	}
2448	for {set num 1 } { $num <= $expgui(backterms) } { incr num } {
2449	set var "bterm$num"
2450	if {$expgui(orig_$var) != $expgui($var)} {
2451	histinfo $histlist $var set $expgui($var)
2452	incr expgui(changed)
2453	}
2454	}
2455
2456	if {$expgui(globalmode) == 0} {
2457	set expgui(backtypelbl) "Function type [histinfo $hist backtype]"
2458	set expgui(backtermlbl) "([histinfo $hist backterms] terms)"
2459	}
2460	}
2461
2462	trace variable expgui(backterms) w ChangeBackTerms
2463	proc ChangeBackTerms {a b c} {
2464	global entrycmd expgui
2465	if !$entrycmd(trace) return
2466	ShowBackTerms .back.1
2467	}
2468
2469	trace variable expgui(backtype) w ChangeBackType
2470	# reset the terms to 1, 0, 0... when the number of terms increase
2471	proc ChangeBackType {a b c} {
2472	global entrycmd expgui
2473	if !$entrycmd(trace) return
2474	if {$expgui(prev_backtype) == $expgui(backtype)} return
2475	set expgui(prev_backtype) $expgui(backtype)
2476	for {set num 1 } { $num <= $expgui(backterms) } { incr num } {
2477	set var "bterm$num"
2478	if {$num == 1} {
2479	set expgui($var) 1.0
2480	} else {
2481	set expgui($var) 0.0
2482	}
2483	}
2484	}
2485
2486	proc ShowBackTerms {w } {
2487	global expgui expmap
2488	# destroy the contents of the frame
2489	eval destroy [winfo children $w]
2490	set histlist {}
2491	foreach n $expgui(curhist) {
2492	lappend histlist [lindex $expmap(powderlist) $n]
2493	}
2494	set widgetsPerRow 4
2495	for {set rows 2; set num 1 } { $num <= $expgui(backterms) } { incr rows } {
2496	for {set cols 0} { (2*$widgetsPerRow > $cols) && ($num <= $expgui(backterms)) } { incr num } {
2497	set var "bterm$num"
2498	grid [label $w.l$num -text $num -bg beige] \
2499	-row $rows -column $cols -sticky nes
2500	incr cols
2501	grid [entry $w.e$num -width 15 -textvariable expgui($var) \
2502	] -row $rows -column $cols -sticky news
2503	incr cols
2504	}
2505	}
2506	}
2507
2508	proc QuitEditBackground {w} {
2509	global expgui
2510	# lets find out if anything changed
2511	set changed 0
2512	if {$expgui(orig_backtype) != $expgui(backtype)} {
2513	set changed 1
2514	}
2515	if {$expgui(orig_backterms) != $expgui(backterms)} {
2516	set changed 1
2517	}
2518	for {set num 1 } { $num <= $expgui(backterms) } { incr num } {
2519	set var "bterm$num"
2520	if {$expgui(orig_$var) != $expgui($var)} {
2521	set changed 1
2522	break
2523	}
2524	}
2525	if $changed {
2526	set decision [tk_dialog .changes "Abandon Changes" \
2527	"You have made changes to the background. Ok to abandon changes?" \
2528	warning 0 Abandon Keep]
2529	if !$decision {
2530	set expgui(temp) "Quit"
2531	destroy $w
2532	}
2533	} else {
2534	set expgui(temp) "Quit"
2535	destroy $w
2536	}
2537	}
2538
2539	# this probably needs work
2540	proc editglobalparm {cmd variable title "histlist {}" "phase {}"} {
2541	global expgui expmap
2542	set w .global
2543	catch {destroy $w}
2544	toplevel $w -bg beige
2545	wm title $w "Edit Global Parameter"
2546	set expgui(temp) {}
2547	if {[llength $histlist] == 0} {
2548	set hist {}
2549	foreach n $expgui(curhist) {
2550	lappend hist [lindex $expmap(powderlist) $n]
2551	}
2552	} else {
2553	set hist $histlist
2554	}
2555	pack [frame $w.0 -bd 6 -relief groove -bg beige] \
2556	-side top -expand yes -fill both
2557	grid [label $w.0.a -text "Setting $title for histograms [CompressList $hist]"\
2558	-bg beige] \
2559	-row 0 -column 0 -columnspan 10
2560	grid [entry $w.0.b -textvariable expgui(temp)] \
2561	-row 1 -column 0
2562
2563
2564	pack [frame $w.b -bg beige] -fill x -expand yes -side top
2565	pack [button $w.b.2 -text Set -command "destroy $w"] -side left
2566	pack [button $w.b.3 -text Quit -command "set expgui(temp) {}; destroy $w"] -side left
2567	pack [button $w.b.help -text Help -bg yellow \
2568	-command "MakeWWWHelp expgui3.html EditParm"] -side right
2569	bind $w <Key-F1> "MakeWWWHelp expgui3.html EditParm"
2570	bind $w <Return> "destroy $w"
2571
2572	# force the window to stay on top
2573	putontop $w
2574	focus $w.b.2
2575	tkwait window $w
2576	afterputontop
2577
2578	if {$expgui(temp) != ""} {
2579	foreach h $hist {
2580	if {$cmd == "histinfo"} {
2581	histinfo $h $variable set $expgui(temp)
2582	incr expgui(changed)
2583	if $expgui(debug) {
2584	puts "histinfo $h $variable set $expgui(temp)"
2585	}
2586	} elseif {$cmd == "hapinfo"} {
2587	hapinfo $h $phase $variable set $expgui(temp)
2588	incr expgui(changed)
2589	if $expgui(debug) {
2590	puts "hapinfo $phase $h $variable set $expgui(temp)"
2591	}
2592	} else {
2593	error "$cmd unimplemented"
2594	}
2595	}
2596	}
2597	}
2598
2599	proc EditProfile {title histlist phaselist} {
2600	global expgui expmap entrycmd
2601	set w .back
2602	catch {destroy $w}
2603	toplevel $w -bg beige
2604	wm title $w "Global Edit Profile"
2605	set hist [lindex $histlist 0]
2606	set phase [lindex $phaselist 0]
2607	set ptype [string trim [hapinfo $hist $phase proftype]]
2608	set htype [string range $expmap(htype_$hist) 2 2]
2609	set nterms [hapinfo $hist $phase profterms]
2610
2611	pack [frame $w.0 -bd 6 -relief groove -bg beige \
2612	] -side top -expand yes -fill both
2613	grid [label $w.0.a \
2614	-text "Setting profile terms: $title" \
2615	-bg beige] -row 0 -column 0 -columnspan 10
2616	grid [label $w.0.b -text "Function type $ptype" -bg beige] -row 1 -column 0
2617	grid [label $w.0.c -text " Peak cutoff" -bg beige] -row 1 -column 3
2618	grid [entry $w.0.d -width 10 ] -row 1 -column 4
2619	set entrylist {}
2620	lappend entrylist "pcut $w.0.d"
2621
2622	set col -1
2623	set row 1
2624	set lbls "dummy [GetProfileTerms $phase $hist $ptype]"
2625	pack [frame $w.1 -bd 6 -relief groove -bg beige \
2626	] -side top -expand yes -fill both
2627	for { set num 1 } { $num <= $nterms } { incr num } {
2628	set term {}
2629	catch {set term [lindex $lbls $num]}
2630	if {$term == ""} {set term $num}
2631	incr col
2632	grid [label $w.1.l${num} -text "$term" -bg beige] \
2633	-row $row -column $col
2634	incr col
2635	grid [entry $w.1.ent${num} \
2636	-width 14] -row $row -column $col
2637	lappend entrylist "pterm$num $w.1.ent${num}"
2638	if {$col > 6} {set col -1; incr row}
2639	}
2640	pack [frame $w.b -bg beige] -fill x -expand yes -side top
2641	grid [button $w.b.2 -text Set \
2642	-command "SetEditProfile [list $entrylist] [list $phaselist] \
2643	[list $histlist] $w"] -row 0 -column 1
2644	grid [button $w.b.3 -text Quit \
2645	-command "QuitEditProfile $w [list $entrylist]"] -row 0 -column 2
2646	grid [button $w.b.help -text Help -bg yellow \
2647	-command "MakeWWWHelp expgui5.html GlobalEdit"] \
2648	-row 0 -column 4
2649	grid columnconfig $w.b 0 -weight 1
2650	grid columnconfig $w.b 3 -weight 1
2651	bind $w <Key-F1> "MakeWWWHelp expgui5.html GlobalEdit"
2652	bind $w <Return> "QuitEditProfile $w [list $entrylist]"
2653
2654	# force the window to stay on top
2655	putontop $w
2656	focus $w.b.2
2657	tkwait window $w
2658	afterputontop
2659	}
2660
2661	proc SetEditProfile {entrylist phaselist histlist w} {
2662	global expgui
2663	foreach item $entrylist {
2664	set value [ [lindex $item 1] get ]
2665	if {$value != ""} {
2666	hapinfo $histlist $phaselist [lindex $item 0] set $value
2667	incr expgui(changed)
2668	if $expgui(debug) {
2669	puts "hapinfo [list $phaselist] [list $histlist] [lindex $item 0] set $value"
2670	}
2671	}
2672	}
2673	destroy $w
2674	}
2675
2676	proc QuitEditProfile {w entrylist} {
2677	global expgui
2678	# lets find out if anything changed
2679	set changed 0
2680	foreach item $entrylist {
2681	if {[ [lindex $item 1] get ] != ""} {set changed 1; break}
2682	}
2683	if $changed {
2684	set decision [tk_dialog .changes "Abandon Changes" \
2685	"You have made changes to the Profile. Ok to abandon changes?" \
2686	warning 0 Abandon Keep]
2687	if !$decision {destroy $w}
2688	} else {
2689	destroy $w
2690	}
2691	}
2692
2693	##############################################################################
2694	## #############################################
2695	## END OF THE PROCEDURES SECTION #############################################
2696	## #############################################
2697	##############################################################################
2698
2699	# <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
2700	# <<<<<<<<<<<<<<<<<<<<<<<<<<<<<< <<<<<<<<<<<<<<<<<<<
2701	# <<<<<<<<<<<<<<<<<<<<<<<<<<<<<< BEGIN: GUI SECTION >>>>>>>>>>>>>>>>>>>
2702	# >>>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>
2703	# >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
2704	# A frame for menu items at top of display
2705	set expgui(fm) [frame .fm -relief raised -borderwidth 2 -width 150 -height 40]
2706	# Pack the menu frame.
2707	pack $expgui(fm) -fill x -side top -anchor n
2708
2709	# create a button bar
2710	pack [frame .bar -relief raised -bd 2 -bg beige] -fill x -side top -anchor n
2711
2712	# Creating the notebook and panes
2713
2714	# create an array element describing each notebook page (used with BW only)
2715	# element 0 -- pane name
2716	# 1 -- Label on frame
2717	# 2 -- initialization command
2718	# 3 -- update command
2719	# 4 -- 0/1 Use 1 if pane should be disabled in when all histograms
2720	# are selected in global mode, 0 otherwise
2721	# 5 -- Web page for pane
2722	# 6 -- name anchor on Web page for pane
2723	set expgui(notebookpagelist) {
2724	{lsFrame "LS Controls" \
2725	"" \
2726	SetupExtractHist \
2727	0 expgui1.html ""}
2728	{phaseFrame Phase \
2729	"" \
2730	"SelectOnePhase \$expgui(curPhase); DisplayAllAtoms noreset" \
2731	0 expgui2.html ""}
2732	{histFrame Histogram \
2733	MakeHistPane \
2734	DisplayHistogram \
2735	1 expgui3.html ""}
2736	{fracFrame Scaling \
2737	MakeScalingPane \
2738	DisplayFrac \
2739	0 expgui4.html ""}
2740	{profFrame Profile \
2741	MakeProfilePane \
2742	DisplayProfile \
2743	1 expgui5.html ""}
2744	{consFrame Constraints \
2745	"source [file join $expgui(scriptdir) atomcons.tcl]; MakeConstraintsPane" \
2746	DisplayConstraintsPane \
2747	0 expgui6.html ""}
2748	{orientFrame "MD Pref Orient" \
2749	MakeOrientPane \
2750	DisplayOrient \
2751	0 expgui7.html MD}
2752	{odfFrame "SH Pref Orient" \
2753	"source [file join $expgui(scriptdir) odf.tcl]; MakeODFPane" \
2754	DisplayODFPane \
2755	0 expgui7.html ODF}
2756	}
2757
2758	if $expgui(haveBW) {
2759	pack [NoteBook .n -bd 2] -expand yes -fill both
2760	# this should not be needed, but for some reason NoteBook is not
2761	# using the optionDB
2762	catch {.n configure -font [option get .n font Canvas]}
2763	foreach item $expgui(notebookpagelist) {
2764	set frm [lindex $item 0]
2765	set expgui($frm) [\
2766	.n insert end $frm -text [lindex $item 1] \
2767	-createcmd [lindex $item 2] \
2768	-raisecmd "set expgui(pagenow) $frm; [lindex $item 3]"]
2769
2770	# at this time expgui(frameactionlist) is generated
2771	# from expgui(notebookpagelist), but in the future it might
2772	# make sense to use expgui(notebookpagelist) directly
2773	lappend expgui(frameactionlist) "$frm [list [lindex $item 3]]"
2774
2775	# panes to disable in global "all" mode
2776	if {[lindex $item 4]} {
2777	lappend expgui(GlobalModeAllDisable) \
2778	"$frm \{.n itemconfigure $frm\}"
2779	}
2780	}
2781	} else {
2782	Notebook:create .n \
2783	-pages {lsFrame phaseFrame histFrame fracFrame profFrame}
2784	pack .n -anchor w -fill both -expand yes
2785	foreach item {lsFrame phaseFrame histFrame fracFrame profFrame \
2786	orientFrame} \
2787	page {"LS Controls" Phase Histogram Scaling Profile \
2788	"MD Pref Orient"} {
2789	set expgui($item) [Notebook:frame .n $item]
2790	Notebook:pageconfig .n $item -command "InitPage $item" -title $page
2791	}
2792	lappend expgui(frameactionlist) "lsFrame SetupExtractHist"
2793	lappend expgui(frameactionlist) "phaseFrame {DisplayAllAtoms noreset}"
2794	lappend expgui(frameactionlist) "histFrame DisplayHistogram"
2795	lappend expgui(frameactionlist) "fracFrame DisplayFrac"
2796	lappend expgui(frameactionlist) "profFrame DisplayProfile"
2797	lappend expgui(frameactionlist) "orientFrame DisplayOrient"
2798	set expgui(GlobalModeAllDisable) {}
2799	lappend expgui(GlobalModeAllDisable) "histFrame {Notebook:pageconfig .n histFrame}"
2800	lappend expgui(GlobalModeAllDisable) "profFrame {Notebook:pageconfig .n profFrame}"
2801	}
2802
2803	# this is used to bring up the selected frame
2804	proc RaisePage {nextpage} {
2805	global expgui
2806	if $expgui(haveBW) {
2807	.n see $nextpage
2808	.n raise $nextpage
2809	set expgui(pagenow) $nextpage
2810	} else {
2811	Notebook:raise .n $nextpage
2812	InitPage $nextpage
2813	}
2814	}
2815	# this is only called when BWidget is not in use
2816	proc InitPage {nextpage} {
2817	global expgui
2818	set expgui(pagenow) $nextpage
2819	UpdateCurrentPage
2820	}
2821	# resize the notebook to fit all the tabs and the largest page
2822	proc ResizeNotebook {} {
2823	global expgui
2824	if {$expgui(haveBW)} {
2825	.n compute_size
2826	} else {
2827	Notebook:resize .n
2828	}
2829	}
2830
2831	#----------------------------------------------------------------------------
2832	proc MakePhasePane {} {
2833	#\/ \/ \/ \/ \/ \/ \/ BEGINNING OF PHASE PANE CODE \/ \/ \/ \/ \/ \/ \/
2834	global expgui entryvar entrybox entrycmd
2835	frame $expgui(phaseFrame).top
2836	set frameLatt [frame $expgui(phaseFrame).frameLatt]
2837	# This is a big frame in the Phase notebook pane to hold atomic data.
2838	set fbig [frame $expgui(phaseFrame).fbig -width 180 \
2839	-relief raised -borderwidth 4 -class Coord]
2840	# This is a frame just below the big frame: for edits
2841	set frame3 [frame $expgui(phaseFrame).frame3 -width 100 \
2842	-relief raised -borderwidth 4 -bg $expgui(bkgcolor1)]
2843
2844	grid $expgui(phaseFrame).top -sticky news -row 0 -column 0
2845	grid $frameLatt -sticky news -row 2 -column 0
2846	grid $fbig -sticky news -row 3 -column 0
2847	# give extra space to the atoms box
2848	grid columnconfigure $expgui(phaseFrame) 0 -weight 1
2849	grid rowconfigure $expgui(phaseFrame) 3 -weight 1
2850	grid $frame3 -sticky news -row 4 -column 0
2851	grid columnconfigure $expgui(phaseFrame) 0 -weight 1
2852	grid rowconfigure $expgui(phaseFrame) 3 -weight 1
2853	grid [frame $expgui(phaseFrame).top.ps] -column 0 -row 0 -sticky w
2854	# this is where the buttons will go
2855	pack [label $expgui(phaseFrame).top.ps.0 -text "No Phases"] -side left
2856
2857	grid [label $expgui(phaseFrame).top.lA -text title: \
2858	-fg blue ] -column 1 -row 0 -sticky e
2859	grid [entry $expgui(phaseFrame).top.lB -textvariable entryvar(phasename) \
2860	-fg blue -width 45] -column 2 -row 0 -sticky e
2861	grid columnconfigure $expgui(phaseFrame).top 1 -weight 1
2862	# ------------- Lattice Parameter Box ------------------
2863	set row 0
2864	foreach col {2 4 6} var {a b c} lbl {a b c} {
2865	grid [label $frameLatt.l$var -text $lbl] \
2866	-column $col -row $row -padx 5 -sticky e
2867	incr col
2868	grid [entry $frameLatt.e$var -textvariable entryvar($var) -width 10] \
2869	-column $col -row $row -padx 5
2870	set entrybox($var) $frameLatt.e$var
2871	}
2872	incr row
2873	foreach col {2 4 6} var {alpha beta gamma} lbl {a b g} {
2874	grid [label $frameLatt.l$var -text $lbl] \
2875	-column $col -row $row -padx 5 -sticky e
2876	set font [$frameLatt.l$var cget -font]
2877	$frameLatt.l$var config -font "Symbol [lrange $font 1 end]"
2878
2879	incr col
2880	grid [entry $frameLatt.e$var -textvariable entryvar($var) -width 10] \
2881	-column $col -row $row -padx 5
2882	set entrybox($var) $frameLatt.e$var
2883	}
2884
2885	grid [label $frameLatt.lr -text "Refine Cell"] -column 8 -row 0 -padx 5 -sticky e
2886	grid [label $frameLatt.ld -text "Cell damping"] -column 8 -row 1 -padx 5 -sticky e
2887	set cFlag [checkbutton $frameLatt.c -text "" -variable entryvar(cellref)]
2888	grid $cFlag -column 9 -row 0 -padx 5 -sticky e
2889	tk_optionMenu $frameLatt.om entryvar(celldamp) 0 1 2 3 4 5 6 7 8 9
2890	grid $frameLatt.om -column 9 -row 1 -padx 5 -sticky e
2891	grid [label $frameLatt.phasetype -textvariable expgui(phasetype) -fg blue] \
2892	-column 1 -row 0 -rowspan 2
2893	if [file executable $expgui(exptool)] {
2894	grid [button $expgui(phaseFrame).frameLatt.newp \
2895	-text "Add\nPhase" -padx 1.5m -command MakeAddPhaseBox \
2896	] -column 0 -row 0 -rowspan 2 -sticky w
2897	}
2898	grid columnconfig $frameLatt 1 -weight 1
2899	grid columnconfig $frameLatt 0 -weight 1
2900	#-------------- Begin Atom Coordinates Box ------------------------------
2901	grid [listbox $fbig.title -height 1 -relief flat \
2902	-exportselection 0 -bg lightgrey -fg black \
2903	-selectforeground black -selectbackground lightgrey] \
2904	-row 0 -column 0 -sticky ew
2905	set expgui(atomtitle) $fbig.title
2906	bind $expgui(atomtitle) <Button-1> {
2907	set i [lsearch {number type mult x y z occupancy} $expgui(asorttype)]
2908	incr i
2909	set expgui(asorttype) [lindex {number type mult x y z occupancy number} $i]
2910	DisplayAllAtoms
2911	}
2912	bind $expgui(atomtitle) <Button-3> {set expgui(asorttype) number; DisplayAllAtoms}
2913
2914	$expgui(atomtitle) configure -selectmode extended
2915	grid [listbox $fbig.lbox -height 10 \
2916	-exportselection 0 \
2917	-xscrollcommand " $fbig.bscr set"\
2918	-yscrollcommand " $fbig.rscr set"\
2919	] -row 1 -column 0 -sticky news
2920	set expgui(atomlistbox) $fbig.lbox
2921	$expgui(atomlistbox) configure -selectmode extended
2922	grid [scrollbar $fbig.bscr -orient horizontal \
2923	-command "move2boxesX \" $fbig.title $fbig.lbox \" " \
2924	] -row 2 -column 0 -sticky ew
2925	grid [scrollbar $fbig.rscr -command "$fbig.lbox yview" \
2926	] -row 1 -column 1 -sticky ns
2927	# give extra space to the atoms box
2928	grid columnconfigure $fbig 0 -weight 1
2929	grid rowconfigure $fbig 1 -weight 1
2930
2931	# BIND mouse in editbox
2932	bind $expgui(atomlistbox) <ButtonRelease-1> editRecord
2933	bind $expgui(atomlistbox) <Button-3> SelectAllAtoms
2934
2935	#-------------- End Atoms Section ---------------------------------
2936
2937	# --------------------------- Begin Edit Box ------------------------
2938	grid [set expgui(EditingAtoms) [label $frame3.top -bg $expgui(bkgcolor1) -fg blue]] \
2939	-column 0 -row 0 -padx 2 -pady 3 -columnspan 10 -sticky w
2940	if [file executable $expgui(exptool)] {
2941	button $frame3.newa -text "Add New Atoms" \
2942	-bg $expgui(bkgcolor1) -highlightthickness 0 \
2943	-command {MakeAddAtomsBox $expgui(curPhase)}
2944	grid $frame3.newa -column 11 -row 0
2945	}
2946	button [set expgui(atomxform) $frame3.xa] \
2947	-bg $expgui(bkgcolor1) -highlightthickness 0 \
2948	-command {MakeXformAtomsBox $expgui(curPhase)}
2949	grid $expgui(atomxform) -column 11 -row 1 -sticky ew
2950
2951	set f3l1 [label $frame3.l1 -text "Refinement Flags:" -bg $expgui(bkgcolor1)]
2952	grid $f3l1 -column 0 -row 1 -padx 2 -sticky nsw -pady 3
2953	foreach lbl {X U F} var {xref uref fref} col {1 2 3} {
2954	grid [checkbutton $frame3.cf$col \
2955	-text $lbl -variable entryvar($var) \
2956	-bg $expgui(bkgcolor1) -highlightthickness 0 \
2957	-activebackground $expgui(bkgcolor1)] \
2958	-column $col -row 1 -padx 4 -pady 3 -sticky w
2959	}
2960	set f3l4 [label $frame3.l4 -text " Damping:" -bg $expgui(bkgcolor1)]
2961	grid $f3l4 -column 4 -row 1 -padx 2 -sticky nsw -pady 3
2962
2963	set col 4
2964	foreach var {xdamp udamp fdamp} num {2 3 4} lbl {X U F} {
2965	grid [label $frame3.lom$num -text $lbl \
2966	-bg $expgui(bkgcolor1)] \
2967	-column [incr col] -row 1 -padx 2 -pady 3 -sticky w
2968	tk_optionMenu $frame3.om$num entryvar($var) 0 1 2 3 4 5 6 7 8 9
2969	$frame3.om$num config -highlightthickness 0
2970	grid $frame3.om$num -column [incr col] -row 1 -padx 2 -pady 3 -sticky w
2971	}
2972	set expgui(atomreflbl) "$frame3.l1 $frame3.l4 $frame3.lom2 $frame3.lom3 $frame3.lom4 "
2973	set expgui(atomref) "$frame3.cf1 $frame3.cf2 $frame3.cf3 $frame3.om2 $frame3.om3 $frame3.om4"
2974
2975	set coords [frame $frame3.coords -width 100 -borderwidth 0 -bg $expgui(bkgcolor1)]
2976	grid $coords -column 0 -row 6 -columnspan 12 -sticky nsew
2977
2978	set f3l1 [label $frame3.coords.l1 -text "Label" -bg $expgui(bkgcolor1)]
2979	grid $f3l1 -column 0 -row 4 -padx 2 -sticky nsw -pady 3
2980	set expgui(atomlabels) $f3l1
2981
2982	set f3e1 [entry $frame3.coords.e1 -textvariable entryvar(label) -width 6]
2983	grid $f3e1 -column 1 -row 4 -padx 2 -sticky nsw -pady 3
2984	set expgui(atomentry) $f3e1
2985
2986	set f3l8 [label $frame3.coords.l8 -text "Coordinates" -bg $expgui(bkgcolor1)]
2987	grid $f3l8 -column 2 -row 4 -padx 2 -sticky nsw -pady 3
2988	lappend expgui(atomlabels) $f3l8
2989	set f3l11 [label $frame3.coords.l11 -text "Occupancy" -bg $expgui(bkgcolor1)]
2990	grid $f3l11 -column 6 -row 4 -padx 2 -sticky nsw -pady 3
2991	lappend expgui(atomlabels) $f3l11
2992
2993	foreach var {x y z frac} col {3 4 5 7} {
2994	set entrybox($var) [entry $frame3.coords.e$var \
2995	-textvariable entryvar($var) -width 10]
2996	grid $entrybox($var) -column $col -row 4 -padx 2 -sticky nsw -pady 3
2997	lappend expgui(atomentry) $entrybox($var)
2998	}
2999
3000
3001	set f3f31 [frame $frame3.f3f31 -width 100 -borderwidth 0 -bg $expgui(bkgcolor1)]
3002	grid $f3f31 -column 0 -row 7 -columnspan 12
3003	set expgui(anisolabels) {}
3004	foreach lbl {13 14 15 16 17 18} txt {Uiso U22 U33 U12 U13 U23} {
3005	lappend expgui(anisolabels) [\
3006	label $f3f31.l$lbl -text $txt -bg $expgui(bkgcolor1)
3007	]
3008	}
3009	set expgui(anisoentry) {}
3010	foreach i {e13 e14 e15 e16 e17 e18} var {U11 U22 U33 U12 U13 U23} {
3011	lappend expgui(anisoentry) [\
3012	entry $f3f31.$i -textvariable entryvar($var) \
3013	-width 10]
3014	set entrybox($var) $f3f31.$i
3015	}
3016
3017	set col 0
3018	foreach item1 $expgui(anisolabels) item2 $expgui(anisoentry) {
3019	grid $item1 -column $col -row 0 -sticky nsw -pady 3
3020	incr col
3021	grid $item2 -column $col -row 0 -sticky nsw -pady 3
3022	incr col
3023	}
3024	# --------------------------- End Edit Box -------------------------
3025
3026	#/\ /\ /\ /\ /\ /\ /\ END OF PHASE PANE CODE /\ /\ /\ /\ /\ /\ /\ /\ /
3027	# resize in case the pane needs more space
3028	ResizeNotebook
3029	}
3030
3031	#-----------------------------------------------------------------------------
3032	proc MakeHistPane {} {
3033	#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
3034	global expgui
3035
3036	grid columnconfigure $expgui(histFrame) 0 -weight 1
3037	grid rowconfigure $expgui(histFrame) 1 -weight 1
3038	grid rowconfigure $expgui(histFrame) 2 -weight 1
3039	grid rowconfigure $expgui(histFrame) 3 -weight 1
3040
3041	grid [frame $expgui(histFrame).hs -class HistList] \
3042	-column 0 -row 0 -rowspan 10 -sticky nsew
3043	MakeHistBox $expgui(histFrame).hs
3044	bind $expgui(histFrame).hs.lbox <ButtonRelease-1> {
3045	set expgui(curhist) [$expgui(histFrame).hs.lbox curselection]
3046	DisplayHistogram
3047	}
3048	bind $expgui(histFrame).hs.lbox <Button-3> {
3049	if $expgui(globalmode) {
3050	$expgui(histFrame).hs.lbox selection set 0 end
3051	set expgui(curhist) [$expgui(histFrame).hs.lbox curselection]
3052	DisplayHistogram
3053	}
3054	}
3055
3056	frame $expgui(histFrame).top -borderwidth 4 -relief groove
3057	grid [label $expgui(histFrame).top.txt] -row 0 -column 0
3058	if $expgui(haveBW) {
3059	foreach item {backBox diffBox} num {2 3} \
3060	title {Background "Diffractometer Constants"} {
3061	TitleFrame $expgui(histFrame).$item \
3062	-borderwidth 4 -side left -relief groove -text $title
3063	set expgui($item) [$expgui(histFrame).$item getframe]
3064	grid $expgui(histFrame).$item -column 1 -row $num -sticky nsew
3065	grid rowconfigure $expgui(histFrame) $num -minsize 100
3066	}
3067	} else {
3068	foreach item {backBox diffBox} num {1 2} \
3069	title {Background "Diffractometer Constants"} {
3070	frame $expgui(histFrame).$item -borderwidth 4 -relief groove
3071	grid $expgui(histFrame).$item -column 1 -row $num -sticky nsew
3072	set expgui($item) $expgui(histFrame).$item
3073	grid [label $expgui(histFrame).$item.title -text $title] \
3074	-row 0 -column 0 -columnspan 10 -sticky nw
3075	}
3076	}
3077	grid [frame $expgui(histFrame).bb] -column 1 -row 6
3078	if [file executable $expgui(exptool)] {
3079	button $expgui(histFrame).bb.newh -text "Add New\nHistogram" \
3080	-command MakeAddHistBox
3081	grid $expgui(histFrame).bb.newh -column 0 -row 1
3082	}
3083	if [file exists [file join $expgui(scriptdir) excledt]] {
3084	button $expgui(histFrame).bb.excl \
3085	-text "Set Data Limits &\nExcluded Regions" -command excledit
3086	grid $expgui(histFrame).bb.excl -column 1 -row 1
3087	}
3088	button $expgui(histFrame).bb.use -text "Set Histogram\nUse Flags" \
3089	-command SetHistUseFlags
3090	grid $expgui(histFrame).bb.use -column 2 -row 1
3091
3092	# BACKGROUND information.
3093	# <<<<<<<<<<<<<<<<<<<<<<<<< BACKGROUND <<<<<<<<<<<<<<<<<<<<<
3094	grid [frame $expgui(backBox).frm1 ] -row 0 -column 0 -columnspan 11
3095	grid [label $expgui(backBox).frm1.lBGType \
3096	-textvariable expgui(backtypelbl)] \
3097	-row 1 -column 0 -sticky nws -padx 2 -pady 3
3098	grid [label $expgui(backBox).frm1.lBGTerms \
3099	-textvariable expgui(backtermlbl)] \
3100	-row 1 -column 1 -sticky nws -padx 2 -pady 3
3101	grid [button $expgui(backBox).frm1.edit -textvariable expgui(bkglbl) \
3102	-command editbackground] \
3103	-row 1 -column 2 -columnspan 3 -sticky w -padx 2 -pady 3
3104	grid [frame $expgui(backBox).frm2 ] \
3105	-row 1 -column 0 -columnspan 11 -sticky e
3106	grid [label $expgui(backBox).frm2.lfBG -text " Refine background" ] \
3107	-row 2 -column 1 -sticky news -padx 4 -pady 3
3108	grid [checkbutton $expgui(backBox).frm2.rfBG -text "" \
3109	-variable entryvar(bref) ] \
3110	-row 2 -column 2 -sticky news -padx 4 -pady 3
3111	grid [label $expgui(backBox).frm2.lBGDamp -text Damping ] \
3112	-row 2 -column 3 -sticky w -padx 2 -pady 3
3113	tk_optionMenu $expgui(backBox).frm2.om entryvar(bdamp) 0 1 2 3 4 5 6 7 8 9
3114	grid $expgui(backBox).frm2.om \
3115	-row 2 -column 4 -sticky news -padx 4 -pady 3 -sticky e
3116	#^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^END OF HISTOGRAM PANE CODE ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^
3117	# insert the histograms & resize in case the pane needs more space
3118	sethistlist
3119	ResizeNotebook
3120	}
3121	###############################################################################
3122	proc MakeScalingPane {} {
3123	#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
3124	global expgui entryvar entrybox
3125
3126	pack [frame $expgui(fracFrame).hs -class HistList] \
3127	-side left -expand y -fill both
3128	MakeHistBox $expgui(fracFrame).hs
3129	bind $expgui(fracFrame).hs.lbox <ButtonRelease-1> {
3130	set expgui(curhist) [$expgui(fracFrame).hs.lbox curselection]
3131	DisplayFrac
3132	}
3133	bind $expgui(fracFrame).hs.lbox <Button-3> {
3134	if $expgui(globalmode) {
3135	$expgui(fracFrame).hs.lbox selection set 0 end
3136	set expgui(curhist) [$expgui(fracFrame).hs.lbox curselection]
3137	DisplayFrac
3138	}
3139	}
3140
3141	pack [frame $expgui(fracFrame).f1] -fill both -expand true
3142	# Create a large canvas area containing a frame for each phase in the data set.
3143	# The canvas and vertical scrollbar are inside a frame called f1
3144	if $expgui(haveBW) {
3145	TitleFrame $expgui(fracFrame).f1.scaleBox \
3146	-borderwidth 4 -text "Scale Factor"
3147	# -borderwidth 4 -width 600 -height 100 -label "Scale Factor"
3148	grid $expgui(fracFrame).f1.scaleBox -column 0 -row 0 -sticky nsew -columnspan 2
3149	set expgui(scaleBox) [$expgui(fracFrame).f1.scaleBox getframe]
3150	grid [label $expgui(scaleBox).histSFLabel -text Scale] \
3151	-row 1 -column 0 -sticky nws -padx 2 -pady 3
3152	} else {
3153	frame $expgui(fracFrame).f1.scaleBox -borderwidth 4 -relief groove
3154	grid $expgui(fracFrame).f1.scaleBox -column 0 -row 0 -sticky nsew -columnspan 2
3155	set expgui(scaleBox) $expgui(fracFrame).f1.scaleBox
3156	grid [label $expgui(scaleBox).histSFLabel -text "Scale Factor"] \
3157	-row 1 -column 0 -sticky nws -padx 2 -pady 3
3158	}
3159	grid [entry $expgui(scaleBox).ent1 -textvariable entryvar(scale) -width 15] \
3160	-row 1 -column 1 -sticky ew -padx 4 -pady 3
3161	set entrybox(scale) $expgui(scaleBox).ent1
3162
3163	button $expgui(scaleBox).but1 -text "Set Globally" \
3164	-command "editglobalparm histinfo scale {Scale Factor}"
3165
3166	grid [label $expgui(scaleBox).histSFRLabel -text " Refine"] \
3167	-row 1 -column 2 -sticky nws -padx 2 -pady 3
3168	grid [checkbutton $expgui(scaleBox).rf -variable entryvar(sref)] \
3169	-row 1 -column 3 -sticky news -padx 4 -pady 3
3170	grid [label $expgui(scaleBox).lD1 -text "Damping"] \
3171	-row 1 -column 4 -sticky w -padx 2 -pady 3
3172	tk_optionMenu $expgui(scaleBox).om entryvar(sdamp) 0 1 2 3 4 5 6 7 8 9
3173	grid $expgui(scaleBox).om \
3174	-row 1 -column 5 -sticky news -padx 4 -pady 3
3175	grid columnconfigure $expgui(scaleBox) 6 -weight 1
3176
3177	if $expgui(haveBW) {
3178	grid [TitleFrame $expgui(fracFrame).f1.phaseFrac -bd 4 \
3179	-text "Phase Fractions" -relief groove] \
3180	-sticky news -row 1 -column 0 -columnspan 2
3181	set PhaseFractBox [$expgui(fracFrame).f1.phaseFrac getframe]
3182	} else {
3183	set PhaseFractBox $expgui(fracFrame).f1
3184	}
3185	grid columnconfigure $expgui(fracFrame).f1 0 -weight 1
3186	grid rowconfigure $expgui(fracFrame).f1 1 -weight 1
3187
3188	grid [set expgui(FracBox) [canvas $PhaseFractBox.fracBox \
3189	-scrollregion {0 0 5000 500} \
3190	-yscrollcommand "$PhaseFractBox.yscroll set" \
3191	-width 500 -height 350 -bg lightgrey]] \
3192	-sticky news -row 1 -column 0
3193	grid [scrollbar $PhaseFractBox.yscroll \
3194	-command "$expgui(FracBox) yview" \
3195	-orient vertical] \
3196	-sticky ns -row 1 -column 1
3197	frame $expgui(FracBox).f -bd 0
3198	$expgui(FracBox) create window 0 0 -anchor nw -window $expgui(FracBox).f
3199
3200	# the rest of the page is created in DisplayFrac
3201
3202	# insert the histograms & resize in case the pane needs more space
3203	sethistlist
3204	ResizeNotebook
3205	# ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ END OF SCALING PANE CODE ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^
3206	}
3207	###############################################################################
3208	proc MakeProfilePane {} {
3209	global expgui
3210	# 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
3211	pack [frame $expgui(profFrame).hs -class HistList] \
3212	-side left -expand y -fill both
3213	MakeHistBox $expgui(profFrame).hs
3214	bind $expgui(profFrame).hs.lbox <ButtonRelease-1> {
3215	set expgui(curhist) [$expgui(profFrame).hs.lbox curselection]
3216	DisplayProfile
3217	}
3218	bind $expgui(profFrame).hs.lbox <Button-3> {
3219	if $expgui(globalmode) {
3220	$expgui(profFrame).hs.lbox selection set 0 end
3221	set expgui(curhist) [$expgui(profFrame).hs.lbox curselection]
3222	DisplayProfile
3223	}
3224	}
3225
3226	# Create a large canvas area containing a frame for each phase in the data set.
3227	# The canvas and vertical scrollbar are inside a frame called f1
3228	pack [frame $expgui(profFrame).f1] -fill both -expand true
3229	grid [set expgui(ProfileBox) [canvas $expgui(profFrame).f1.profileBox \
3230	-scrollregion {0 0 5000 500} -width 500 -height 350 -bg lightgrey]] \
3231	-sticky news -row 0 -column 0
3232	grid [scrollbar $expgui(profFrame).f1.yscroll -orient vertical] \
3233	-sticky ns -row 0 -column 1
3234
3235	$expgui(ProfileBox) config -yscrollcommand "$expgui(profFrame).f1.yscroll set"
3236	$expgui(profFrame).f1.yscroll config -command { $expgui(ProfileBox) yview }
3237
3238	grid columnconfigure $expgui(profFrame).f1 1 -weight 1
3239	grid rowconfigure $expgui(profFrame).f1 0 -weight 1
3240	frame $expgui(ProfileBox).f -bd 0
3241	$expgui(ProfileBox) create window 0 0 -anchor nw -window $expgui(ProfileBox).f
3242
3243	# insert the histograms & resize in case the pane needs more space
3244	sethistlist
3245	ResizeNotebook
3246	# ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ END OF PROFILE PANE CODE ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^
3247	}
3248
3249	##############################################################################
3250	# 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
3251	array set printopts {
3252	0 "Print the reciprocal metric tensor changes"
3253	1 "Print the correlation matrix"
3254	2 "Print the Least-Squares matrices and vectors"
3255	4 "Print the linear constraint matrices"
3256	5 "Print the applied shifts and shift factors"
3257	6 "Print the reciprocal metric tensor Var-Covar terms"
3258	7 "Print all parameters for each cycle"
3259	8 "Print summary shift/esd data after last cycle"
3260	9 "Print zero/unit pole figure constraint terms"
3261	}
3262	pack [frame $expgui(lsFrame).hs -class HistList] \
3263	-side left -expand y -fill both
3264	MakeHistBox $expgui(lsFrame).hs
3265	bind $expgui(lsFrame).hs.lbox <ButtonRelease-1> {
3266	set expgui(curhist) [$expgui(lsFrame).hs.lbox curselection]
3267	SetupExtractHist
3268	}
3269	bind $expgui(lsFrame).hs.lbox <Button-3> {
3270	if $expgui(globalmode) {
3271	$expgui(lsFrame).hs.lbox selection set 0 end
3272	set expgui(curhist) [$expgui(lsFrame).hs.lbox curselection]
3273	SetupExtractHist
3274	}
3275	}
3276
3277	pack [frame $expgui(lsFrame).f1] -fill both -expand true
3278	set row 0
3279	grid [label $expgui(lsFrame).f1.his1 -pady 6 -text "Last History:"] -row $row -column 0
3280	grid [label $expgui(lsFrame).f1.his2 -relief raised -bd 2 -pady 6 \
3281	-textvariable expgui(last_History)] \
3282	-row $row -column 1 -columnspan 5 -sticky w
3283	incr row
3284	grid [label $expgui(lsFrame).f1.tit1 -pady 6 -text "Title:"] -row $row -column 0
3285	grid [entry $expgui(lsFrame).f1.tit2 \
3286	-textvariable entryvar(title) -width 48] \
3287	-row $row -column 1 -columnspan 5 -sticky w
3288	set entrycmd(title) "expinfo title"
3289
3290	incr row
3291	grid rowconfigure $expgui(lsFrame).f1 $row -weight 1
3292	incr row
3293	grid [frame $expgui(lsFrame).f1.b -bd 4 -relief groove] \
3294	-row $row -column 0 -columnspan 2 -pady 3 -sticky s
3295	grid [label $expgui(lsFrame).f1.b.lcyc -text "Number of Cycles"] -row 0 -column 0
3296	grid [entry $expgui(lsFrame).f1.b.ecyc -width 3 \
3297	-textvariable entryvar(cycles)] -row 0 -column 1
3298	set entrybox(cycles) $expgui(lsFrame).f1.b.ecyc
3299
3300	grid [frame $expgui(lsFrame).f1.cv -bd 4 -relief groove] \
3301	-row $row -column 2 -sticky ew
3302	grid [label $expgui(lsFrame).f1.cv.l -text "Convgerence Criterion"] \
3303	-row 0 -column 0 -columnspan 2
3304	grid [label $expgui(lsFrame).f1.cv.v -textvariable expgui(convlbl)] -row 1 -column 0
3305	grid [scale $expgui(lsFrame).f1.cv.s -orient horizontal \
3306	-from -200 -to 200 -showvalue 0 -command SetConv -resolution 10 \
3307	-variable expgui(convg)] -row 1 -column 1
3308
3309	incr row
3310	grid [menubutton $expgui(lsFrame).f1.lprint -textvariable expgui(printopt) \
3311	-menu $expgui(lsFrame).f1.lprint.menu -bd 4 -relief raised \
3312	] -row $row -column 0 -columnspan 2
3313	menu $expgui(lsFrame).f1.lprint.menu
3314	foreach num [lsort [array names printopts]] {
3315	$expgui(lsFrame).f1.lprint.menu add checkbutton \
3316	-label "$printopts($num) ([expr int(pow(2,$num))])"\
3317	-variable entryvar(printopt$num)
3318	}
3319
3320	grid [frame $expgui(lsFrame).f1.marq -bd 4 -relief groove] \
3321	-row $row -column 2 -sticky ew
3322	grid [label $expgui(lsFrame).f1.marq.l -text "Marquardt Damping"] \
3323	-row 0 -column 0 -columnspan 2
3324	grid [label $expgui(lsFrame).f1.marq.v -textvariable expgui(marq)] \
3325	-row 1 -column 0
3326	grid [scale $expgui(lsFrame).f1.marq.s -orient horizontal \
3327	-from 1.0 -to 9.99 -showvalue 0 -command SetMarq -resolution 0.01 \
3328	-variable expgui(marq)] -row 1 -column 1
3329
3330	incr row
3331	grid rowconfigure $expgui(lsFrame).f1 $row -weight 1
3332
3333	incr row
3334	if {$expgui(haveBW)} {
3335	grid [TitleFrame $expgui(lsFrame).f1.a -bd 4 -relief groove \
3336	-text "Reflection Intensity Extraction" \
3337	] -row $row -column 0 -columnspan 6
3338	set expgui(FobsExtractFrame) [$expgui(lsFrame).f1.a getframe]
3339	} else {
3340	grid [frame $expgui(lsFrame).f1.a -bd 4 -relief groove \
3341	] -row $row -column 0 -columnspan 6
3342	set expgui(FobsExtractFrame) $expgui(lsFrame).f1.a
3343	}
3344
3345	grid [frame $expgui(FobsExtractFrame).c -bd 4 -relief groove] \
3346	-row 0 -column 8 -columnspan 3 -sticky ens
3347	grid [label $expgui(FobsExtractFrame).c.fol -text "Extract Fobs"] \
3348	-row 0 -column 2
3349	grid [checkbutton $expgui(FobsExtractFrame).c.foc \
3350	-variable entryvar(fobsextract)] -row 0 -column 3
3351
3352	grid [frame $expgui(FobsExtractFrame).d -bd 4 -relief groove] \
3353	-row 0 -column 3 -columnspan 5 -sticky ens
3354	grid [label $expgui(FobsExtractFrame).d.fol -text "LeBail damping"] \
3355	-row 0 -column 2
3356	tk_optionMenu $expgui(FobsExtractFrame).d.d entryvar(LBdamp) \
3357	0 1 2 3 4 5 6 7 8 9
3358	grid $expgui(FobsExtractFrame).d.d -row 0 -column 3
3359	incr row
3360	grid rowconfigure $expgui(lsFrame).f1 $row -weight 1
3361
3362
3363
3364	foreach num {1 2 3 4 5 6 7 8 9} {
3365	grid [label $expgui(FobsExtractFrame).l$num -text $num] -row 1 -column $num
3366	grid [radiobutton $expgui(FobsExtractFrame).cc$num \
3367	-command "HistExtractSet $num" \
3368	-variable expgui(Fextract$num) -value 0] \
3369	-row 2 -column $num
3370	grid [radiobutton $expgui(FobsExtractFrame).ca$num \
3371	-command "HistExtractSet $num" \
3372	-variable expgui(Fextract$num) -value 1] \
3373	-row 3 -column $num
3374	grid [radiobutton $expgui(FobsExtractFrame).cb$num \
3375	-command "HistExtractSet $num" \
3376	-variable expgui(Fextract$num) -value 2] \
3377	-row 4 -column $num
3378	}
3379	set expgui(ExtractSettingsRadiobuttons) $expgui(FobsExtractFrame).cc
3380	lappend expgui(ExtractSettingsRadiobuttons) $expgui(FobsExtractFrame).ca
3381	lappend expgui(ExtractSettingsRadiobuttons) $expgui(FobsExtractFrame).cb
3382
3383	grid [label $expgui(FobsExtractFrame).t \
3384	-text "Extraction\nMethod" -anchor c] \
3385	-column 0 -row 0 -sticky n
3386	grid [label $expgui(FobsExtractFrame).t0 -text "(Phase #)" -anchor c] \
3387	-column 10 -row 1 -sticky w
3388	grid [label $expgui(FobsExtractFrame).t1 -text "Rietveld" -anchor c] -column 0 -row 2
3389	grid [label $expgui(FobsExtractFrame).t2 -text "F(calc) Weighted" -anchor c] -column 0 -row 3
3390	grid [label $expgui(FobsExtractFrame).t3 -text "Equally Weighted" -anchor c] -column 0 -row 4
3391	grid [label $expgui(FobsExtractFrame).t2a -text "(Model biased)" -anchor c] -column 10 -row 3
3392	grid [label $expgui(FobsExtractFrame).t3a -text "(Le Bail method)" -anchor c] -column 10 -row 4
3393
3394	proc InitLSvars {} {
3395	global expgui
3396	set expgui(convg) [set expgui(convinit) [expinfo convg]]
3397	set expgui(convlbl) [format %5.2f [expr pow(10,$expgui(convg)/100.)]]
3398	set expgui(marq) [set expgui(marqinit) [expinfo marq]]
3399	}
3400	proc SetConv {x} {
3401	global expgui
3402	if {$x != $expgui(convinit) && $expgui(changed) <= 0} {
3403	incr expgui(changed)
3404	}
3405	if {$expgui(changed)} {expinfo convg set $x}
3406	set expgui(convlbl) [format %5.2f [expr {pow(10,$x/100.)}]]
3407	}
3408	proc SetMarq {x} {
3409	global expgui
3410	if {$x != $expgui(marqinit) && $expgui(changed) <= 0} {
3411	incr expgui(changed)
3412	}
3413	if {$expgui(changed)} {expinfo marq set $x}
3414	}
3415	# ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ END OF LS PANE CODE ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^
3416	#-------------------------------------------------------------------------
3417	#-------------------------------------------------------------------------
3418	#vvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvv THE MENU BAR vvvvvvvvvvvvvvvvvvvvvv
3419
3420	#---- file menu button
3421	menubutton $expgui(fm).file -text File -menu $expgui(fm).file.menu
3422	menu $expgui(fm).file.menu
3423	if $expgui(debug) {
3424	$expgui(fm).file.menu add command -label "Reset" -command "reset"
3425	}
3426	if {$expgui(shell)} {
3427	$expgui(fm).file.menu add command -label "Open" -command readnewexp
3428	$expgui(fm).file.menu add command -label "expnam" -command readnewexp
3429	}
3430	$expgui(fm).file.menu add command -label "Save" -underline 0 \
3431	-command savearchiveexp
3432	foreach c {s S} {bind . <Alt-$c> [list savearchiveexp]}
3433	$expgui(fm).file.menu add command -label "Save As" \
3434	-command "SaveAsFile"
3435	$expgui(fm).file.menu add command -label "Reread .EXP file" \
3436	-command {rereadexp $expgui(expfile)}
3437
3438	#---- help menu button
3439	menubutton $expgui(fm).help -text Help -menu $expgui(fm).help.menu
3440	menu $expgui(fm).help.menu
3441	$expgui(fm).help.menu add command -command showhelp -underline 0 \
3442	-label "Help Summary"
3443	$expgui(fm).help.menu add command -command MakeWWWHelp \
3444	-label "Help on current pane"
3445	$expgui(fm).help.menu add command -command "MakeWWWHelp menu" \
3446	-label "Help on menu"
3447	foreach c {h H} {bind . <Alt-$c> [list showhelp]}
3448	# define help actions
3449	bind . <Key-F1> MakeWWWHelp
3450	$expgui(fm).help.menu add command -label "About..." -command About
3451	$expgui(fm).help.menu add command -label "Cite..." -command Cite
3452
3453	#---- options menu button
3454	menubutton $expgui(fm).option -text Options \
3455	-menu $expgui(fm).option.menu
3456	menu $expgui(fm).option.menu
3457
3458	if {$expgui(shell)} {
3459	$expgui(fm).option.menu add checkbutton -label "Archive EXP" \
3460	-variable expgui(archive)
3461	$expgui(fm).option.menu add checkbutton -label "Use DISAGL window" \
3462	-variable expgui(disaglSeparateBox)
3463	$expgui(fm).option.menu add checkbutton -label "Autoload EXP" \
3464	-variable expgui(autoexpload)
3465	$expgui(fm).option.menu add checkbutton -label "Iconify during GSAS" \
3466	-variable expgui(autoiconify)
3467	}
3468	$expgui(fm).option.menu add cascade -menu $expgui(fm).option.menu.asort \
3469	-label "Sort atoms by"
3470
3471	set expgui(asorttype) number
3472	menu $expgui(fm).option.menu.asort
3473	foreach opt {number type mult x y z occupancy} {
3474	$expgui(fm).option.menu.asort add radiobutton -command DisplayAllAtoms \
3475	-label $opt -value $opt -variable expgui(asorttype)
3476	}
3477
3478	$expgui(fm).option.menu add cascade -menu $expgui(fm).option.menu.hsort \
3479	-label "Sort histograms by"
3480
3481	set expgui(hsorttype) number
3482	menu $expgui(fm).option.menu.hsort
3483	$expgui(fm).option.menu.hsort add radiobutton -command sethistlist \
3484	-label number -value number -variable expgui(hsorttype)
3485	$expgui(fm).option.menu.hsort add radiobutton -command sethistlist \
3486	-label "Histogram type" -value type -variable expgui(hsorttype)
3487	$expgui(fm).option.menu.hsort add radiobutton -command sethistlist \
3488	-label "Bank #" -value bank -variable expgui(hsorttype)
3489	$expgui(fm).option.menu.hsort add radiobutton -command sethistlist \
3490	-label "Angle/Wavelength" -value angle -variable expgui(hsorttype)
3491
3492	#---- Global mode menu button
3493	$expgui(fm).option.menu add cascade -menu $expgui(fm).option.menu.editmode \
3494	-label "Multiple hist. selection"
3495	menu $expgui(fm).option.menu.editmode
3496	$expgui(fm).option.menu.editmode add radiobutton -label "Off" \
3497	-variable expgui(globalmode) -value 0 \
3498	-command sethistlist
3499	$expgui(fm).option.menu.editmode add radiobutton -label "All" \
3500	-variable expgui(globalmode) -value 6 \
3501	-command sethistlist
3502	$expgui(fm).option.menu.editmode add radiobutton -label "TOF" \
3503	-variable expgui(globalmode) -value 1 \
3504	-command sethistlist
3505	$expgui(fm).option.menu.editmode add radiobutton -label "CW Neutron" \
3506	-variable expgui(globalmode) -value 2 \
3507	-command sethistlist
3508	$expgui(fm).option.menu.editmode add radiobutton -label "Alpha12 Xray" \
3509	-variable expgui(globalmode) -value 3 \
3510	-command sethistlist
3511	$expgui(fm).option.menu.editmode add radiobutton -label "Monochromatic Xray" \
3512	-variable expgui(globalmode) -value 4 \
3513	-command sethistlist
3514	$expgui(fm).option.menu.editmode add radiobutton -label "Energy Disp Xray" \
3515	-variable expgui(globalmode) -value 5 \
3516	-command sethistlist
3517	$expgui(fm).option.menu.editmode add separator
3518	$expgui(fm).option.menu.editmode add checkbutton \
3519	-label "Group phases together" \
3520	-variable expgui(globalphasemode) \
3521	-command sethistlist
3522
3523	set expgui(globalmode) 0
3524	set expgui(globalphasemode) 1
3525
3526	if {$tcl_platform(platform) == "unix"} {
3527	$expgui(fm).option.menu add checkbutton -label "Override backspace" \
3528	-variable env(GSASBACKSPACE)
3529	}
3530
3531	$expgui(fm).option.menu add cascade -menu $expgui(fm).option.menu.font \
3532	-label "Screen font"
3533	menu $expgui(fm).option.menu.font
3534	foreach f {10 11 12 13 14 16 18 20 22} {
3535	$expgui(fm).option.menu.font add radiobutton \
3536	-command {SetTkDefaultOptions $expgui(font); ResizeFont .; ResizeNotebook} \
3537	-label $f -value $f -variable expgui(font) -font "Helvetica -$f"
3538	}
3539
3540	$expgui(fm).option.menu add checkbutton -label "Show EXPTOOL output" \
3541	-variable expgui(showexptool)
3542	$expgui(fm).option.menu add command -label "Save Options" \
3543	-command "SaveOptions"
3544
3545	pack $expgui(fm).file $expgui(fm).option -side left -in $expgui(fm)
3546
3547	if {$expgui(shell)} {
3548	foreach menu $expgui(menunames) {
3549	set m [string tolower $menu]
3550	pack [menubutton $expgui(fm).$m -text $menu \
3551	-menu $expgui(fm).$m.menu] -side left
3552	menu $expgui(fm).$m.menu
3553	}
3554	}
3555	pack $expgui(fm).help -side right -in $expgui(fm)
3556
3557	if {$expgui(shell)} {
3558	# add the commands in expgui_menulist
3559	foreach menu [array names expgui_menulist ] {
3560	foreach cmd $expgui_menulist($menu) {
3561	set action {}
3562	set opt {}
3563	catch {set action [lindex $expgui_cmdlist($cmd) 0]}
3564	catch {set opt [lindex $expgui_cmdlist($cmd) 2]}
3565	if {$expgui(debug) && $action == ""} {puts "blank command for $cmd"}
3566	if {$action != "" && $action != "-"} {
3567	eval $expgui(fm).$menu.menu add command \
3568	-label $cmd $opt -command [list [subst $action]]
3569	if {[lindex $opt 0] == "-underline"} {
3570	catch {
3571	set num [lindex $opt 1]
3572	set key [string range $cmd $num $num]
3573	bind . <Alt-[string tolower $key]> [subst $action]
3574	bind . <Alt-[string toupper $key]> [subst $action]
3575	}
3576	}
3577	}
3578	}
3579	}
3580	}
3581	# setup command help
3582	foreach cmd [array names expgui_cmdlist] {
3583	set help {}
3584	catch {set help [lindex $expgui_cmdlist($cmd) 1]}
3585	if {$help == ""} {
3586	if {$expgui(debug)} {puts "no help for $cmd"}
3587	} else {
3588	# remove
3589	regsub -all \x09 $help " " help
3590	# preserve blank lines
3591	regsub -all \x0A\x0A $help "AAA1234567890AAA" help
3592	regsub -all \x0A $help " " help
3593	regsub -all "AAA1234567890AAA" $help \x0A\x0A help
3594	regsub -all " +" $help " " help
3595	set expgui_helplist($cmd) [string trim $help]
3596	}
3597	}
3598	if {$expgui(shell)} {
3599	# set up button bar
3600	foreach cmd $expgui(buttonlist) {
3601	set action {}
3602	catch {set action [lindex $expgui_cmdlist($cmd) 0]}
3603	if {$expgui(debug) && $action == ""} {puts "blank command for $cmd"}
3604	if {$action != ""} {
3605	pack [eval button .bar.$cmd -bg beige -activebackground yellow \
3606	-text $cmd -command [list [subst $action]]] -side left
3607	}
3608	}
3609	}
3610
3611	$expgui(fm).file.menu add command -label "Exit" -underline 1 -command catchQuit
3612	foreach c {X x} {bind . <Alt-$c> [list catchQuit]}
3613	#^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ END OF MENU DEFINITION ^^^^^^^^^^^^^^^^^^^
3614
3615	# make the phase pane
3616	MakePhasePane
3617	# and the rest of the windows w/o BWidget
3618	if !$expgui(haveBW) {
3619	MakeHistPane
3620	MakeScalingPane
3621	MakeProfilePane
3622	}
3623
3624	# handle indirect exits
3625	wm protocol . WM_DELETE_WINDOW catchQuit
3626	bind . <Control-c> catchQuit
3627
3628	set expgui(curPhase) ""
3629	set expgui(pagenow) ""
3630	set expgui(curhist) {}
3631	set expgui(selectedatomlist) {}
3632
3633	loadexp $expgui(expfile)
3634
3635	# select the 1st phase
3636	SelectOnePhase [lindex $expmap(phaselist) 0]
3637	# select the first histogram in the list by default (if there are any)
3638	if {[llength $expmap(histlistboxcontents)] > 0} {
3639	set expgui(curhist) 0
3640	} else {
3641	set expgui(curhist) {}
3642	}
3643
3644	# execute any local commands for final initialization
3645	eval $expgui(initstring)
3646
3647	# resize the notebook to fit all the tabs and the largest page
3648	ResizeNotebook
3649
3650	RaisePage lsFrame
3651	if {[CountHistory] > 100} {
3652	DeleteHistoryRecords "This .EXP file has [CountHistory] history records\nErasing most will speed EXPGUI"
3653	}

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