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source: trunk/expgui @ 399

Last change on this file since 399 was 399, checked in by toby, 14 years ago
# on 2001/06/29 18:06:31, toby did: Add Marquardt, convergence, LeBail? damping to LS page bkgedit button to background edit dialog
Property rcs:author set to `toby` Property rcs:date set to `2001/06/29 18:06:31` Property rcs:lines set to `+90 -16` Property rcs:rev set to `1.44` Property rcs:state set to `Exp` Property svn:keywords set to `Author Date Revision Id`
File size: 126.5 KB

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1	#!/usr/local/bin/wish
2	# $Id: expgui 399 2009-12-04 23:05:31Z toby $
3	set expgui(Revision) {$Revision: 399 $ $Date: 2009-12-04 23:05:31 +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(coordfont) "--courier-bold-r-normal--12-"
81	set expgui(histfont) "--courier-bold-r-normal--12-"
82	set liveplot(hst) 1
83	set liveplot(legend) 1
84	set expgui(filesort) 1
85	set expgui(initstring) {}
86	# use a separate window for DISAGL (default)
87	set expgui(disaglSeparateBox) 1
88	set expgui(DefaultPeakType) 0
89	# default: keep current atoms when replacing a phase
90	set expgui(DeleteAllAtoms) 0
91	#=============================================================================
92	#----------------------------------------------------------------
93	# where are we?
94	set expgui(script) [info script]
95	# translate links -- go six levels deep
96	foreach i {1 2 3 4 5 6} {
97	if {[file type $expgui(script)] == "link"} {
98	set link [file readlink $expgui(script)]
99	if { [file pathtype $link] == "absolute" } {
100	set expgui(script) $link
101	} {
102	set expgui(script) [file dirname $expgui(script)]/$link
103	}
104	} else {
105	break
106	}
107	}
108	# fixup relative paths
109	if {[file pathtype $expgui(script)] == "relative"} {
110	set expgui(script) [file join [pwd] $expgui(script)]
111	}
112	set expgui(scriptdir) [file dirname $expgui(script) ]
113	set expgui(gsasdir) [file dirname $expgui(scriptdir)]
114	set expgui(gsasexe) [file join $expgui(gsasdir) exe]
115	set expgui(docdir) [file join $expgui(scriptdir) doc]
116	#----------------------------------------------------------------
117	lappend auto_path $expgui(scriptdir)
118	set expgui(havetix) 0
119	set expgui(haveBW) 1
120	# for debugging non-BWidget version set environment variable NOBWIDGET
121	catch {if $env(NOBWIDGET) {set expgui(haveBW) 0}}
122	if $expgui(haveBW) {
123	if [catch {package require BWidget}] {set expgui(haveBW) 0}
124	}
125	# get the notebook widget if not using BWidgets
126	if {!$expgui(haveBW)} {source [file join $expgui(scriptdir) notebook.tcl]}
127	#----------------------------------------------------------------
128	if [file exists [file join $expgui(scriptdir) opts.tcl]] {
129	source [file join $expgui(scriptdir) opts.tcl]
130	}
131	# fetch EXP file processing routines
132	source [file join $expgui(scriptdir) readexp.tcl]
133	# commands for running GSAS programs
134	source [file join $expgui(scriptdir) gsascmds.tcl]
135	# contents of GSAS menus
136	source [file join $expgui(scriptdir) gsasmenu.tcl]
137	# commands for adding phases, histograms & atoms
138	source [file join $expgui(scriptdir) addcmds.tcl]
139	# commands for preferred orientation
140	source [file join $expgui(scriptdir) orient.tcl]
141	#---------------------------------------------------------------------------
142	# override options with locally defined values
143	if [file exists [file join $expgui(scriptdir) localconfig]] {
144	source [file join $expgui(scriptdir) localconfig]
145	}
146	if [file exists [file join ~ .gsas_config]] {
147	source [file join ~ .gsas_config]
148	}
149	#---------------------------------------------------------------------------
150	# platform-specific code
151	if {$tcl_platform(platform) == "windows" \
152	&& $tcl_platform(os) == "Windows 95"} {
153	if [catch {package require winexec}] {
154	MyMessageBox -parent . -title "WINEXEC Error" \
155	-message "Error -- Unable to load the WINEXEC package. This is needed in Win95 machines" \
156	-icon error -type Quit -default quit \
157	-helplink "expgui_Win_readme.html Winexec"
158	destroy .
159	}
160	}
161	if {$tcl_platform(platform) == "windows"} {
162	# check the path -- can DOS use it?
163	if {[string first {\\} $expgui(script) ] != -1} {
164	MyMessageBox -parent . -title "Invalid Path" \
165	-message {Error -- You cannot run EXPGUI/GSAS from a network drive unless it is mapped to a "drive" (like F:). Use "Map network drive" to access this directory} \
166	-icon error -type {"Limp Ahead"} -default "limp ahead" \
167	-helplink "expgui_Win_readme.html NetPath"
168	}
169	#
170	set expgui(exptool) [file join $expgui(gsasexe) exptool.exe]
171	} else {
172	set expgui(exptool) [file join $expgui(gsasexe) exptool]
173	if [catch {set env(GSASBACKSPACE)}] {set env(GSASBACKSPACE) 1}
174	}
175	# do we have a PGPLOT fonts file?
176	# if it is in the "wrong" place/name -- make it "right"
177	if {![file exists [file join $expgui(gsasdir) pgl grfont.dat]] && \
178	[file exists [file join $expgui(gsasdir) fonts grfont.dat]]} {
179	catch {file mkdir [file join $expgui(gsasdir) pgl]}
180	file copy [file join $expgui(gsasdir) fonts grfont.dat] \
181	[file join $expgui(gsasdir) pgl grfont.dat]
182	}
183	# do we have a PGPLOT fonts file?
184	if {![file exists [file join $expgui(gsasdir) pgl grfont.dat]] && \
185	[file exists [file join $expgui(gsasdir) fonts pgfont.dat]]} {
186	catch {file mkdir [file join $expgui(gsasdir) pgl]}
187	file copy [file join $expgui(gsasdir) fonts pgfont.dat] \
188	[file join $expgui(gsasdir) pgl grfont.dat]
189	}
190	# do we have a PGPLOT fonts file?
191	if {![file exists [file join $expgui(gsasdir) pgl grfont.dat]] && \
192	[file exists [file join $expgui(gsasdir) pgl pgfont.dat]]} {
193	file copy [file join $expgui(gsasdir) pgl pgfont.dat] \
194	[file join $expgui(gsasdir) pgl grfont.dat]
195	}
196	if ![file exists [file join $expgui(gsasdir) pgl grfont.dat]] {
197	MyMessageBox -parent . -title "PGPLOT Error" \
198	-message "Warning -- Unable to find file GRFONT.DAT in [file join $expgui(gsasdir) pgl]. GSAS graphics will not work. Is GSAS correctly installed?" \
199	-icon warning -type {"Limp Ahead"} -default "Limp Ahead" \
200	-helplink "expguierr.html NoPGPLOT"
201	}
202	#---------------------------------------------------------------------------
203	if {$expgui(expfile) != ""} {
204	if ![file exists $expgui(expfile)] {
205	update
206	set ans [
207	MyMessageBox -parent . -title "File Open Error" \
208	-message "File [file tail $expgui(expfile)] does not exist in [file dirname $expgui(expfile)]. OK to create?" \
209	-icon question -type {"Select other" "Create"} -default "select other" \
210	-helplink "expguierr.html OpenErr"
211	]
212	if {[string tolower $ans] != "create"} {set expgui(expfile) {}}
213	}
214	}
215	if {$expgui(expfile) == ""} {
216	# center the parent window because the getExpFileName window
217	# will be centered above it.
218	wm withdraw .
219	set x [expr [winfo screenwidth .]/2 - [winfo reqwidth .]/2 ]
220	set y [expr [winfo screenheight .]/2 - [winfo reqheight .]/2]
221	wm geom . +$x+$y
222	wm deiconify .
223	# windows needed this update before when using tk_getOpenFile.
224	# I am not sure it is still needed.
225	update
226	#
227	set expgui(expfile) [getExpFileName old]
228	}
229	if {$expgui(expfile) == ""} exit
230	# you've been warned this .EXP does not exist!
231	if ![file exists $expgui(expfile)] {
232	# create an "empty" exp file
233	createexp $expgui(expfile) \
234	[getstring "title for experiment $expgui(expfile)" 60 0]
235	}
236	catch {cd [string trim [file dirname $expgui(expfile)]]}
237
238	#
239	# >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
240	# <<<<<<<<<< BEGINNING OF MAIN: GLOBAL AREA FOR DATA EXTRACTION >>>>>>>>>>>
241	# >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
242	# load exp file and set up dialogs
243	proc loadexp {expfile} {
244	global expgui expmap entryvar entrycmd tcl_platform
245	# is this a compressed archive file?
246	if {[string match {*.EXP.[0-9][0-9][0-9].gz} $expfile] && \
247	$tcl_platform(platform) == "unix"} {
248	regexp {.*.EXP} $expfile rootname
249	if {[auto_execok gunzip] == ""} {
250	# tno gunzip -- bail out
251	MyMessageBox -parent . -title "Cannot Load Archived File" \
252	-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" \
253	-icon error
254	return
255	}
256	set ans [MyMessageBox -parent . -title "Load Archived File" \
257	-message "Loading archived version of [file tail $rootname]. Do you want to overwrite $rootname or save the archived version under a new name?" \
258	-icon question -type "{Use New Name} Overwrite"\
259	-default {Use New Name} \
260	-helplink "expguierr.html LoadArchived"
261	]
262	set fmt [expload $expfile]
263	if {$fmt < 0} {
264	# read error
265	return
266	}
267	set expgui(changed) 1
268	set expfile $rootname
269	if {$ans == "use new name"} {
270	SaveAsFile
271	set expfile $expgui(expfile)
272	}
273	# is this an uncompressed archive file?
274	} elseif {[string match {*.EXP.[0-9][0-9][0-9]} $expfile] && \
275	$tcl_platform(platform) == "unix"} {
276	regexp {.*.EXP} $expfile rootname
277	set ans [MyMessageBox -parent . -title "Load Archived File" \
278	-message "Loading archived version of [file tail $rootname]. Do you want to overwrite $rootname or save the archived version under a new name?" \
279	-icon question -type "{Use New Name} Overwrite"\
280	-default {Use New Name} \
281	-helplink "expguierr.html LoadArchived"
282	]
283	set fmt [expload $expfile]
284	if {$fmt < 0} {
285	# read error
286	return
287	}
288	set expgui(changed) 1
289	set expfile $rootname
290	if {$ans == "use new name"} {
291	SaveAsFile
292	set expfile $expgui(expfile)
293	}
294	} else {
295	set exploadtime [time {set fmt [expload $expfile]}]
296	if $expgui(debug) {puts "expload $exploadtime"}
297	# if the file was not in the correct format, force a rewrite before use
298	if {$fmt < 0} {
299	# read error
300	return
301	} elseif {$fmt == 1} {
302	set expgui(changed) 0
303	} else {
304	set expgui(changed) 1
305	}
306	}
307	# force exp files to be upper case, force save if name changes
308	set filetail [file tail $expfile]
309	set filetailcaps [string toupper $filetail]
310	if {$tcl_platform(platform) == "unix" && $filetail != $filetailcaps} {
311	set expgui(changed) 1
312	}
313	if {[file dirname $expfile] == "."} {
314	set expgui(expfile) $filetailcaps
315	} else {
316	set expgui(expfile) [file join \
317	[file dirname $expfile] $filetailcaps]
318	}
319
320	mapexp
321	set expgui(expModifiedLast) 0
322	catch {
323	set expgui(expModifiedLast) [file mtime $expgui(expfile)]
324	}
325	set expgui(last_History) [string range [string trim [lindex [exphistory last] 1]] 0 50 ]
326	# set the window/icon title
327	wm title . "EXPGUI $expfile"
328	set expgui(titleunchanged) 1
329	wm iconname . [file tail $expfile]
330
331	# set the number of phases on the phase page
332	setphases
333
334	# disable the "global options" that don't make sense based on
335	# which histograms present
336	foreach num {1 2 3 4 5} {
337	set flag($num) 0
338	}
339	# save a list of the allowed modes, too
340	set expgui(AllowedHistSelectModes) {0 6}
341	foreach h $expmap(powderlist) {
342	if {[string range $expmap(htype_$h) 2 2] == "T"} {set flag(1) 1}
343	if {[string range $expmap(htype_$h) 1 2] == "NC"} {set flag(2) 1}
344	if {[string range $expmap(htype_$h) 1 2] == "XC" && \
345	[histinfo $h lam2] != 0.0} {set flag(3) 1}
346	if {[string range $expmap(htype_$h) 1 2] == "XC" && \
347	[histinfo $h lam2] == 0.0} {set flag(4) 1}
348	if {[string range $expmap(htype_$h) 1 2] == "XE"} {set flag(5) 1}
349	}
350	foreach num {1 2 3 4 5} \
351	lbl {TOF "CW Neutron" "Alpha12 Xray" "Monochromatic Xray" \
352	"Energy Disp Xray"} {
353	if $flag($num) {
354	$expgui(fm).option.menu.editmode entryconfigure $lbl -state normal
355	lappend expgui(AllowedHistSelectModes) $num
356	} else {
357	$expgui(fm).option.menu.editmode entryconfigure $lbl -state disabled
358	}
359	}
360	# disable traces on entryvar until we are ready
361	set entrycmd(trace) 0
362	trace vdelete entryvar w entvartrace
363
364	# propogate changes on the least squares page
365	set entryvar(cycles) [expinfo cycles]
366	set entrycmd(cycles) "expinfo cycles"
367	# set expgui(globalmode) 0
368	set expgui(printopt) "Print Options ([expinfo print])"
369	set entryvar(title) [expinfo title]
370	global printopts
371	foreach num [array names printopts] {
372	set entrycmd(printopt$num) "printsetting $num"
373	set entryvar(printopt$num) [printsetting $num]
374	}
375	# enable traces on entryvar
376	set entrycmd(trace) 1
377	trace variable entryvar w entvartrace
378
379	# set fo extraction on LS page
380	SetupExtractHist
381	# set convergence criterion
382	InitLSvars
383
384	# update the histogram list & update the page
385	sethistlist
386
387	# start checking for external changes
388	afterawhile
389	}
390
391	# called to reread the .EXP file
392	proc rereadexp {expfile} {
393	global expgui
394	if $expgui(changed) {
395	set decision [tk_dialog .instrSaveData {Save .EXP changes} \
396	{You have made changes to the Experiment. Rereading will cause the changes to be lost. Select an option:} \
397	{} 0 "Save and reread" "Reread without Save" "Cancel reread command"]
398	switch $decision {
399	0 { savearchiveexp }
400	1 { }
401	2 { return }
402	}
403	}
404	loadexp $expgui(expfile)
405	}
406
407	proc SaveAsFile {} {
408	global expgui
409	set newexpfile [getExpFileName new]
410	if {$newexpfile == ""} return
411	expwrite $newexpfile
412	set expgui(expfile) $newexpfile
413	catch {cd [string trim [file dirname $expgui(expfile)]]}
414	set expgui(changed) 0
415	set expgui(expModifiedLast) [file mtime $expgui(expfile)]
416	set expgui(last_History) [string range [string trim [lindex [exphistory last] 1]] 0 50 ]
417	# set the window/icon title
418	wm title . $expgui(expfile)
419	set expgui(titleunchanged) 1
420	wm iconname . [file tail $expgui(expfile)]
421	# set convergence criterion
422	InitLSvars
423	}
424
425	# called to read a different .EXP file
426	proc readnewexp {} {
427	global expgui expmap
428	if $expgui(changed) {
429	set decision [tk_dialog .instrSaveData {Save .EXP changes} \
430	{You have made changes to the Experiment. Reading a different file will cause the changes to be lost. Select an option:} \
431	{} 0 "Save and read" "Read without Save" "Cancel read command"]
432	switch $decision {
433	0 { savearchiveexp }
434	1 { }
435	2 { return }
436	}
437	}
438	set newexpfile [getExpFileName old]
439	if {$newexpfile == ""} return
440
441	# switch to the 1st page
442	RaisePage lsFrame
443
444	if ![file exists $newexpfile] {
445	# you've been warned this .EXP does not exist!
446	# create an "empty" exp file
447	createexp $newexpfile \
448	[getstring "title for experiment $newexpfile" 60 0]
449	}
450	set expgui(expfile) $newexpfile
451	catch {cd [string trim [file dirname $expgui(expfile)]]}
452	set expgui(globalmode) 0
453	loadexp $expgui(expfile)
454
455	# select the 1st phase
456	SelectOnePhase [lindex $expmap(phaselist) 0]
457	# select the first histogram in the list by default (if there are any)
458	if {[llength $expmap(histlistboxcontents)] > 0} {
459	set expgui(curhist) 0
460	} else {
461	set expgui(curhist) {}
462	}
463	if {[CountHistory] > 100} {
464	DeleteHistoryRecords "This .EXP file has [CountHistory] history records\nErasing most will speed EXPGUI"
465	}
466	}
467
468	#------------- set up data read/write layer ----------------------
469	# trace routine on entryvar
470	proc entvartrace {array elem action} {
471	global expgui entrycmd entryvar entrybox
472	if !$entrycmd(trace) return
473
474	catch {
475	if {$entrycmd($elem) == ""} return
476	incr expgui(changed)
477	if $expgui(debug) {puts "$entrycmd($elem) set $entryvar($elem) "}
478	if {$entrycmd($elem) == ""} return
479	if [catch {
480	set result [eval $entrycmd($elem) set [list $entryvar($elem)]]
481	if {!$result} {
482	if $expgui(debug) {puts "error with $entrycmd($elem)"}
483	catch {$entrybox($elem) config -fg red}
484	} else {
485	catch {$entrybox($elem) config -fg black}
486	}
487	if {[lindex $entrycmd($elem) 0] == "atominfo"} {
488	after idle {DisplayAllAtoms noreset}
489	}
490	} errmsg] {error $errmsg}
491	}
492	}
493
494	# disable traces on entryvar until we are ready
495	set entrycmd(trace) 0
496	trace variable entryvar w entvartrace
497
498	#
499	#
500	#
501	##############################################################################
502	##### #####################################################
503	##### PROCEDURES SECTION #####################################################
504	##### #####################################################
505	##############################################################################
506
507	# save some of the global options in ~/.gsas_config
508	proc SaveOptions {} {
509	global expgui env tcl_platform
510	set fp [open [file join ~ .gsas_config] a]
511	foreach item {archive asorttype hsorttype filesort disaglSeparateBox} {
512	puts $fp "set expgui($item) $expgui($item)"
513	}
514	if {$tcl_platform(platform) != "windows"} {
515	puts $fp "set env(GSASBACKSPACE) $env(GSASBACKSPACE)"
516	}
517	puts $fp "set expgui(archive) $expgui(archive)"
518	puts $fp "set expgui(autoexpload) $expgui(autoexpload)"
519	puts $fp "set expgui(autoiconify) $expgui(autoiconify)"
520	close $fp
521	}
522
523	proc About { } {
524	global expgui expmap
525	tk_dialog .about {About...} \
526	"EXPGUI\n\
527	Jonathan Wasserman and Brian Toby\n\
528	NIST Center for Neutron Research\n\n\
529	2000, Not subject to copyright\n\n\
530	Revision [lindex $expgui(Revision) 1] (readexp.tcl [lindex $expmap(Revision) 1])\n\n\
531	Generalized Structure Analysis System (GSAS)\n\
532	A. C. Larson and\n R. B. Von Dreele,\n LANSCE, Los Alamos\n\n\
533	" \
534	info 0 OK
535	}
536
537	# wait until idle
538	proc afterawhile {} {
539	# cancel any other instances of this loop
540	after cancel afterawhile
541	after cancel whenidle
542	after cancel whenidle
543	after idle whenidle
544	}
545
546	# This is called every 2 seconds to check for changes to the .EXP file
547	proc whenidle {} {
548	global expgui tcl_platform
549	if $expgui(titleunchanged) {
550	if {$expgui(changed) != 0} {
551	wm title . "$expgui(expfile) (modified)"
552	set expgui(titleunchanged) 0
553	}
554	}
555	if {$expgui(expModifiedLast) == 0} {
556	after 2000 afterawhile
557	return
558	}
559	if {[file mtime $expgui(expfile)] != $expgui(expModifiedLast)} {
560	# we are "locked". Note that whenidle loop will be restarted later
561	if {$tcl_platform(platform) == "windows" && [file exists expgui.lck]} {
562	return
563	}
564	set ans [ReloadExpMsg [file tail $expgui(expfile)] $expgui(changed)]
565
566	if {$ans == 0} {
567	loadexp $expgui(expfile)
568	} elseif {$ans == 1} {
569	# reset the time to the next version
570	set expgui(expModifiedLast) [file mtime $expgui(expfile)]
571	} elseif {$ans == 2} {
572	SaveAsFile
573	}
574	}
575	after 2000 afterawhile
576	}
577
578	# place a message about changes over the main window
579	proc ReloadExpMsg {file changes} {
580	global expgui tcl_platform
581	set msg "File $file has been modified by another program"
582	if {$changes == 1} {
583	append msg " and you have made a change to this version.\n"
584	} elseif {$changes > 0} {
585	append msg " and you have made $changes changes to this version.\n"
586	} else {
587	append msg ".\n"
588	}
589	append msg "Do you want to use the newer (modified) version or continue with the older (previous) version of the file?"
590
591	set w .ask
592	catch {destroy $w}
593	toplevel $w -class Dialog
594	wm title $w "Reload?"
595	wm iconname $w "Reload?"
596	wm protocol $w WM_DELETE_WINDOW { }
597	wm transient $w .
598	bind $w <Key-F1> "MakeWWWHelp expguierr.html Overwrite"
599	pack [button $w.help -text Help -bg yellow \
600	-command "MakeWWWHelp expguierr.html Overwrite"] \
601	-side top -anchor e
602	frame $w.bot
603	pack $w.bot -side bottom
604	frame $w.top
605	pack $w.top -side top -fill both -expand 1
606	label $w.top.msg -justify left \
607	-wraplength 5i -font {Times 18} \
608	-text $msg
609	if {$tcl_platform(platform) == "windows"} {
610	$w.top.msg config -font {Times 14}
611	}
612	pack $w.top.msg -side right -expand 1 -fill both -padx 3m -pady 3m
613	pack [button $w.bot.1 -text "Load new" \
614	-default active -command "set expgui(dialogbutton) 0" \
615	] -side left -expand 1 -padx 3m -pady 2m
616	pack [button $w.bot.2 -text "Continue with old" \
617	-command "set expgui(dialogbutton) 1"] \
618	-side left -expand 1 -padx 3m -pady 2m
619	if {$changes > 0} {
620	pack [button $w.bot.3 -text "Save edited version" \
621	-command "set expgui(dialogbutton) 2"] \
622	-side left -expand 1 -padx 3m -pady 2m
623	}
624	# Create a binding for <Return> on the dialog
625	bind $w <Return> "tkButtonInvoke $w.bot.1"
626	wm withdraw $w
627	update idletasks
628
629	# for windows put the box in the upper left, for
630	# unix center it over the parent (in unix it appears later)
631	#if {$tcl_platform(platform) == "windows"} {
632	#wm geom $w +0+0
633	#} else {
634
635	# for now, always center the message over the main window
636	# center the new window in the middle of the parent
637	set x [expr [winfo x .] + [winfo width .]/2 - \
638	[winfo reqwidth $w]/2 - [winfo vrootx .]]
639	set y [expr [winfo y .] + [winfo height .]/2 - \
640	[winfo reqheight $w]/2 - [winfo vrooty .]]
641	wm geom $w +$x+$y
642	#}
643	wm deiconify $w
644
645	# Grab the focus
646	set oldFocus [focus]
647	set oldGrab [grab current $w]
648	if {[string compare $oldGrab ""]} {
649	set grabStatus [grab status $oldGrab]
650	}
651	grab $w
652	focus $w.bot.1
653	# for windows rearrange window stacking
654	# -- Removed since this will normally happen after the GSAS program
655	# has finished
656	#if {$tcl_platform(platform) == "windows"} {
657	#lower .
658	#raise $w .
659	#}
660	update idletasks
661
662	tkwait variable expgui(dialogbutton)
663	catch {focus $oldFocus}
664	destroy $w
665	if {[string compare $oldGrab ""]} {
666	if {![string compare $grabStatus "global"]} {
667	grab -global $oldGrab
668	} else {
669	grab $oldGrab
670	}
671	}
672	# for windows rearrange window stacking
673	#if {$tcl_platform(platform) == "windows"} {
674	#raise .
675	#}
676	return $expgui(dialogbutton)
677	}
678
679	# -------- called to confirm before exiting
680	proc catchQuit {} {
681	if {[confirmBeforeSave] == "Continue"} {
682	destroy .
683	}
684	}
685	# save the .EXP file before exiting?
686	proc confirmBeforeSave {} {
687	global expgui
688	if !$expgui(changed) {
689	return "Continue"
690	}
691	set decision [tk_dialog .instrSaveData {Save .EXP changes} \
692	{You have made changes to the Experiment, but the changes are not saved. Select an option:} \
693	{} 0 "Save and Exit" "Exit without Save" "Cancel exit command"]
694	switch $decision {
695	0 { savearchiveexp; return "Continue" }
696	1 { return "Continue" }
697	2 { return "Cancel" }
698	}
699	}
700
701	proc archiveexp {} {
702	global expgui tcl_platform
703	# is there a file to archive
704	if {![file exists $expgui(expfile)]} return
705	catch {
706	set expnam [file rootname $expgui(expfile)]
707	if {$tcl_platform(platform) == "windows"} {
708	set version -1
709	catch {source $expnam.version}
710	incr version
711	if ![file executable [file join $expgui(scriptdir) pkzip.exe]] {
712	# archive w/o pkzip
713	set file $expnam![format "%3.3d" $version].EXP
714	file copy -force $expnam.EXP $file
715	set fp [open $expnam.lst a]
716	puts $fp "\n--------------------------------------------------------------"
717	puts $fp "Archiving $expnam.EXP as $file"
718	puts $fp "--------------------------------------------------------------\n"
719	close $fp
720	} else {
721	# archive with PKZIP
722	# need to limit expnam to 8 characters
723	set sexp [string toupper [string range [file root [file tail $expnam] ] 0 7]]
724	# PKZIP can't handle long dir names either
725	cd [set dir [file dirname $expnam]]
726	set file $sexp.[format "%3.3d" $version]
727	file copy -force $expnam.EXP $file
728	exec [file join $expgui(scriptdir) pkzip.exe] -m $sexp $file > zip.out &
729	set fp [open $expnam.lst a]
730	puts $fp "\n--------------------------------------------------------------"
731	puts $fp "Archiving $expnam.EXP as $file in [file join $dir $sexp.ZIP]"
732	puts $fp "--------------------------------------------------------------\n"
733	close $fp
734	}
735	set fp [open $expnam.version w]
736	puts $fp "set version $version"
737	close $fp
738	} else {
739	set files [glob -nocomplain $expnam.EXP.*]
740	if {$files == ""} {
741	set file $expnam.EXP.000
742	} else {
743	set number {}
744	foreach file [lsort -decreasing $files] {
745	if [catch {
746	regexp {.\.EXP\.([0-9][0-9][0-9]).} $file junk number
747	regexp {0?0?([0-9]*)} $number junk number
748	incr number
749	}] {
750	continue
751	} else {
752	break
753	}
754	}
755	if {$number == ""} {set number 0}
756	set file $expnam.EXP.[format "%3.3d" $number]
757	}
758	file copy $expgui(expfile) $file
759	if [catch {exec gzip $file}] {
760	exec echo "\n----------------------------------------------" >> $expnam.LST
761	exec echo " Archiving $expnam.EXP as $file " >> $expnam.LST
762	exec echo "----------------------------------------------\n" >> $expnam.LST
763	} else {
764	exec echo "\n----------------------------------------------" >> $expnam.LST
765	exec echo " Archiving $expnam.EXP as $file.gz " >> $expnam.LST
766	exec echo "----------------------------------------------\n" >> $expnam.LST
767	}
768	}
769	} errmsg
770	if {$errmsg != ""} {
771	tk_dialog .warn Confirm "Error archiving the current .EXP file: $errmsg" warning 0 OK
772	}
773	}
774
775	# save and optionally archive the expfile
776	proc savearchiveexp {} {
777	global expgui expmap
778	if !$expgui(changed) return
779	if $expgui(archive) archiveexp
780	# add a history record
781	exphistory add " EXPGUI [lindex $expgui(Revision) 1] [lindex $expmap(Revision) 1] ($expgui(changed) changes) -- [clock format [clock seconds]]"
782	# now save the file
783	expwrite $expgui(expfile)
784	set expgui(changed) 0
785	set expgui(expModifiedLast) [file mtime $expgui(expfile)]
786	set expgui(last_History) [string range [string trim [lindex [exphistory last] 1]] 0 50 ]
787	wm title . $expgui(expfile)
788	set expgui(titleunchanged) 1
789	# set convergence criterion
790	InitLSvars
791	}
792
793	# setup buttons for each phase on the phase page
794	proc setphases {} {
795	global expgui expmap
796	eval destroy [winfo children $expgui(phaseFrame).top.ps]
797	pack [label $expgui(phaseFrame).top.ps.0 -text Phase:] -side left
798	foreach num $expmap(phaselist) type $expmap(phasetype) {
799	pack [button $expgui(phaseFrame).top.ps.$num -text $num \
800	-command "SelectOnePhase $num" -padx 1.5m] -side left
801	if {$type > 3} {
802	$expgui(phaseFrame).top.ps.$num config -state disabled
803	}
804	}
805	if {[file executable $expgui(exptool)] && \
806	[llength $expmap(phaselist)]} {
807	pack [button $expgui(phaseFrame).top.ps.10 \
808	-text "Replace" -command MakeReplacePhaseBox \
809	] -side left
810	}
811	}
812
813	# Procedure to respond to changes the phase.
814	# This loads the "phases" widgets with data corresponding to the selected phase.
815	proc SelectOnePhase {num} {
816	global entryvar entrycmd entrybox expmap expgui
817	set crsPhase {}
818	$expgui(atomxform) config -text "Xform Atoms" -state disabled
819	foreach n $expmap(phaselist) type $expmap(phasetype) {
820	if {$n == $num && $type <= 3} {
821	catch {$expgui(phaseFrame).top.ps.$num config -relief sunken}
822	set crsPhase $num
823	if {$type == 3} {
824	set expgui(phasetype) "Magnetic\nOnly"
825	} elseif {$type == 2} {
826	set expgui(phasetype) "Magnetic\n& Nuclear"
827	} elseif {$type == 4} {
828	# this is not used at present
829	set expgui(phasetype) "Macromolecular"
830	} else {
831	set expgui(phasetype) ""
832	}
833	} else {
834	catch {$expgui(phaseFrame).top.ps.$n config -relief raised}
835	}
836	}
837	# no phase is selected
838	if {$crsPhase == "" \|\| [llength $expmap(phaselist)] == 0} {
839	# disable traces on entryvar
840	set entrycmd(trace) 0
841	set entrycmd(phasename) ""
842	set entryvar(phasename) ""
843	foreach ent {a b c alpha beta gamma cellref celldamp} {
844	set entrycmd($ent) ""
845	set entryvar($ent) ""
846	}
847	set expgui(curPhase) {}
848	# enable traces on entryvar
849	set entrycmd(trace) 1
850	$expgui(EditingAtoms) config -text ""
851	DisplayAtom 0 0
852	DisplayU 0 0
853	DisplayRefFlags 0 0
854	$expgui(atomlistbox) delete 0 end
855	return
856	}
857
858	set expgui(curPhase) $crsPhase
859	# we have a phase
860
861	# disable traces on entryvar for right now
862	set entrycmd(trace) 0
863
864	##########################################################
865	###### SECTION: ASSIGNMENT OF DATA VARIABLES ##########
866	##########################################################
867	# phase title
868	set entrycmd(phasename) "phaseinfo $crsPhase name"
869	set entryvar(phasename) [phaseinfo $crsPhase name]
870	# cell parameters & flags
871	foreach ent {a b c alpha beta gamma cellref celldamp} {
872	set entrycmd($ent) "phaseinfo $crsPhase $ent"
873	set entryvar($ent) [phaseinfo $crsPhase $ent]
874	# reset item to black
875	catch {$entrybox($ent) config -fg black}
876	}
877
878	#Procedure call: DisplayU -- Display Anisotropic/Isotropic widget or disable
879	# initialize to diasbled
880	DisplayAtom 0 0
881	DisplayU 0 0
882	DisplayRefFlags 0 0
883	$expgui(EditingAtoms) config -text ""
884
885	DisplayAllAtoms
886
887	# enable traces on entryvar now
888	set entrycmd(trace) 1
889	}
890
891	set expgui(noreenterDisplayAllAtoms) 0
892	# Populate expgui(atomlistbox) (ScrolledListBox) with atoms from selected phase.
893	proc DisplayAllAtoms {"mode reset"} {
894	global entryvar entrycmd expmap expgui
895	# if it does not show, dont bother
896	if {$expgui(pagenow) != "phaseFrame"} return
897	if {$expgui(curPhase) == ""} return
898	if $expgui(noreenterDisplayAllAtoms) return
899
900	set expgui(noreenterDisplayAllAtoms) 1
901	if {$mode != "reset"} {
902	# save the scrolled position
903	set pos [lindex [$expgui(atomlistbox) yview] 0]
904	} else {
905	# this is a reset -- clear the selected atoms list
906	set expgui(selectedatomlist) {}
907	}
908	$expgui(atomlistbox) delete 0 end
909	# loop over atoms
910	set maxline I
911	set phase $expgui(curPhase)
912	set atomlist {}
913	set typehead "type "
914	set namehead " name "
915	set multhead "Mult"
916	set coordhead " "
917	set frachead "Occupancy"
918	if {$expgui(asorttype) == "type"} {
919	# sort on atom type
920	set typehead "type* "
921	foreach atom $expmap(atomlist_$phase) {
922	lappend atomlist "$atom [atominfo $phase $atom type] $phase"
923	}
924	set expmap(atomlistboxcontents) [lsort -ascii -index 1 $atomlist]
925	} elseif {$expgui(asorttype) == "number"} {
926	# sort on atom number
927	set namehead "* name "
928	foreach atom $expmap(atomlist_$phase) {
929	lappend atomlist "$atom $atom $phase"
930	}
931	set expmap(atomlistboxcontents) [lsort -integer -index 1 $atomlist]
932	} elseif {$expgui(asorttype) == "mult"} {
933	# sort on atom number
934	set multhead "Mlt*"
935	foreach atom $expmap(atomlist_$phase) {
936	lappend atomlist "$atom [atominfo $phase $atom mult] $phase"
937	}
938	set expmap(atomlistboxcontents) [lsort -integer -decreasing -index 1 $atomlist]
939	} elseif {$expgui(asorttype) == "occupancy"} {
940	# sort on atom number
941	set frachead " Occup* "
942	foreach atom $expmap(atomlist_$phase) {
943	lappend atomlist "$atom [atominfo $phase $atom frac] $phase"
944	}
945	set expmap(atomlistboxcontents) [lsort -real -decreasing -index 1 $atomlist]
946	} elseif {$expgui(asorttype) == "x"} {
947	# sort on x
948	set coordhead "(x*)"
949	foreach atom $expmap(atomlist_$phase) {
950	lappend atomlist "$atom [atominfo $phase $atom x] $phase"
951	}
952	set expmap(atomlistboxcontents) [lsort -real -index 1 $atomlist]
953	} elseif {$expgui(asorttype) == "y"} {
954	# sort on y
955	set coordhead "(y*)"
956	foreach atom $expmap(atomlist_$phase) {
957	lappend atomlist "$atom [atominfo $phase $atom y] $phase"
958	}
959	set expmap(atomlistboxcontents) [lsort -real -index 1 $atomlist]
960	} elseif {$expgui(asorttype) == "z"} {
961	# sort on z
962	set coordhead "(z*)"
963	foreach atom $expmap(atomlist_$phase) {
964	lappend atomlist "$atom [atominfo $phase $atom z] $phase"
965	}
966	set expmap(atomlistboxcontents) [lsort -real -index 1 $atomlist]
967	} else {
968	error "Bad expgui(asorttype) = $expgui(asorttype)"
969	}
970
971	foreach tuple $expmap(atomlistboxcontents) {
972	set atom [lindex $tuple 0]
973	set phase [lindex $tuple 2]
974	set refflag {}
975	foreach type {x u f} {
976	if {[atominfo $phase $atom ${type}ref]} {
977	append refflag "[string toupper $type][atominfo $phase $atom ${type}damp] "
978	} else {
979	append refflag " [atominfo $phase $atom ${type}damp] "
980	}
981	}
982	set line [format "%3d %-6s %-6s %8s %10.6f%10.6f%10.6f%4d%9.4f" \
983	$atom \
984	[atominfo $phase $atom label] \
985	[atominfo $phase $atom type] \
986	$refflag \
987	[atominfo $phase $atom x] \
988	[atominfo $phase $atom y] \
989	[atominfo $phase $atom z] \
990	[atominfo $phase $atom mult] \
991	[atominfo $phase $atom frac]
992	]
993
994	# add temperature factors (iso/anoiso)
995	if {[atominfo $phase $atom temptype] == "A"} {
996	set maxline A
997	append line [format " %9.5f%9.5f%9.5f%9.5f%9.5f%9.5f" \
998	[atominfo $phase $atom U11] \
999	[atominfo $phase $atom U22] \
1000	[atominfo $phase $atom U33] \
1001	[atominfo $phase $atom U12] \
1002	[atominfo $phase $atom U23] \
1003	[atominfo $phase $atom U13]
1004	]
1005	} else {
1006	append line [format " %9.5f" \
1007	[atominfo $phase $atom Uiso]
1008	]
1009	}
1010	$expgui(atomlistbox) insert end $line
1011	}
1012	$expgui(atomtitle) delete 0 end
1013	if {$maxline == "A"} {
1014	$expgui(atomtitle) insert end [format "%10s %6s %8s%29s %9s %s" \
1015	$namehead $typehead "ref/damp " \
1016	"fractional coordinates$coordhead" \
1017	"$multhead $frachead" \
1018	" Uiso/Uij "]
1019	} else {
1020	$expgui(atomtitle) insert end [format "%10s %6s %8s%29s %9s %s" \
1021	$namehead $typehead "ref/damp " \
1022	"fractional coordinates$coordhead" \
1023	"$multhead $frachead" \
1024	" Uiso"]
1025	}
1026	if {$mode != "reset"} {
1027	# restore the selected items
1028	foreach i $expgui(selectedatomlist) {
1029	$expgui(atomlistbox) selection set $i
1030	}
1031	# restore the last scrolled position
1032	$expgui(atomlistbox) yview moveto $pos
1033	}
1034	set expgui(noreenterDisplayAllAtoms) 0
1035	}
1036
1037	# Procedure to select all atoms in response to a right-click
1038	proc SelectAllAtoms {} {
1039	global expgui
1040	$expgui(atomlistbox) selection set 0 end
1041	# call editRecord in case trace was called before the selection was made
1042	editRecord
1043	}
1044
1045	# Procedure to respond to left mouse release in the atoms Pane
1046	proc editRecord { args } {
1047	global entrycmd expgui
1048	set expgui(selectedatomlist) [$expgui(atomlistbox) curselection]
1049	# disable traces on entryvar for right now
1050	set entrycmd(trace) 0
1051
1052	if {[llength $expgui(selectedatomlist)] == 0} {
1053	if $expgui(debug) {error "Attempt display non-existent atoms"}
1054	} elseif {[llength $expgui(selectedatomlist)] == 1} {
1055	editOneRecord $expgui(selectedatomlist)
1056	} else {
1057	editMultipleRecords $expgui(selectedatomlist)
1058	}
1059	# reenable traces on entryvar
1060	set entrycmd(trace) 1
1061	# repaint the atoms box in case anything was changed
1062	# DisplayAllAtoms noreset
1063	}
1064
1065	proc editOneRecord { AtomIndex } {
1066	global expmap expgui
1067	# get atom number & phase
1068	set tuple [lindex $expmap(atomlistboxcontents) $AtomIndex]
1069	set atomnum [lindex $tuple 0]
1070	set p [lindex $tuple 2]
1071	DisplayU $atomnum $p
1072	DisplayAtom $atomnum $p
1073	DisplayRefFlags $atomnum $p
1074	$expgui(EditingAtoms) config -text "Editing atom #$atomnum -- [atominfo $p $atomnum label]"
1075	$expgui(atomxform) config -text "Xform Atom" -state normal
1076	}
1077
1078	# this will not work for a multi-phase list of atoms (yet)
1079	proc editMultipleRecords { AtomIndexList } {
1080	global expmap expgui
1081	set numberList {}
1082	# current phase
1083	set p $expgui(curPhase)
1084	foreach AtomIndex $AtomIndexList {
1085	# get atom number & phase
1086	set tuple [lindex $expmap(atomlistboxcontents) $AtomIndex]
1087	lappend numberList [lindex $tuple 0]
1088	# set p [lindex $tuple 2]
1089	}
1090	# this needs to track by phase
1091	$expgui(EditingAtoms) config -text \
1092	"Set refinement options: atoms [CompressList $numberList]"
1093	DisplayU 0 0
1094	DisplayAtom 0 0
1095	# this needs to track by phase
1096	DisplayRefFlags $numberList $p
1097	$expgui(atomxform) config -text "Xform Atoms" -state normal
1098	}
1099
1100	# format a string of numbers to save space, e.g. "1 2 3 4 6 7 19 13 14 15"
1101	# becomes "1-4,6,7,13-15,19"
1102	proc CompressList {numberList} {
1103	# format the number list to save space
1104	set lastnum -99
1105	set flist {}
1106	set count 0
1107	if [catch {set sortlist [lsort -integer $numberList]}] {return $numberList}
1108	foreach num $sortlist {
1109	set next [expr $lastnum+1]
1110	if {$num != $next} {
1111	if {$count == 0 && $flist != ""} {
1112	append flist ",$num"
1113	} elseif {$count == 1 && $flist != ""} {
1114	append flist ",$lastnum,$num"
1115	} elseif {$flist != ""} {
1116	append flist "-$lastnum,$num"
1117	} else {
1118	append flist "$num"
1119	}
1120	set lastnum $num
1121	set count 0
1122	} else {
1123	incr count
1124	incr lastnum
1125	}
1126	}
1127	if {$count == 1 && $flist != ""} {
1128	append flist ",$lastnum"
1129	} elseif {$flist != "" && $count > 1} {
1130	append flist "-$lastnum"
1131	}
1132	return $flist
1133	}
1134
1135	# Procedure to display Isotropic or Anisotropic temperature factors
1136	# Changes the display to one entry widget for Isotropic motion OR
1137	# 6 entry widgets for Anisotropic motion in Frame3.
1138	# or disables the widet entirly if atom = 0
1139	proc DisplayU { atomnum p} {
1140	global expgui entryvar entrycmd
1141	if {$atomnum == 0} {
1142	set iOrA disable
1143	} else {
1144	set iOrA [atominfo $p $atomnum temptype]
1145	}
1146
1147	set firstbox [lindex $expgui(anisolabels) 0]
1148	if { $iOrA == "A" } {
1149	$firstbox config -text "U11 "
1150	foreach item $expgui(anisolabels) {
1151	$item config -fg black
1152	}
1153	foreach item $expgui(anisoentry) var {U11 U22 U33 U12 U13 U23} {
1154	set entrycmd($var) "atominfo $p $atomnum $var"
1155	set entryvar($var) [eval $entrycmd($var)]
1156	$item config -fg black -state normal -bg white
1157	}
1158	} elseif { $iOrA == "I" \|\| $iOrA == "disable"} {
1159	foreach item $expgui(anisolabels) {
1160	$item config -fg $expgui(bkgcolor1)
1161	}
1162	foreach item [lrange $expgui(anisoentry) 1 end] \
1163	var {U22 U33 U12 U13 U23} {
1164	set entrycmd($var) ""
1165	set entryvar($var) ""
1166	$item config -fg $expgui(bkgcolor1) -bg $expgui(bkgcolor1) \
1167	-state disabled
1168	}
1169	if { $iOrA == "disable"} {
1170	set entrycmd($var) ""
1171	set entryvar($var) ""
1172	[lindex $expgui(anisoentry) 0] config \
1173	-fg $expgui(bkgcolor1) -bg $expgui(bkgcolor1) \
1174	-state disabled
1175	} else {
1176	set entrycmd(U11) "atominfo $p $atomnum Uiso"
1177	set entryvar(U11) [eval $entrycmd(U11)]
1178	$firstbox config -text Uiso -fg black
1179	[lindex $expgui(anisoentry) 0] config -fg black -bg white -state normal
1180	}
1181	}
1182	}
1183
1184	# need to think about multiple phases
1185
1186	# Procedure to display refinement flags
1187	proc DisplayRefFlags { atomnum p} {
1188	global expgui entryvar entrycmd
1189	if {$atomnum == 0} {
1190	foreach label $expgui(atomreflbl) {
1191	$label config -fg $expgui(bkgcolor1)
1192	}
1193	foreach entry $expgui(atomref) {
1194	$entry config -state disabled \
1195	-fg $expgui(bkgcolor1) -bg $expgui(bkgcolor1)
1196	# turn off checkbuttons
1197	catch {$entry deselect}
1198
1199	}
1200	return
1201	}
1202	foreach label $expgui(atomreflbl) {
1203	$label config -fg black
1204	}
1205	foreach entry $expgui(atomref) {
1206	$entry config -state normal -fg black -bg $expgui(bkgcolor1)
1207	}
1208	foreach var {xref uref fref xdamp udamp fdamp} {
1209	set entrycmd($var) "atominfo $p [list $atomnum] $var"
1210	set entryvar($var) [eval $entrycmd($var)]
1211	}
1212	}
1213
1214	# Procedure to display an atom in the atom edit boxes
1215	proc DisplayAtom { atomnum p} {
1216	global expgui entryvar entrycmd
1217	if {$atomnum == 0} {
1218	foreach label $expgui(atomlabels) {
1219	$label config -fg $expgui(bkgcolor1)
1220	}
1221	foreach entry $expgui(atomentry) {
1222	$entry config -state disabled \
1223	-fg $expgui(bkgcolor1) -bg $expgui(bkgcolor1)
1224	}
1225	return
1226	}
1227	foreach label $expgui(atomlabels) {
1228	$label config -fg black
1229	}
1230	foreach entry $expgui(atomentry) {
1231	$entry config -state normal -fg black -bg white
1232	}
1233	foreach var {x y z label frac } {
1234	set entrycmd($var) "atominfo $p $atomnum $var"
1235	set entryvar($var) [eval $entrycmd($var)]
1236	}
1237	}
1238
1239	# make a histogram box; used in MakeHistPane,
1240	proc MakeHistBox {frm} {
1241	global expgui
1242	grid [label $frm.mode -text "Select a Histogram" \
1243	-bg beige -anchor center] \
1244	-row 0 -column 0 -columnspan 2 -sticky ew
1245	bind $frm.mode <Button-1> {
1246	set i [lsearch $expgui(AllowedHistSelectModes) $expgui(globalmode)]
1247	set expgui(globalmode) [lindex \
1248	"$expgui(AllowedHistSelectModes) \
1249	$expgui(AllowedHistSelectModes)" [incr i]]
1250	sethistlist
1251	}
1252	bind $frm.mode <Button-3> {set expgui(globalmode) 0; sethistlist}
1253	grid [listbox $frm.title -height 1 -relief flat \
1254	-exportselection 0 \
1255	-font $expgui(histfont) ] -row 1 -column 0 -sticky ew
1256	grid [listbox $frm.lbox -height 10 -width 25 \
1257	-exportselection 0 \
1258	-font $expgui(histfont) \
1259	-xscrollcommand "$frm.x set" \
1260	-yscrollcommand "$frm.y set" \
1261	] -row 2 -column 0 -sticky news
1262	lappend expgui(HistSelectList) $frm
1263	grid [scrollbar $frm.x -orient horizontal \
1264	-command "move2boxes \" $frm.title $frm.lbox \" "
1265	] -row 3 -column 0 -sticky ew
1266	grid [scrollbar $frm.y \
1267	-command "$frm.lbox yview"] \
1268	-row 2 -column 1 -sticky ns
1269	grid columnconfigure $frm 0 -weight 1
1270	grid rowconfigure $frm 2 -weight 1
1271	}
1272
1273	# update the histogram list
1274	# to do: show histogram ref flags?
1275	proc sethistlist {} {
1276	global expgui expmap
1277	array set lbl {
1278	1 "Select 1 or more\nTOF Histograms"
1279	2 "Select 1 or more\nCW Neutron Histograms"
1280	3 "Select 1 or more\nAlpha 1,2 X-ray Histograms"
1281	4 "Select 1 or more\nmonochromatic X-ray Histograms"
1282	5 "Select 1 or more Energy\nDisperive X-ray Histograms"
1283	6 "Select 1 or more of\n any type Histograms"
1284	}
1285	foreach lbox $expgui(HistSelectList) {
1286	$lbox.title delete 0 end
1287	$lbox.lbox delete 0 end
1288	if {$expgui(globalmode) != 0} {
1289	$lbox.lbox config -selectmode extended
1290	$lbox.mode config -text $lbl($expgui(globalmode)) -bg yellow
1291	} else {
1292	$lbox.lbox config -selectmode browse
1293	$lbox.mode config -text "Select a histogram" -bg beige
1294	}
1295	}
1296	# disable the unallowed pages in all mode
1297	if {$expgui(globalmode) == 6} {
1298	foreach pair $expgui(GlobalModeAllDisable) {
1299	if {$expgui(pagenow) == [lindex $pair 0]} {
1300	RaisePage lsFrame
1301	}
1302	eval [lindex $pair 1] -state disabled
1303	}
1304	} else {
1305	foreach pair $expgui(GlobalModeAllDisable) {
1306	eval [lindex $pair 1] -state normal
1307	}
1308	}
1309	set histlist {}
1310	if {$expgui(hsorttype) == "type"} {
1311	# sort on histogram type
1312	foreach h [lsort -integer -increasing $expmap(powderlist)] {
1313	lappend histlist "$h [string range $expmap(htype_$h) 1 2]"
1314	}
1315	set expmap(histlistboxcontents) [lsort -ascii -index 1 $histlist]
1316	} elseif {$expgui(hsorttype) == "number"} {
1317	# sort on histogram number
1318	foreach h [lsort -integer -increasing $expmap(powderlist)] {
1319	lappend histlist "$h $h"
1320	}
1321	set expmap(histlistboxcontents) [lsort -integer -index 1 $histlist]
1322	} elseif {$expgui(hsorttype) == "bank"} {
1323	# sort on original bank number
1324	foreach h [lsort -integer -increasing $expmap(powderlist)] {
1325	lappend histlist "$h [histinfo $h bank]"
1326	}
1327	set expmap(histlistboxcontents) [lsort -integer -index 1 $histlist]
1328	} elseif {$expgui(hsorttype) == "angle"} {
1329	# sort on wavelength (CW) or angle (E disp.)
1330	foreach h [lsort -integer -increasing $expmap(powderlist)] {
1331	if {[string range $expmap(htype_$h) 2 2] == "T"} {
1332	set det [format %8.2f [histinfo $h tofangle]]
1333	} elseif {[string range $expmap(htype_$h) 2 2] == "C"} {
1334	set det [format %8.5f [histinfo $h lam1]]
1335	} elseif {[string range $expmap(htype_$h) 2 2] == "E"} {
1336	set det [format %8.2f [histinfo $h lam1]]
1337	} else {
1338	set det {}
1339	}
1340	lappend histlist "$h $det"
1341	}
1342	set expmap(histlistboxcontents) [lsort -real -index 1 $histlist]
1343	}
1344
1345	# title field needs to match longest title
1346	foreach lbox $expgui(HistSelectList) {
1347	$lbox.title insert end [format "%2s %s %4s %8s %-67s" \
1348	"h#" \
1349	type \
1350	bank \
1351	"ang/wave" \
1352	" title" \
1353	]
1354	}
1355	foreach tuple $expmap(histlistboxcontents) {
1356	set h [lindex $tuple 0]
1357
1358	if {$expgui(globalmode) == 1} {
1359	if {[string range $expmap(htype_$h) 2 2] != "T"} continue
1360	} elseif {$expgui(globalmode) == 2} {
1361	if {[string range $expmap(htype_$h) 1 2] != "NC"} continue
1362	} elseif {$expgui(globalmode) == 3} {
1363	if {[string range $expmap(htype_$h) 1 2] != "XC" \|\| \
1364	[histinfo $h lam2] == 0.0} continue
1365	} elseif {$expgui(globalmode) == 4} {
1366	if {[string range $expmap(htype_$h) 1 2] != "XC" \|\| \
1367	[histinfo $h lam2] != 0.0} continue
1368	} elseif {$expgui(globalmode) == 5} {
1369	if {[string range $expmap(htype_$h) 1 2] != "XE"} continue
1370	}
1371
1372	if {[string range $expmap(htype_$h) 2 2] == "T"} {
1373	set det [format %8.2f [histinfo $h tofangle]]
1374	} elseif {[string range $expmap(htype_$h) 2 2] == "C"} {
1375	set det [format %8.5f [histinfo $h lam1]]
1376	} elseif {[string range $expmap(htype_$h) 2 2] == "E"} {
1377	set det [format %8.2f [histinfo $h lam1]]
1378	} else {
1379	set det {}
1380	}
1381	foreach lbox $expgui(HistSelectList) {
1382	$lbox.lbox insert end [format "%2d %s %4d %8s %-67s" \
1383	$h \
1384	[string range $expmap(htype_$h) 1 2] \
1385	[histinfo $h bank] \
1386	$det \
1387	[string range [histinfo $h title] 0 66] \
1388	]
1389	}
1390	}
1391	UpdateCurrentPage
1392	}
1393
1394	proc UpdateCurrentPage {} {
1395	global expgui
1396	foreach set $expgui(frameactionlist) {
1397	if {$expgui(pagenow) == [lindex $set 0]} {catch [lindex $set 1]}
1398	}
1399	}
1400
1401	#-----------------------------------------------------------------------
1402	# ----------- draw Histogram page
1403	#-----------------------------------------------------------------------
1404	proc DisplayHistogram {} {
1405	global expgui entrycmd entryvar entrybox expmap
1406
1407	# trap if more than one histogram is selected unless global mode
1408	if {$expgui(globalmode) == 0 && [llength $expgui(curhist)] > 1} {
1409	set expgui(curhist) [lindex $expgui(curhist) 0]
1410	}
1411
1412	# disable the add histogram button if no phases are present
1413	catch {
1414	if {[llength $expmap(phaselist)] == 0} {
1415	$expgui(histFrame).newh configure -state disabled
1416	} else {
1417	$expgui(histFrame).newh configure -state normal
1418	}
1419	}
1420
1421	# display the selected histograms
1422	$expgui(histFrame).hs.lbox selection clear 0 end
1423	foreach h $expgui(curhist) {
1424	$expgui(histFrame).hs.lbox selection set $h
1425	}
1426
1427	# disable traces on entryvar for right now
1428	set entrycmd(trace) 0
1429
1430	# get histogram list
1431	set histlist {}
1432	foreach item $expgui(curhist) {
1433	lappend histlist [lindex $expmap(powderlist) $item]
1434	}
1435	# must have at least one histogram selected here
1436	if {[llength $histlist] == 0} {
1437	set expgui(backtermlbl) ""
1438	set expgui(backtypelbl) ""
1439	foreach var {bref bdamp} {
1440	set entrycmd($var) ""
1441	set entryvar($var) ""
1442	}
1443	$expgui(histFrame).top.txt config -text "No Selected Histograms"
1444	grid $expgui(histFrame).top -column 1 -row 0 -sticky nsew
1445	set expgui(bkglbl) ""
1446	eval destroy [winfo children $expgui(diffBox)]
1447	set entrycmd(trace) 1
1448	return
1449	}
1450
1451	if {$expgui(globalmode) != 0} {
1452	set expgui(backtermlbl) ""
1453	set expgui(backtypelbl) ""
1454	foreach var {bref bdamp} {
1455	set entrycmd($var) "histinfo [list $histlist] $var"
1456	set entryvar($var) [histinfo [lindex $histlist 0] $var]
1457	}
1458	} else {
1459	set hist $histlist
1460	set terms [histinfo $hist backterms]
1461	set expgui(backtermlbl) "($terms terms)"
1462	set expgui(backtypelbl) "Function type [histinfo $hist backtype]"
1463	foreach var {bref bdamp} {
1464	set entrycmd($var) "histinfo $hist $var"
1465	set entryvar($var) [eval $entrycmd($var)]
1466	}
1467	}
1468	# Top box
1469	if $expgui(haveBW) {
1470	catch {destroy $expgui(histFrame).pflag}
1471	}
1472	if {$expgui(globalmode) != 0} {
1473	$expgui(histFrame).top.txt config \
1474	-text "Selected Histograms: [CompressList $histlist]"
1475	grid $expgui(histFrame).top -column 1 -row 0 -sticky nsew
1476	set expgui(bkglbl) "Globally Edit Background"
1477	} else {
1478	grid forget $expgui(histFrame).top
1479	set expgui(bkglbl) "Edit Background"
1480	if {$expgui(haveBW) && [llength $expmap(phaselist)] > 1} {
1481	TitleFrame $expgui(histFrame).pflag \
1482	-borderwidth 4 -side left -relief groove \
1483	-text "Phase Flags"
1484	set expgui(pflag) [$expgui(histFrame).pflag getframe]
1485	grid $expgui(histFrame).pflag -column 1 -row 1 -sticky nsew
1486	grid rowconfigure $expgui(histFrame) 2 -minsize 35
1487	foreach p $expmap(phaselist) {
1488	pack [checkbutton $expgui(pflag).$p \
1489	-command "GetPhaseFlags $hist" \
1490	-variable expgui(pflag$p) -text $p] -side left
1491	if {[lsearch $expmap(phaselist_$hist) $p] == -1} {
1492	set expgui(pflag$p) 0
1493	} else {
1494	set expgui(pflag$p) 1
1495	}
1496	}
1497	}
1498	}
1499
1500	# diffractometer constants
1501	foreach var {lam1 lam2 kratio pola ipola ddamp zero \
1502	wref pref dcref daref ratref ttref zref } {
1503	set entrycmd($var) "histinfo [list $histlist] $var"
1504	set entryvar($var) [histinfo [lindex $histlist 0] $var]
1505	}
1506
1507	eval destroy [winfo children $expgui(diffBox)]
1508	if {$expgui(globalmode) == 0} {
1509	if {[string range $expmap(htype_$hist) 2 2] == "T"} {
1510	#------
1511	# TOF \|
1512	#------
1513	grid [ label $expgui(diffBox).lDCrc -text "Refine DIFC" ] \
1514	-column 1 -row 1
1515	grid [ checkbutton $expgui(diffBox).rfDCrc -variable entryvar(dcref) ] \
1516	-column 2 -row 1
1517	grid [ label $expgui(diffBox).lDCdifc -text DIFC ] \
1518	-column 3 -row 1 -sticky w
1519	grid [ entry $expgui(diffBox).eDCdifc -textvariable entryvar(lam1) \
1520	-width 15 ] -column 4 -row 1
1521	set entrybox(lam1) $expgui(diffBox).eDCdifc
1522	#
1523	grid [ label $expgui(diffBox).lDCra -text "Refine DIFA" ] \
1524	-column 1 -row 2
1525	grid [ checkbutton $expgui(diffBox).rfDCra -variable entryvar(daref) ] \
1526	-column 2 -row 2
1527	grid [ label $expgui(diffBox).lDCdifa -text DIFA ] \
1528	-column 3 -row 2
1529	grid [ entry $expgui(diffBox).eDCdifa -textvariable entryvar(lam2) \
1530	-width 15 ] -column 4 -row 2
1531	set entrybox(lam2) $expgui(diffBox).eDCdifa
1532	#
1533	grid [ label $expgui(diffBox).lDCzero -text "Zero"] \
1534	-column 3 -row 3
1535	grid [ entry $expgui(diffBox).eDCzero -textvariable entryvar(zero) \
1536	-width 15 ] -column 4 -row 3
1537	set entrybox(zero) $expgui(diffBox).eDCzero
1538	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1539	-column 1 -row 3 -sticky w
1540	grid [ checkbutton $expgui(diffBox).rfDCzref \
1541	-variable entryvar(zref) ] -column 2 -row 3
1542	} elseif {[string range $expmap(htype_$hist) 1 2] == "NC"} {
1543	#---------------
1544	# CW - neutron \|
1545	#---------------
1546	grid [ label $expgui(diffBox).lDC1 -text "Refine wave" ] \
1547	-column 1 -row 1
1548	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(wref) ] \
1549	-column 2 -row 1
1550	grid [ label $expgui(diffBox).lDCdifc -text wave ] \
1551	-column 3 -row 1 -sticky w
1552	grid [ entry $expgui(diffBox).eDCdifc -textvariable entryvar(lam1) \
1553	-width 15 ] -column 4 -row 1
1554	set entrybox(lam1) $expgui(diffBox).eDCdifc
1555	#
1556	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1557	-column 1 -row 3 -sticky w
1558	grid [ checkbutton $expgui(diffBox).rfDCzref \
1559	-variable entryvar(zref) ] -column 2 -row 3
1560	grid [ label $expgui(diffBox).lDCzero -text "Zero"] \
1561	-column 3 -row 3
1562	grid [ entry $expgui(diffBox).eDCzero -textvariable entryvar(zero) \
1563	-width 15 ] -column 4 -row 3
1564	set entrybox(zero) $expgui(diffBox).eDCzero
1565	} elseif {[string range $expmap(htype_$hist) 1 2] == "XC" && \
1566	[histinfo $hist lam2] == 0.0} {
1567	#--------------------------
1568	# CW - x-ray 1 wavelength \|
1569	#--------------------------
1570	grid [ label $expgui(diffBox).lDC1 -text "Refine wave" ] \
1571	-column 1 -row 1
1572	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(wref) ] \
1573	-column 2 -row 1
1574	grid [ label $expgui(diffBox).lDCdifc -text wave ] \
1575	-column 3 -row 1 -sticky w
1576	grid [ entry $expgui(diffBox).eDCdifc -textvariable entryvar(lam1) \
1577	-width 15 ] -column 4 -row 1
1578	set entrybox(lam1) $expgui(diffBox).eDCdifc
1579	#
1580	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1581	-column 1 -row 3 -sticky w
1582	grid [ checkbutton $expgui(diffBox).rfDCzref \
1583	-variable entryvar(zref) ] -column 2 -row 3
1584	grid [ label $expgui(diffBox).lDCzero -text "Zero"] \
1585	-column 3 -row 3
1586	grid [ entry $expgui(diffBox).eDCzero -textvariable entryvar(zero) \
1587	-width 15 ] -column 4 -row 3
1588	set entrybox(zero) $expgui(diffBox).eDCzero
1589	#
1590	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1591	-column 1 -row 4 -sticky w
1592	grid [ checkbutton $expgui(diffBox).rfDCpref \
1593	-variable entryvar(pref) ] -column 2 -row 4
1594	grid [ label $expgui(diffBox).lDCpola -text POLA ] \
1595	-column 3 -row 4
1596	grid [ entry $expgui(diffBox).eDCpola \
1597	-textvariable entryvar(pola) -width 15 ] -column 4 -row 4
1598	set entrybox(pola) $expgui(diffBox).eDCpola
1599	grid [ label $expgui(diffBox).lDCipola -text "IPOLA" ] \
1600	-column 5 -row 4
1601	grid [ entry $expgui(diffBox).eDCipola -width 2 \
1602	-textvariable entryvar(ipola)] -column 6 -row 4
1603	set entrybox(ipola) $expgui(diffBox).eDCipola
1604	} elseif {[string range $expmap(htype_$hist) 1 2] == "XC"} {
1605	#---------------------------
1606	# CW - x-ray 2 wavelengths \|
1607	#---------------------------
1608	grid [ label $expgui(diffBox).lDCdifc -text wavelengths ] \
1609	-column 3 -row 1 -sticky w
1610	grid [ entry $expgui(diffBox).eDCdifc -textvariable entryvar(lam1) \
1611	-width 15 ] -column 4 -row 1
1612	set entrybox(lam1) $expgui(diffBox).eDCdifc
1613	grid [ entry $expgui(diffBox).eDCdifa -textvariable entryvar(lam2) \
1614	-width 15 ] -column 5 -row 1
1615	set entrybox(lam2) $expgui(diffBox).eDCdifa
1616	#
1617	grid [ label $expgui(diffBox).lDCrref -text "Refine ratio" ] \
1618	-column 1 -row 2 -sticky w
1619	grid [ checkbutton $expgui(diffBox).rfDCrref \
1620	-variable entryvar(ratref) ] -column 2 -row 2
1621	grid [ label $expgui(diffBox).lDCratio -text Ratio ] \
1622	-column 3 -row 2
1623	grid [ entry $expgui(diffBox).eDCkratio \
1624	-textvariable entryvar(kratio) \
1625	-width 15 ] -column 4 -row 2
1626	set entrybox(kratio) $expgui(diffBox).eDCkratio
1627	#
1628	grid [ label $expgui(diffBox).lDCzero -text "Zero"] \
1629	-column 3 -row 3
1630	grid [ entry $expgui(diffBox).eDCzero -textvariable entryvar(zero) \
1631	-width 15 ] -column 4 -row 3
1632	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1633	-column 1 -row 3 -sticky w
1634	set entrybox(zero) $expgui(diffBox).eDCzero
1635	grid [ checkbutton $expgui(diffBox).rfDCzref \
1636	-variable entryvar(zref) ] -column 2 -row 3
1637	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1638	-column 1 -row 4 -sticky w
1639	grid [ checkbutton $expgui(diffBox).rfDCpref \
1640	-variable entryvar(pref) ] -column 2 -row 4
1641	grid [ label $expgui(diffBox).lDCpola -text POLA ] \
1642	-column 3 -row 4
1643	grid [ entry $expgui(diffBox).eDCpola \
1644	-textvariable entryvar(pola) -width 15 ] -column 4 -row 4
1645	set entrybox(pola) $expgui(diffBox).eDCpola
1646	grid [ label $expgui(diffBox).lDCipola -text "IPOLA" ] \
1647	-column 5 -row 4
1648	grid [ entry $expgui(diffBox).eDCipola -width 2 \
1649	-textvariable entryvar(ipola)] -column 6 -row 4
1650	set entrybox(ipola) $expgui(diffBox).eDCipola
1651	} elseif {[string range $expmap(htype_$hist) 1 2] == "XE"} {
1652	#-------------
1653	# ED - x-ray \|
1654	#-------------
1655	grid [ label $expgui(diffBox).lDC1 -text "Refine 2theta" ] \
1656	-column 1 -row 1
1657	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(ttref) ] \
1658	-column 2 -row 1
1659	grid [ label $expgui(diffBox).lDCdifc -text 2Theta ] \
1660	-column 3 -row 1 -sticky w
1661	grid [ entry $expgui(diffBox).eDCdifc -textvariable entryvar(lam1) \
1662	-width 15 ] -column 4 -row 1
1663	set entrybox(lam1) $expgui(diffBox).eDCdifc
1664	#
1665	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1666	-column 1 -row 4 -sticky w
1667	grid [ checkbutton $expgui(diffBox).rfDCpref \
1668	-variable entryvar(pref) ] -column 2 -row 4
1669	grid [ label $expgui(diffBox).lDCpola -text POLA ] \
1670	-column 3 -row 4
1671	grid [ entry $expgui(diffBox).eDCpola \
1672	-textvariable entryvar(pola) -width 15 ] -column 4 -row 4
1673	set entrybox(pola) $expgui(diffBox).eDCpola
1674	grid [ label $expgui(diffBox).lDCipola -text "IPOLA" ] \
1675	-column 5 -row 4
1676	grid [ entry $expgui(diffBox).eDCipola -width 2 \
1677	-textvariable entryvar(ipola)] -column 6 -row 4
1678	set entrybox(ipola) $expgui(diffBox).eDCipola
1679	}
1680	} elseif {$expgui(globalmode) == 1} {
1681	#-------------
1682	# Global TOF \|
1683	#-------------
1684	grid [ label $expgui(diffBox).lDCrc -text "Refine DIFC" ] \
1685	-column 1 -row 1
1686	grid [ checkbutton $expgui(diffBox).rfDCrc -variable entryvar(dcref) ] \
1687	-column 2 -row 1
1688	grid [button $expgui(diffBox).bDCdifc -text "Set DIFC Globally" \
1689	-command "editglobalparm histinfo difc {DIFC}"] -column 3 -row 1
1690	#
1691	grid [ label $expgui(diffBox).lDCra -text "Refine DIFA" ] \
1692	-column 1 -row 2
1693	grid [ checkbutton $expgui(diffBox).rfDCra -variable entryvar(daref) ] \
1694	-column 2 -row 2
1695	grid [ button $expgui(diffBox).bDCdifa -text "Set DIFA Globally" \
1696	-command "editglobalparm histinfo difa {DIFA}"] -column 3 -row 2
1697	#
1698	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1699	-column 1 -row 3 -sticky w
1700	grid [ checkbutton $expgui(diffBox).rfDCzref \
1701	-variable entryvar(zref) ] -column 2 -row 3
1702	grid [ button $expgui(diffBox).bDCzero -text "Set ZERO Globally" \
1703	-command "editglobalparm histinfo zero {Zero}"] -column 3 -row 3
1704	} elseif {$expgui(globalmode) == 2} {
1705	#--------------------
1706	# Global CW neutron \|
1707	#--------------------
1708	grid [ label $expgui(diffBox).lDC1 -text "Refine wave" ] \
1709	-column 1 -row 1
1710	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(wref) ] \
1711	-column 2 -row 1
1712	grid [button $expgui(diffBox).bDCdifc -text "Set Wave Globally" \
1713	-command "editglobalparm histinfo lam1 Wavelength"] \
1714	-column 3 -row 1
1715	#
1716	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1717	-column 1 -row 3 -sticky w
1718	grid [ checkbutton $expgui(diffBox).rfDCzref \
1719	-variable entryvar(zref) ] -column 2 -row 3
1720	grid [button $expgui(diffBox).bDCzero -text "Set Zero Globally" \
1721	-command "editglobalparm histinfo zero Zero"] -column 3 -row 3
1722	} elseif {$expgui(globalmode) == 4} {
1723	#----------------------
1724	# Global CW mono xray \|
1725	#----------------------
1726	grid [ label $expgui(diffBox).lDC1 -text "Refine wave" ] \
1727	-column 1 -row 1
1728	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(wref) ] \
1729	-column 2 -row 1
1730	grid [button $expgui(diffBox).bDCdifc -text "Set Wave Globally" \
1731	-command "editglobalparm histinfo lam1 Wavelength"] \
1732	-column 3 -row 1
1733	#
1734	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1735	-column 1 -row 3 -sticky w
1736	grid [ checkbutton $expgui(diffBox).rfDCzref \
1737	-variable entryvar(zref) ] -column 2 -row 3
1738	grid [button $expgui(diffBox).bDCzero -text "Set Zero Globally" \
1739	-command "editglobalparm histinfo zero Zero"] -column 3 -row 3
1740	#
1741	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1742	-column 1 -row 4 -sticky w
1743	grid [ checkbutton $expgui(diffBox).rfDCpref \
1744	-variable entryvar(pref) ] -column 2 -row 4
1745	grid [button $expgui(diffBox).bDCpola -text "Set POLA Globally" \
1746	-command "editglobalparm histinfo pola POLA"] -column 3 -row 4
1747	grid [button $expgui(diffBox).bDCipola -text "Set IPOLA Globally" \
1748	-command "editglobalparm histinfo ipola IPOLA"] -column 4 -row 4
1749	} elseif {$expgui(globalmode) == 3} {
1750	#------------------------
1751	# Global alpha 1,2 xray \|
1752	#------------------------
1753	grid [button $expgui(diffBox).bDCl1 -text "Set Wave1 Globally" \
1754	-command "editglobalparm histinfo lam1 {Wavelength 1}"] \
1755	-column 3 -row 1
1756	grid [button $expgui(diffBox).bDCl2 -text "Set Wave2 Globally" \
1757	-command "editglobalparm histinfo lam2 {Wavelength 2}"] \
1758	-column 4 -row 1
1759	#
1760	grid [ label $expgui(diffBox).lDCratref -text "Refine Ratio" ] \
1761	-column 1 -row 3 -sticky w
1762	grid [ checkbutton $expgui(diffBox).rfDCratref \
1763	-variable entryvar(ratref) ] -column 2 -row 3
1764	grid [button $expgui(diffBox).bDCrrat -text "Set Ratio Globally" \
1765	-command "editglobalparm histinfo ratio {Wavelength Ratio}"] \
1766	-column 3 -row 3
1767	#
1768	grid [ label $expgui(diffBox).lDCzref -text "Refine zero" ] \
1769	-column 1 -row 3 -sticky w
1770	grid [ checkbutton $expgui(diffBox).rfDCzref \
1771	-variable entryvar(zref) ] -column 2 -row 3
1772	grid [button $expgui(diffBox).bDCzero -text "Set Zero Globally" \
1773	-command "editglobalparm histinfo zero Zero"] -column 3 -row 3
1774	#
1775	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1776	-column 1 -row 4 -sticky w
1777	grid [ checkbutton $expgui(diffBox).rfDCpref \
1778	-variable entryvar(pref) ] -column 2 -row 4
1779	grid [button $expgui(diffBox).bDCpola -text "Set POLA Globally" \
1780	-command "editglobalparm histinfo pola POLA"] -column 3 -row 4
1781	grid [button $expgui(diffBox).bDCipola -text "Set IPOLA Globally" \
1782	-command "editglobalparm histinfo ipola IPOLA"] -column 4 -row 4
1783	} elseif {$expgui(globalmode) == 5} {
1784	#-----------------
1785	# Global ED xray \|
1786	#-----------------
1787	grid [ label $expgui(diffBox).lDC1 -text "Refine 2theta" ] \
1788	-column 1 -row 1
1789	grid [ checkbutton $expgui(diffBox).rfDC1 -variable entryvar(ttref) ] \
1790	-column 2 -row 1
1791	grid [button $expgui(diffBox).bDCdifc -text "Set 2Theta Globally" \
1792	-command "editglobalparm histinfo ratio {Fixed 2Theta}"] \
1793	-column 3 -row 1
1794	#
1795	grid [ label $expgui(diffBox).lDCpref -text "Refine POLA" ] \
1796	-column 1 -row 4 -sticky w
1797	grid [ checkbutton $expgui(diffBox).rfDCpref \
1798	-variable entryvar(pref) ] -column 2 -row 4
1799	grid [button $expgui(diffBox).bDCpola -text "Set POLA Globally" \
1800	-command "editglobalparm histinfo pola POLA"] -column 3 -row 4
1801	grid [button $expgui(diffBox).bDCipola -text "Set IPOLA Globally" \
1802	-command "editglobalparm histinfo ipola IPOLA"] -column 4 -row 4
1803	}
1804	if {$expgui(globalmode) == 0} {
1805	grid [frame $expgui(diffBox).d] -column 5 -row 5 \
1806	-columnspan 2 -sticky e
1807	} else {
1808	grid [frame $expgui(diffBox).d] -column 4 -row 5 \
1809	-columnspan 2 -sticky e
1810	}
1811	grid [label $expgui(diffBox).d.lDamp -text "Damping "] \
1812	-column 1 -row 1
1813	tk_optionMenu $expgui(diffBox).d.om entryvar(ddamp) 0 1 2 3 4 5 6 7 8 9
1814	grid $expgui(diffBox).d.om -column 2 -row 1
1815	grid columnconfigure $expgui(diffBox) 9 -weight 1
1816	grid columnconfigure $expgui(diffBox) 0 -weight 1
1817	update idletasks
1818	# enable traces on entryvar now
1819	set entrycmd(trace) 1
1820	}
1821
1822	# this gets the phase flags as set in the expgui(pflag*) elements
1823	# (linked to phase flag checkbuttons) and the sets the "HST xx NPHAS" flags
1824	# accordingly using SetPhaseFlag
1825	proc GetPhaseFlags {hist} {
1826	global expmap expgui
1827	set plist {}
1828	foreach p $expmap(phaselist) {
1829	if {$expgui(pflag$p)} {lappend plist $p}
1830	}
1831	SetPhaseFlag $hist $plist
1832	incr expgui(changed)
1833	mapexp
1834	}
1835
1836	#-----------------------------------------------------------------------
1837	# populate the Scaling page
1838	#-----------------------------------------------------------------------
1839	proc DisplayFrac {} {
1840	global expgui entrycmd entryvar entrybox expmap
1841
1842	# trap if more than one histogram is selected unless global mode
1843	if {$expgui(globalmode) == 0 && [llength $expgui(curhist)] > 1} {
1844	set expgui(curhist) [lindex $expgui(curhist) 0]
1845	}
1846
1847	# display the selected histograms
1848	$expgui(fracFrame).hs.lbox selection clear 0 end
1849	foreach h $expgui(curhist) {
1850	$expgui(fracFrame).hs.lbox selection set $h
1851	}
1852
1853	# disable traces on entryvar
1854	set entrycmd(trace) 0
1855
1856	# get histogram list
1857	set histlist {}
1858	foreach item $expgui(curhist) {
1859	lappend histlist [lindex $expmap(powderlist) $item]
1860	}
1861
1862	# must have at least one histogram selected here
1863	if {[llength $histlist] == 0} {
1864	foreach var {scale sref sdamp} {
1865	set entrycmd($var) ""
1866	set entryvar($var) ""
1867	}
1868	set parm [grid info $expgui(scaleBox).but1]
1869	if {$parm != ""} {
1870	grid forget $expgui(scaleBox).but1
1871	eval grid $expgui(scaleBox).ent1 $parm
1872	}
1873	# destroy the contents of the frame
1874	set phaseFractf1 $expgui(FracBox).f
1875	eval destroy [winfo children $phaseFractf1]
1876	# reenable traces on entryvar
1877	set entrycmd(trace) 1
1878	return
1879	}
1880
1881	#--------------
1882	# Scale factor
1883	#--------------
1884	if {$expgui(globalmode) != 0} {
1885	foreach var {scale sref sdamp} {
1886	set entrycmd($var) "histinfo [list $histlist] $var"
1887	set entryvar($var) [histinfo [lindex $histlist 0] $var]
1888	}
1889	# reset scale to black
1890	catch {$entrybox(scale) config -fg black}
1891	set parm [grid info $expgui(scaleBox).ent1]
1892	if {$parm != ""} {
1893	grid forget $expgui(scaleBox).ent1
1894	eval grid $expgui(scaleBox).but1 $parm
1895	}
1896	} else {
1897	set hist $histlist
1898	foreach var {scale sref sdamp} {
1899	set entrycmd($var) "histinfo $hist $var"
1900	set entryvar($var) [eval $entrycmd($var)]
1901	}
1902	# reset scale to black
1903	catch {$entrybox(scale) config -fg black}
1904	set parm [grid info $expgui(scaleBox).but1]
1905	if {$parm != ""} {
1906	grid forget $expgui(scaleBox).but1
1907	eval grid $expgui(scaleBox).ent1 $parm
1908	}
1909	}
1910
1911	#----------------
1912	# Phase Fractions
1913	#----------------
1914	set phaseFractf1 $expgui(FracBox).f
1915	# destroy the contents of the frame
1916	eval destroy [winfo children $phaseFractf1]
1917	if {$expgui(globalmode) != 0} {
1918	set txt "Phase Fractions for Histograms: [CompressList $histlist]"
1919	} else {
1920	set txt "Phase Fractions"
1921	}
1922	if $expgui(haveBW) {
1923	$expgui(fracFrame).f1.phaseFrac configure -text $txt
1924	} else {
1925	grid [label $phaseFractf1.txt -anchor center -text $txt] \
1926	-column 0 -row 0 -sticky news
1927	}
1928	# Create the frame inside the canvas, One frame for each Phase.
1929	foreach i {1 2 3 4 5 6 7 8 9} {set phasehistlist($i) ""}
1930	foreach hist $histlist {
1931	foreach i $expmap(phaselist_$hist) {
1932	lappend phasehistlist($i) $hist
1933	}
1934	}
1935	foreach i {1 2 3 4 5 6 7 8 9} {
1936	if {[llength $phasehistlist($i)] == 0} continue
1937	set framePF [frame $phaseFractf1.pF$i -relief groove -bd 4]
1938	grid $framePF -column 0 -row $i -sticky ew
1939	# Label Heading for each phase.
1940	if {$expgui(globalmode) != 0} {
1941	grid [label $framePF.l1 \
1942	-text "Phase $i Hist: [CompressList $phasehistlist($i)]"] \
1943	-column 0 -row 0 -sticky nws
1944	grid [button $framePF.but1 -text "Set Globally" \
1945	-command "editglobalparm hapinfo frac \"Phase $i Fraction\" \
1946	[list $phasehistlist($i)] $i" \
1947	] -column 1 -row 0
1948	} else {
1949	grid [label $framePF.l1 -text "Phase $i"] \
1950	-column 0 -row 0 -sticky nws
1951	grid [entry $framePF.ent -textvariable entryvar(frac$i) -width 15]\
1952	-column 1 -row 0
1953	set entrybox(frac$i) $framePF.ent
1954	}
1955	set entrycmd(frac$i) "hapinfo $hist $i frac"
1956	set entryvar(frac$i) [hapinfo $hist $i frac]
1957	grid [label $framePF.l2 -text " Refine"] \
1958	-column 2 -row 0 -sticky nws
1959	grid [checkbutton $framePF.cb -variable entryvar(frref$i)] \
1960	-column 3 -row 0 -sticky nws
1961	set entrycmd(frref$i) "hapinfo $hist $i frref"
1962	set entryvar(frref$i) [hapinfo $hist $i frref]
1963	grid [label $framePF.l3 -text " Damping"] \
1964	-column 4 -row 0 -sticky nws
1965	tk_optionMenu $framePF.tkOptDamp entryvar(frdamp$i) \
1966	0 1 2 3 4 5 6 7 8 9
1967	set entrycmd(frdamp$i) "hapinfo $hist $i frdamp"
1968	set entryvar(frdamp$i) [hapinfo $hist $i frdamp]
1969	grid $framePF.tkOptDamp -row 0 -sticky nsw -column 5
1970	}
1971	# resize the scroll window to match the actual
1972	update idletasks
1973	$expgui(FracBox) config -scrollregion [grid bbox $expgui(FracBox).f]
1974	$expgui(FracBox) config -width [lindex [grid bbox $expgui(FracBox).f] 2]
1975	update idletasks
1976	# enable traces on entryvar now
1977	set entrycmd(trace) 1
1978	}
1979
1980	#-----------------------------------------------------------------------
1981	# display the profile page
1982	#-----------------------------------------------------------------------
1983	proc DisplayProfile {} {
1984	global expgui entrycmd entryvar entrybox expmap
1985
1986	# trap if more than one histogram is selected unless global mode
1987	if {$expgui(globalmode) == 0 && [llength $expgui(curhist)] > 1} {
1988	set expgui(curhist) [lindex $expgui(curhist) 0]
1989	}
1990	# display the selected histograms
1991	$expgui(profFrame).hs.lbox selection clear 0 end
1992	foreach h $expgui(curhist) {
1993	$expgui(profFrame).hs.lbox selection set $h
1994	}
1995
1996	# destroy the contents of the frame
1997	eval destroy [winfo children $expgui(ProfileBox).f]
1998	# since the next steps can take a while, do a screen update
1999	update idletasks
2000
2001	if {$expgui(globalmode) == 0} {
2002	# must have at least one histogram selected here
2003	if {[llength $expgui(curhist)] == 0} return
2004	# disable traces on entryvar for right now
2005	set entrycmd(trace) 0
2006	set hist [lindex $expmap(powderlist) $expgui(curhist)]
2007	# no defined histograms?
2008	if {$hist == ""} return
2009	# Create one frame for each Phase.
2010	set ind -1
2011	set htype [string range $expmap(htype_$hist) 2 2]
2012	foreach i $expmap(phaselist_$hist) {
2013	incr ind
2014	# Label Heading for each phase.
2015	set ptype [string trim [hapinfo $hist $i proftype]]
2016	if {$expgui(haveBW)} {
2017	grid [TitleFrame $expgui(ProfileBox).f.$i \
2018	-text "Hist $hist -- Phase $i (type $ptype)" \
2019	-relief groove -bd 2] \
2020	-column 0 -row $ind -sticky ew
2021	set ProfileFrame [$expgui(ProfileBox).f.$i getframe]
2022	grid [frame $ProfileFrame.1] \
2023	-column 0 -row 0 -columnspan 10
2024	pack [label $ProfileFrame.1.l \
2025	-text Damping]\
2026	-side left
2027	} else {
2028	grid [frame $expgui(ProfileBox).f.$i -relief groove -bd 4] \
2029	-column 0 -row $ind -sticky ew
2030	set ProfileFrame $expgui(ProfileBox).f.$i
2031	grid [frame $ProfileFrame.1] \
2032	-column 0 -row 0 -columnspan 10 -sticky ew
2033	pack [label $ProfileFrame.1.l \
2034	-text "Phase $i (type $ptype) Damping"]\
2035	-side left
2036	}
2037	tk_optionMenu $ProfileFrame.1.tkOptDamp entryvar(pdamp_$i) \
2038	0 1 2 3 4 5 6 7 8 9
2039	set entrycmd(pdamp_$i) "hapinfo $hist $i pdamp"
2040	set entryvar(pdamp_$i) [hapinfo $hist $i pdamp]
2041	pack $ProfileFrame.1.tkOptDamp -side left
2042	pack [label $ProfileFrame.1.l1 \
2043	-text " Peak cutoff"]\
2044	-side left
2045	pack [entry $ProfileFrame.1.e1 \
2046	-width 10 -textvariable entryvar(pcut_$i)]\
2047	-side left
2048	set entrybox(pcut_$i) $ProfileFrame.1.e1
2049	set entrycmd(pcut_$i) "hapinfo $hist $i pcut"
2050	set entryvar(pcut_$i) [hapinfo $hist $i pcut]
2051
2052	pack [button $ProfileFrame.1.b1 \
2053	-text "Change Type" \
2054	-command "ChangeProfileType $hist $i"]\
2055	-side left
2056
2057	set col -1
2058	set row 1
2059	set nterms [hapinfo $hist $i profterms]
2060	set lbls "dummy [GetProfileTerms $i $hist $ptype]"
2061	for { set num 1 } { $num <= $nterms } { incr num } {
2062	set term {}
2063	catch {set term [lindex $lbls $num]}
2064	if {$term == ""} {set term $num}
2065	incr col
2066	grid [label $ProfileFrame.l${num}_${i} -text "$term"] \
2067	-row $row -column $col
2068	incr col
2069	grid [checkbutton $ProfileFrame.ref${num}_${i} \
2070	-variable entryvar(pref${num}_$i)] -row $row -column $col
2071	set entrycmd(pref${num}_$i) "hapinfo $hist $i pref$num"
2072	set entryvar(pref${num}_$i) [hapinfo $hist $i pref$num]
2073	incr col
2074	grid [entry $ProfileFrame.ent${num}_${i} \
2075	-textvariable entryvar(pterm${num}_$i)\
2076	-width 12] -row $row -column $col
2077	set entrybox(pterm${num}_$i) $ProfileFrame.ent${num}_${i}
2078	set entrycmd(pterm${num}_$i) "hapinfo $hist $i pterm$num"
2079	set entryvar(pterm${num}_$i) [hapinfo $hist $i pterm$num]
2080	if {$col > 6} {set col -1; incr row}
2081	}
2082	}
2083	grid columnconfigure $expgui(ProfileBox).f 0 -weight 1
2084	} else {
2085	# get histogram list
2086	set histlist {}
2087	foreach item $expgui(curhist) {
2088	lappend histlist [lindex $expmap(powderlist) $item]
2089	}
2090	# must have at least one histogram selected here
2091	if {[llength $histlist] == 0} return
2092	# disable traces on entryvar for right now
2093	set entrycmd(trace) 0
2094	# loop through histograms & phases, set up an array by phase & profile type
2095	catch {unset prtyparray histarray phasearray}
2096	foreach hist $histlist {
2097	foreach phase $expmap(phaselist_$hist) {
2098	set prtyp [string trim [hapinfo $hist $phase proftype]]
2099	set key ${prtyp}_$phase
2100	lappend prtyparray($key) $hist
2101	lappend histarray($key) $hist
2102	lappend phasearray($key) $phase
2103	}
2104	}
2105
2106	set ptype ""
2107	set i -1
2108	# loop over all combined phases and profile types, sorted 1st by profile number
2109	foreach key [lsort [array names prtyparray]] {
2110	# split key
2111	scan $key %d_%d prftyp p
2112
2113	if {$ptype != $prftyp \|\| !$expgui(globalphasemode)} {
2114	set ptype $prftyp
2115	set curhistlist $histarray($key)
2116	set curphaslist $phasearray($key)
2117
2118	set hist1 [lindex $curhistlist 0]
2119	set phase1 [lindex $curphaslist 0]
2120	set nterms [hapinfo $hist1 $phase1 profterms]
2121	set htype [string range $expmap(htype_$hist1) 2 2]
2122	set lbls "dummy [GetProfileTerms $phase1 $hist1 $ptype]"
2123	# Create a frame for this type
2124	incr i
2125	set boxtitle "Phase $p, hist [CompressList $histarray($key)]"
2126	if {$expgui(haveBW)} {
2127	grid [TitleFrame $expgui(ProfileBox).f.$i \
2128	-text "(type $ptype)" \
2129	-relief groove -bd 2] \
2130	-column 0 -row $i -sticky ew
2131	set ProfileFrame [$expgui(ProfileBox).f.$i getframe]
2132	grid [frame $ProfileFrame.0] \
2133	-column 0 -row 0 -columnspan 20 -sticky ew
2134	} else {
2135	grid [frame $expgui(ProfileBox).f.$i \
2136	-relief groove -bd 4] \
2137	-column 0 -row $i -sticky ew
2138	set ProfileFrame $expgui(ProfileBox).f.$i
2139	grid [frame $ProfileFrame.0] \
2140	-column 0 -row 0 -columnspan 20 -sticky ew
2141	grid [label $ProfileFrame.0.0 \
2142	-text "Profile Type $ptype "] -row 0 -column 0
2143	}
2144	grid [label $ProfileFrame.0.1 \
2145	-anchor w] -row 0 -column 1
2146	grid [frame $ProfileFrame.1] \
2147	-column 0 -row 1 -columnspan 20 -sticky ew
2148	grid [label $ProfileFrame.1.2 \
2149	-text "Damping"] -row 0 -column 2
2150	tk_optionMenu $ProfileFrame.1.tkOptDamp \
2151	entryvar(pdamp_$i) 0 1 2 3 4 5 6 7 8 9
2152	grid $ProfileFrame.1.tkOptDamp -row 0 -column 3
2153	grid [button $ProfileFrame.1.edit \
2154	-text "Global Edit"] -row 0 -column 4 -sticky w
2155	set entryvar(pdamp_$i) [hapinfo $hist $phase pdamp]
2156	grid [button $ProfileFrame.1.b1 -text "Change Type"] \
2157	-row 0 -column 5 -sticky w
2158	set col -1
2159	set row 2
2160	for { set num 1 } { $num <= $nterms } { incr num } {
2161	set term {}
2162	catch {set term [lindex $lbls $num]}
2163	if {$term == ""} {set term $num}
2164	incr col
2165	grid [label $ProfileFrame.l${num}_${i} \
2166	-text "$term"] -row $row -column $col
2167	incr col
2168	grid [checkbutton $ProfileFrame.ref${num}_${i} \
2169	-variable entryvar(pref${num}_$i)] \
2170	-row $row -column $col
2171	set entryvar(pref${num}_$i) [hapinfo $hist $phase pref$num]
2172	if {$col > 10} {set col -1; incr row}
2173	}
2174	grid columnconfigure $expgui(ProfileBox).f 0 -weight 1
2175	} else {
2176	# add to the current entry
2177	eval lappend curhistlist $histarray($key)
2178	eval lappend curphaslist $phasearray($key)
2179	append boxtitle "\nPhase $p, hist [CompressList $histarray($key)]"
2180	}
2181	$ProfileFrame.0.1 config -text $boxtitle
2182	$ProfileFrame.1.edit config -command "\
2183	EditProfile \"\n$boxtitle\" \
2184	[list $curhistlist] \
2185	[list $curphaslist]"
2186	$ProfileFrame.1.b1 config -command "ChangeProfileType \
2187	[list $curhistlist] [list $curphaslist]"
2188	set entrycmd(pdamp_$i) "hapinfo \
2189	[list $curhistlist] \
2190	[list $curphaslist] pdamp"
2191	for { set num 1 } { $num <= $nterms } { incr num } {
2192	set entrycmd(pref${num}_$i) "hapinfo \
2193	[list $curhistlist] \
2194	[list $curphaslist] pref$num"
2195	}
2196	}
2197	}
2198
2199	# resize the scroll window to match the actual
2200	update idletasks
2201	$expgui(ProfileBox) config -scrollregion [grid bbox $expgui(ProfileBox).f]
2202	$expgui(ProfileBox) config -width [lindex [grid bbox $expgui(ProfileBox).f] 2]
2203	update idletasks
2204	ResizeNotebook
2205	# enable traces on entryvar now
2206	set entrycmd(trace) 1
2207	}
2208
2209	# process the bit settings in the print options
2210	# bitnum -- the number of the bit to be tested/set starting at 0 for the LSBit
2211	proc printsetting {bitnum "action get" "value {}"} {
2212	global entryvar expgui
2213	if {$action == "get"} {
2214	return [expr ([expinfo print] & int(pow(2,$bitnum))) != 0]
2215	} elseif $value {
2216	set newval [expr ([expinfo print] \| int(pow(2,$bitnum)))]
2217	} else {
2218	set newval [expr ([expinfo print] & ~int(pow(2,$bitnum)))]
2219	}
2220	expinfo print set $newval
2221	set expgui(printopt) "Print Options ([expinfo print])"
2222	}
2223
2224	# need to respond to mouse presses -- control variable associated with extract Fobs
2225	# and set the LeBail extraction flags
2226	proc SetupExtractHist {} {
2227	global expgui entrycmd entryvar expmap
2228
2229	# display the selected histograms
2230	$expgui(lsFrame).hs.lbox selection clear 0 end
2231	foreach h $expgui(curhist) {
2232	$expgui(lsFrame).hs.lbox selection set $h
2233	}
2234
2235	# get histogram list
2236	set histlist {}
2237	foreach item $expgui(curhist) {
2238	set hist [lindex $expmap(powderlist) $item]
2239	if {$hist != ""} {lappend histlist $hist}
2240	}
2241	set entrycmd(fobsextract) "histinfo [list $histlist] foextract"
2242	if {[llength $histlist] == 0 \|\| [string trim $histlist] == ""} {
2243	set entrycmd(LBdamp) ""
2244	foreach phase {1 2 3 4 5 6 7 8 9} {
2245	$expgui(FobsExtractFrame).l$phase config -fg grey
2246	set expgui(Fextract$phase) {}
2247	foreach item $expgui(ExtractSettingsRadiobuttons) {
2248	${item}$phase config -state disabled -bd 1
2249	}
2250	}
2251	} elseif {[llength $histlist] == 1} {
2252	# disable traces on entryvar
2253	set entrycmd(trace) 0
2254	set entryvar(fobsextract) [histinfo $histlist foextract]
2255	set entrycmd(LBdamp) "histinfo $histlist LBdamp"
2256	set entryvar(LBdamp) [histinfo $histlist LBdamp]
2257	foreach phase {1 2 3 4 5 6 7 8 9} {
2258	# is the phase present?
2259	if {[lsearch -exact $expmap(phaselist_$histlist) $phase] == -1} {
2260	$expgui(FobsExtractFrame).l$phase config -fg grey
2261	set expgui(Fextract$phase) {}
2262	foreach item $expgui(ExtractSettingsRadiobuttons) {
2263	${item}$phase config -state disabled -bd 1
2264	}
2265	} else {
2266	$expgui(FobsExtractFrame).l$phase config -fg black
2267	foreach item $expgui(ExtractSettingsRadiobuttons) {
2268	${item}$phase config -state normal -bd 2
2269	}
2270	set expgui(Fextract$phase) [hapinfo $histlist $phase extmeth]
2271	}
2272	}
2273	} elseif {[llength $histlist] > 1} {
2274	# disable traces on entryvar
2275	set entrycmd(LBdamp) "histinfo [list $histlist] LBdamp"
2276	set entryvar(LBdamp) [histinfo [lindex $histlist 0] LBdamp]
2277	set entrycmd(trace) 0
2278	# multiple histograms need phases in any histogram
2279	foreach phase {1 2 3 4 5 6 7 8 9} {
2280	set gotphase($phase) 0
2281	}
2282	foreach hist $histlist {
2283	foreach phase $expmap(phaselist_$hist) {
2284	set gotphase($phase) 1
2285	}
2286	}
2287	foreach phase {1 2 3 4 5 6 7 8 9} {
2288	set expgui(Fextract$phase) {}
2289	if $gotphase($phase) {
2290	$expgui(FobsExtractFrame).l$phase config -fg black
2291	foreach item $expgui(ExtractSettingsRadiobuttons) {
2292	${item}$phase config -state normal -bd 2
2293	}
2294	} else {
2295	$expgui(FobsExtractFrame).l$phase config -fg grey
2296	foreach item $expgui(ExtractSettingsRadiobuttons) {
2297	${item}$phase config -state disabled -bd 1
2298	}
2299	}
2300	}
2301	}
2302	# reenable traces
2303	set entrycmd(trace) 1
2304	}
2305	# respond to a change in the fobs extraction method for a phase
2306	# force the main extraction flag on, if fobs extraction is selected for any phase
2307	proc HistExtractSet {phase} {
2308	global expgui entryvar expmap
2309	foreach item $expgui(curhist) {
2310	lappend histlist [lindex $expmap(powderlist) $item]
2311	}
2312	hapinfo $histlist $phase extmeth set $expgui(Fextract$phase)
2313	incr expgui(changed)
2314	if {$expgui(Fextract$phase) != 0} {set entryvar(fobsextract) 1}
2315	}
2316	#---------------------------- Global Edit Functions ------------------------
2317	proc editbackground {} {
2318	global expgui expmap entrycmd
2319	set histlist {}
2320	foreach n $expgui(curhist) {
2321	lappend histlist [lindex $expmap(powderlist) $n]
2322	}
2323	if {[llength $histlist] == 0} return
2324
2325	set w .back
2326	catch {destroy $w}
2327	toplevel $w -bg beige
2328	if {$expgui(globalmode) != 0} {
2329	wm title $w "Global Edit Background"
2330	} else {
2331	wm title $w "Edit Background"
2332	}
2333
2334	pack [frame $w.0 -bd 6 -relief groove -bg beige \
2335	] -side top -expand yes -fill both
2336	if {[llength $histlist] > 1} {
2337	grid [label $w.0.a \
2338	-text "Setting background terms for histograms [CompressList $histlist]" \
2339	-bg beige] -row 0 -column 0 -columnspan 10
2340	} else {
2341	grid [label $w.0.a \
2342	-text "Setting background terms for histogram $histlist" \
2343	-bg beige] -row 0 -column 0 -columnspan 4
2344	grid [button $w.0.bkg -text "Fit Background\nGraphically" \
2345	-command "QuitEditBackground $w; bkgedit $histlist"] \
2346	-row 0 -column 4 -rowspan 2
2347	grid columnconfig $w.0 0 -weight 1
2348	grid columnconfig $w.0 4 -weight 1
2349	}
2350	set hist [lindex $histlist 0]
2351	grid [label $w.0.b -text "Function type" -bg beige] -row 1 -column 0 -sticky e
2352
2353	# disable traces on expgui(backtype) & expgui(backterms) now
2354	set entrycmd(trace) 0
2355
2356	# number of terms
2357	set expgui(backtype) [histinfo $hist backtype]
2358	set expgui(orig_backtype) $expgui(backtype)
2359	set expgui(prev_backtype) $expgui(backtype)
2360	set typemenu [tk_optionMenu $w.0.type expgui(backtype) null]
2361	$typemenu delete 0 end
2362	foreach item {
2363	"1 - Shifted Chebyschev"
2364	"2 - Cosine Fourier series"
2365	"3 - Radial distribution peaks"
2366	"4 - Power series in Q**2n/n!"
2367	"5 - Power series in n!/Q**2n"
2368	"6 - Power series in Q2n/n! and n!/Q2n"
2369	"7 - Linear interpolation function"
2370	"8 - Reciprocal interpolation function"
2371	} {
2372	set val [lindex $item 0]
2373	$typemenu insert end radiobutton -variable expgui(backtype) \
2374	-label $item -value $val
2375	}
2376
2377	grid $w.0.type -row 1 -column 1
2378	grid [label $w.0.c -text " Number of terms" -bg beige] -row 1 -column 2
2379
2380	# function type
2381	set expgui(backterms) [histinfo $hist backterms]
2382	set expgui(orig_backterms) $expgui(backterms)
2383	set list {}; for {set i 1} {$i <= 36} {incr i} {lappend list $i}
2384	eval tk_optionMenu $w.0.terms expgui(backterms) $list
2385	grid $w.0.terms -row 1 -column 3
2386	# enable traces on expgui(backtype) & expgui(backterms) now
2387	set entrycmd(trace) 1
2388
2389	#set background terms
2390	for {set num 1 } { $num <= 36 } { incr num } {
2391	set var "bterm$num"
2392	set expgui($var) {}
2393	set expgui(orig_$var) {}
2394	}
2395	if {[llength $histlist] == 1} {
2396	for {set num 1 } { $num <= $expgui(backterms) } { incr num } {
2397	set var "bterm$num"
2398	set expgui($var) [histinfo $histlist $var]
2399	set expgui(orig_$var) $expgui($var)
2400	}
2401	}
2402
2403	pack [frame $w.1 -bd 6 -relief groove -bg beige] -side top \
2404	-expand yes -fill both
2405	ShowBackTerms $w.1
2406
2407	set expgui(temp) {}
2408	pack [frame $w.b -bg beige] -fill x -expand yes -side top
2409	grid [button $w.b.2 -text Set -command "destroy $w"] -row 0 -column 1
2410	grid [button $w.b.3 -text Quit \
2411	-command "QuitEditBackground $w"] -row 0 -column 2
2412	grid [button $w.b.help -text Help -bg yellow \
2413	-command "MakeWWWHelp expgui3.html EditBackground"] \
2414	-row 0 -column 4
2415	grid columnconfig $w.b 0 -weight 1
2416	grid columnconfig $w.b 3 -weight 1
2417	bind $w <Key-F1> "MakeWWWHelp expgui3.html EditBackground"
2418	bind $w <Return> "destroy $w"
2419
2420	# force the window to stay on top
2421	putontop $w
2422
2423	focus $w.b.2
2424	tkwait window $w
2425	afterputontop
2426
2427	if {$expgui(temp) != ""} return
2428
2429	if {$expgui(orig_backtype) != $expgui(backtype)} {
2430	histinfo $histlist backtype set $expgui(backtype)
2431	incr expgui(changed)
2432	}
2433	if {$expgui(orig_backterms) != $expgui(backterms)} {
2434	histinfo $histlist backterms set $expgui(backterms)
2435	incr expgui(changed)
2436	}
2437	for {set num 1 } { $num <= $expgui(backterms) } { incr num } {
2438	set var "bterm$num"
2439	if {$expgui(orig_$var) != $expgui($var)} {
2440	histinfo $histlist $var set $expgui($var)
2441	incr expgui(changed)
2442	}
2443	}
2444
2445	if {$expgui(globalmode) == 0} {
2446	set expgui(backtypelbl) "Function type [histinfo $hist backtype]"
2447	set expgui(backtermlbl) "([histinfo $hist backterms] terms)"
2448	}
2449	}
2450
2451	trace variable expgui(backterms) w ChangeBackTerms
2452	proc ChangeBackTerms {a b c} {
2453	global entrycmd expgui
2454	if !$entrycmd(trace) return
2455	ShowBackTerms .back.1
2456	}
2457
2458	trace variable expgui(backtype) w ChangeBackType
2459	# reset the terms to 1, 0, 0... when the number of terms increase
2460	proc ChangeBackType {a b c} {
2461	global entrycmd expgui
2462	if !$entrycmd(trace) return
2463	if {$expgui(prev_backtype) == $expgui(backtype)} return
2464	set expgui(prev_backtype) $expgui(backtype)
2465	for {set num 1 } { $num <= $expgui(backterms) } { incr num } {
2466	set var "bterm$num"
2467	if {$num == 1} {
2468	set expgui($var) 1.0
2469	} else {
2470	set expgui($var) 0.0
2471	}
2472	}
2473	}
2474
2475	proc ShowBackTerms {w } {
2476	global expgui expmap
2477	# destroy the contents of the frame
2478	eval destroy [winfo children $w]
2479	set histlist {}
2480	foreach n $expgui(curhist) {
2481	lappend histlist [lindex $expmap(powderlist) $n]
2482	}
2483	set widgetsPerRow 4
2484	for {set rows 2; set num 1 } { $num <= $expgui(backterms) } { incr rows } {
2485	for {set cols 0} { (2*$widgetsPerRow > $cols) && ($num <= $expgui(backterms)) } { incr num } {
2486	set var "bterm$num"
2487	grid [label $w.l$num -text $num -bg beige] \
2488	-row $rows -column $cols -sticky nes
2489	incr cols
2490	grid [entry $w.e$num -width 15 -textvariable expgui($var) \
2491	] -row $rows -column $cols -sticky news
2492	incr cols
2493	}
2494	}
2495	}
2496
2497	proc QuitEditBackground {w} {
2498	global expgui
2499	# lets find out if anything changed
2500	set changed 0
2501	if {$expgui(orig_backtype) != $expgui(backtype)} {
2502	set changed 1
2503	}
2504	if {$expgui(orig_backterms) != $expgui(backterms)} {
2505	set changed 1
2506	}
2507	for {set num 1 } { $num <= $expgui(backterms) } { incr num } {
2508	set var "bterm$num"
2509	if {$expgui(orig_$var) != $expgui($var)} {
2510	set changed 1
2511	break
2512	}
2513	}
2514	if $changed {
2515	set decision [tk_dialog .changes "Abandon Changes" \
2516	"You have made changes to the background. Ok to abandon changes?" \
2517	warning 0 Abandon Keep]
2518	if !$decision {
2519	set expgui(temp) "Quit"
2520	destroy $w
2521	}
2522	} else {
2523	set expgui(temp) "Quit"
2524	destroy $w
2525	}
2526	}
2527
2528	# this probably needs work
2529	proc editglobalparm {cmd variable title "histlist {}" "phase {}"} {
2530	global expgui expmap
2531	set w .global
2532	catch {destroy $w}
2533	toplevel $w -bg beige
2534	wm title $w "Edit Global Parameter"
2535	set expgui(temp) {}
2536	if {[llength $histlist] == 0} {
2537	set hist {}
2538	foreach n $expgui(curhist) {
2539	lappend hist [lindex $expmap(powderlist) $n]
2540	}
2541	} else {
2542	set hist $histlist
2543	}
2544	pack [frame $w.0 -bd 6 -relief groove -bg beige] \
2545	-side top -expand yes -fill both
2546	grid [label $w.0.a -text "Setting $title for histograms [CompressList $hist]"\
2547	-bg beige] \
2548	-row 0 -column 0 -columnspan 10
2549	grid [entry $w.0.b -textvariable expgui(temp)] \
2550	-row 1 -column 0
2551
2552
2553	pack [frame $w.b -bg beige] -fill x -expand yes -side top
2554	pack [button $w.b.2 -text Set -command "destroy $w"] -side left
2555	pack [button $w.b.3 -text Quit -command "set expgui(temp) {}; destroy $w"] -side left
2556	pack [button $w.b.help -text Help -bg yellow \
2557	-command "MakeWWWHelp expgui3.html EditParm"] -side right
2558	bind $w <Key-F1> "MakeWWWHelp expgui3.html EditParm"
2559	bind $w <Return> "destroy $w"
2560
2561	# force the window to stay on top
2562	putontop $w
2563	focus $w.b.2
2564	tkwait window $w
2565	afterputontop
2566
2567	if {$expgui(temp) != ""} {
2568	foreach h $hist {
2569	if {$cmd == "histinfo"} {
2570	histinfo $h $variable set $expgui(temp)
2571	incr expgui(changed)
2572	if $expgui(debug) {
2573	puts "histinfo $h $variable set $expgui(temp)"
2574	}
2575	} elseif {$cmd == "hapinfo"} {
2576	hapinfo $h $phase $variable set $expgui(temp)
2577	incr expgui(changed)
2578	if $expgui(debug) {
2579	puts "hapinfo $phase $h $variable set $expgui(temp)"
2580	}
2581	} else {
2582	error "$cmd unimplemented"
2583	}
2584	}
2585	}
2586	}
2587
2588	proc EditProfile {title histlist phaselist} {
2589	global expgui expmap entrycmd
2590	set w .back
2591	catch {destroy $w}
2592	toplevel $w -bg beige
2593	wm title $w "Global Edit Profile"
2594	set hist [lindex $histlist 0]
2595	set phase [lindex $phaselist 0]
2596	set ptype [string trim [hapinfo $hist $phase proftype]]
2597	set htype [string range $expmap(htype_$hist) 2 2]
2598	set nterms [hapinfo $hist $phase profterms]
2599
2600	pack [frame $w.0 -bd 6 -relief groove -bg beige \
2601	] -side top -expand yes -fill both
2602	grid [label $w.0.a \
2603	-text "Setting profile terms: $title" \
2604	-bg beige] -row 0 -column 0 -columnspan 10
2605	grid [label $w.0.b -text "Function type $ptype" -bg beige] -row 1 -column 0
2606	grid [label $w.0.c -text " Peak cutoff" -bg beige] -row 1 -column 3
2607	grid [entry $w.0.d -width 10 ] -row 1 -column 4
2608	set entrylist {}
2609	lappend entrylist "pcut $w.0.d"
2610
2611	set col -1
2612	set row 1
2613	set lbls "dummy [GetProfileTerms $phase $hist $ptype]"
2614	pack [frame $w.1 -bd 6 -relief groove -bg beige \
2615	] -side top -expand yes -fill both
2616	for { set num 1 } { $num <= $nterms } { incr num } {
2617	set term {}
2618	catch {set term [lindex $lbls $num]}
2619	if {$term == ""} {set term $num}
2620	incr col
2621	grid [label $w.1.l${num} -text "$term" -bg beige] \
2622	-row $row -column $col
2623	incr col
2624	grid [entry $w.1.ent${num} \
2625	-width 14] -row $row -column $col
2626	lappend entrylist "pterm$num $w.1.ent${num}"
2627	if {$col > 6} {set col -1; incr row}
2628	}
2629	pack [frame $w.b -bg beige] -fill x -expand yes -side top
2630	grid [button $w.b.2 -text Set \
2631	-command "SetEditProfile [list $entrylist] [list $phaselist] \
2632	[list $histlist] $w"] -row 0 -column 1
2633	grid [button $w.b.3 -text Quit \
2634	-command "QuitEditProfile $w [list $entrylist]"] -row 0 -column 2
2635	grid [button $w.b.help -text Help -bg yellow \
2636	-command "MakeWWWHelp expgui5.html GlobalEdit"] \
2637	-row 0 -column 4
2638	grid columnconfig $w.b 0 -weight 1
2639	grid columnconfig $w.b 3 -weight 1
2640	bind $w <Key-F1> "MakeWWWHelp expgui5.html GlobalEdit"
2641	bind $w <Return> "QuitEditProfile $w [list $entrylist]"
2642
2643	# force the window to stay on top
2644	putontop $w
2645	focus $w.b.2
2646	tkwait window $w
2647	afterputontop
2648	}
2649
2650	proc SetEditProfile {entrylist phaselist histlist w} {
2651	global expgui
2652	foreach item $entrylist {
2653	set value [ [lindex $item 1] get ]
2654	if {$value != ""} {
2655	hapinfo $histlist $phaselist [lindex $item 0] set $value
2656	incr expgui(changed)
2657	if $expgui(debug) {
2658	puts "hapinfo [list $phaselist] [list $histlist] [lindex $item 0] set $value"
2659	}
2660	}
2661	}
2662	destroy $w
2663	}
2664
2665	proc QuitEditProfile {w entrylist} {
2666	global expgui
2667	# lets find out if anything changed
2668	set changed 0
2669	foreach item $entrylist {
2670	if {[ [lindex $item 1] get ] != ""} {set changed 1; break}
2671	}
2672	if $changed {
2673	set decision [tk_dialog .changes "Abandon Changes" \
2674	"You have made changes to the Profile. Ok to abandon changes?" \
2675	warning 0 Abandon Keep]
2676	if !$decision {destroy $w}
2677	} else {
2678	destroy $w
2679	}
2680	}
2681
2682	##############################################################################
2683	## #############################################
2684	## END OF THE PROCEDURES SECTION #############################################
2685	## #############################################
2686	##############################################################################
2687
2688	# <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
2689	# <<<<<<<<<<<<<<<<<<<<<<<<<<<<<< <<<<<<<<<<<<<<<<<<<
2690	# <<<<<<<<<<<<<<<<<<<<<<<<<<<<<< BEGIN: GUI SECTION >>>>>>>>>>>>>>>>>>>
2691	# >>>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>
2692	# >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
2693	# A frame for menu items at top of display
2694	set expgui(fm) [frame .fm -relief raised -borderwidth 2 -width 150 -height 40]
2695	# Pack the menu frame.
2696	pack $expgui(fm) -fill x -side top -anchor n
2697
2698	# create a button bar
2699	pack [frame .bar -relief raised -bd 2 -bg beige] -fill x -side top -anchor n
2700
2701	# Creating the notebook and panes
2702
2703	# create an array element describing each notebook page (used with BW only)
2704	# element 0 -- pane name
2705	# 1 -- Label on frame
2706	# 2 -- initialization command
2707	# 3 -- update command
2708	# 4 -- 0/1 Use 1 if pane should be disabled in when all histograms
2709	# are selected in global mode, 0 otherwise
2710	# 5 -- Web page for pane
2711	# 6 -- name anchor on Web page for pane
2712	set expgui(notebookpagelist) {
2713	{lsFrame "LS Controls" \
2714	"" \
2715	SetupExtractHist \
2716	0 expgui1.html ""}
2717	{phaseFrame Phase \
2718	"" \
2719	"SelectOnePhase \$expgui(curPhase); DisplayAllAtoms noreset" \
2720	0 expgui2.html ""}
2721	{histFrame Histogram \
2722	MakeHistPane \
2723	DisplayHistogram \
2724	1 expgui3.html ""}
2725	{fracFrame Scaling \
2726	MakeScalingPane \
2727	DisplayFrac \
2728	0 expgui4.html ""}
2729	{profFrame Profile \
2730	MakeProfilePane \
2731	DisplayProfile \
2732	1 expgui5.html ""}
2733	{consFrame Constraints \
2734	"source [file join $expgui(scriptdir) atomcons.tcl]; MakeConstraintsPane" \
2735	DisplayConstraintsPane \
2736	0 expgui6.html ""}
2737	{orientFrame "MD Pref Orient" \
2738	MakeOrientPane \
2739	DisplayOrient \
2740	0 expgui7.html MD}
2741	{odfFrame "SH Pref Orient" \
2742	"source [file join $expgui(scriptdir) odf.tcl]; MakeODFPane" \
2743	DisplayODFPane \
2744	0 expgui7.html ODF}
2745	}
2746
2747	if $expgui(haveBW) {
2748	pack [NoteBook .n -bd 2] -expand yes -fill both
2749	foreach item $expgui(notebookpagelist) {
2750	set frm [lindex $item 0]
2751	set expgui($frm) [\
2752	.n insert end $frm -text [lindex $item 1] \
2753	-createcmd [lindex $item 2] \
2754	-raisecmd "set expgui(pagenow) $frm; [lindex $item 3]"]
2755
2756	# at this time expgui(frameactionlist) is generated
2757	# from expgui(notebookpagelist), but in the future it might
2758	# make sense to use expgui(notebookpagelist) directly
2759	lappend expgui(frameactionlist) "$frm [list [lindex $item 3]]"
2760
2761	# panes to disable in global "all" mode
2762	if {[lindex $item 4]} {
2763	lappend expgui(GlobalModeAllDisable) \
2764	"$frm \{.n itemconfigure $frm\}"
2765	}
2766	}
2767	} else {
2768	Notebook:create .n \
2769	-pages {lsFrame phaseFrame histFrame fracFrame profFrame}
2770	pack .n -anchor w -fill both -expand yes
2771	foreach item {lsFrame phaseFrame histFrame fracFrame profFrame \
2772	orientFrame} \
2773	page {"LS Controls" Phase Histogram Scaling Profile \
2774	"MD Pref Orient"} {
2775	set expgui($item) [Notebook:frame .n $item]
2776	Notebook:pageconfig .n $item -command "InitPage $item" -title $page
2777	}
2778	lappend expgui(frameactionlist) "lsFrame SetupExtractHist"
2779	lappend expgui(frameactionlist) "phaseFrame {DisplayAllAtoms noreset}"
2780	lappend expgui(frameactionlist) "histFrame DisplayHistogram"
2781	lappend expgui(frameactionlist) "fracFrame DisplayFrac"
2782	lappend expgui(frameactionlist) "profFrame DisplayProfile"
2783	lappend expgui(frameactionlist) "orientFrame DisplayOrient"
2784	set expgui(GlobalModeAllDisable) {}
2785	lappend expgui(GlobalModeAllDisable) "histFrame {Notebook:pageconfig .n histFrame}"
2786	lappend expgui(GlobalModeAllDisable) "profFrame {Notebook:pageconfig .n profFrame}"
2787	}
2788
2789	# this is used to bring up the selected frame
2790	proc RaisePage {nextpage} {
2791	global expgui
2792	if $expgui(haveBW) {
2793	.n see $nextpage
2794	.n raise $nextpage
2795	set expgui(pagenow) $nextpage
2796	} else {
2797	Notebook:raise .n $nextpage
2798	InitPage $nextpage
2799	}
2800	}
2801	# this is only called when BWidget is not in use
2802	proc InitPage {nextpage} {
2803	global expgui
2804	set expgui(pagenow) $nextpage
2805	UpdateCurrentPage
2806	}
2807	# resize the notebook to fit all the tabs and the largest page
2808	proc ResizeNotebook {} {
2809	global expgui
2810	if {$expgui(haveBW)} {
2811	.n compute_size
2812	} else {
2813	Notebook:resize .n
2814	}
2815	}
2816
2817	#----------------------------------------------------------------------------
2818	proc MakePhasePane {} {
2819	#\/ \/ \/ \/ \/ \/ \/ BEGINNING OF PHASE PANE CODE \/ \/ \/ \/ \/ \/ \/
2820	global expgui entryvar entrybox entrycmd
2821	frame $expgui(phaseFrame).top
2822	set frameLatt [frame $expgui(phaseFrame).frameLatt]
2823	# This is a big frame in the Phase notebook pane to hold atomic data.
2824	set fbig [frame $expgui(phaseFrame).fbig -width 180 \
2825	-relief raised -borderwidth 4]
2826	# This is a frame just below the big frame: for edits
2827	set frame3 [frame $expgui(phaseFrame).frame3 -width 100 \
2828	-relief raised -borderwidth 4 -bg $expgui(bkgcolor1)]
2829
2830	grid $expgui(phaseFrame).top -sticky news -row 0 -column 0
2831	grid $frameLatt -sticky news -row 2 -column 0
2832	grid $fbig -sticky news -row 3 -column 0
2833	# give extra space to the atoms box
2834	grid columnconfigure $expgui(phaseFrame) 0 -weight 1
2835	grid rowconfigure $expgui(phaseFrame) 3 -weight 1
2836	grid $frame3 -sticky news -row 4 -column 0
2837	grid columnconfigure $expgui(phaseFrame) 0 -weight 1
2838	grid rowconfigure $expgui(phaseFrame) 3 -weight 1
2839	grid [frame $expgui(phaseFrame).top.ps] -column 0 -row 0 -sticky w
2840	# this is where the buttons will go
2841	pack [label $expgui(phaseFrame).top.ps.0 -text "No Phases"] -side left
2842
2843	grid [label $expgui(phaseFrame).top.lA -text title: \
2844	-fg blue ] -column 1 -row 0 -sticky e
2845	grid [entry $expgui(phaseFrame).top.lB -textvariable entryvar(phasename) \
2846	-fg blue -width 45] -column 2 -row 0 -sticky e
2847	grid columnconfigure $expgui(phaseFrame).top 1 -weight 1
2848	# ------------- Lattice Parameter Box ------------------
2849	set row 0
2850	foreach col {2 4 6} var {a b c} lbl {a b c} {
2851	grid [label $frameLatt.l$var -text $lbl] \
2852	-column $col -row $row -padx 5 -sticky e
2853	incr col
2854	grid [entry $frameLatt.e$var -textvariable entryvar($var) -width 10] \
2855	-column $col -row $row -padx 5
2856	set entrybox($var) $frameLatt.e$var
2857	}
2858	incr row
2859	foreach col {2 4 6} var {alpha beta gamma} lbl {a b g} {
2860	grid [label $frameLatt.l$var -text $lbl -font symbol] \
2861	-column $col -row $row -padx 5 -sticky e
2862	incr col
2863	grid [entry $frameLatt.e$var -textvariable entryvar($var) -width 10] \
2864	-column $col -row $row -padx 5
2865	set entrybox($var) $frameLatt.e$var
2866	}
2867
2868	grid [label $frameLatt.lr -text "Refine Cell"] -column 8 -row 0 -padx 5 -sticky e
2869	grid [label $frameLatt.ld -text "Cell damping"] -column 8 -row 1 -padx 5 -sticky e
2870	set cFlag [checkbutton $frameLatt.c -text "" -variable entryvar(cellref)]
2871	grid $cFlag -column 9 -row 0 -padx 5 -sticky e
2872	tk_optionMenu $frameLatt.om entryvar(celldamp) 0 1 2 3 4 5 6 7 8 9
2873	grid $frameLatt.om -column 9 -row 1 -padx 5 -sticky e
2874	grid [label $frameLatt.phasetype -textvariable expgui(phasetype) -fg blue] \
2875	-column 1 -row 0 -rowspan 2
2876	if [file executable $expgui(exptool)] {
2877	grid [button $expgui(phaseFrame).frameLatt.newp \
2878	-text "Add\nPhase" -padx 1.5m -command MakeAddPhaseBox \
2879	] -column 0 -row 0 -rowspan 2 -sticky w
2880	}
2881	grid columnconfig $frameLatt 1 -weight 1
2882	grid columnconfig $frameLatt 0 -weight 1
2883	#-------------- Begin Atom Coordinates Box ------------------------------
2884	grid [listbox $fbig.title -height 1 -relief flat \
2885	-exportselection 0 -bg lightgrey -fg black \
2886	-selectforeground black -selectbackground lightgrey] \
2887	-row 0 -column 0 -sticky ew
2888	set expgui(atomtitle) $fbig.title
2889	bind $expgui(atomtitle) <Button-1> {
2890	set i [lsearch {number type mult x y z occupancy} $expgui(asorttype)]
2891	incr i
2892	set expgui(asorttype) [lindex {number type mult x y z occupancy number} $i]
2893	DisplayAllAtoms
2894	}
2895	bind $expgui(atomtitle) <Button-3> {set expgui(asorttype) number; DisplayAllAtoms}
2896
2897	$expgui(atomtitle) configure -font $expgui(coordfont) -selectmode extended
2898	grid [listbox $fbig.lbox -height 10 \
2899	-exportselection 0 \
2900	-xscrollcommand " $fbig.bscr set"\
2901	-yscrollcommand " $fbig.rscr set"\
2902	] -row 1 -column 0 -sticky news
2903	set expgui(atomlistbox) $fbig.lbox
2904	$expgui(atomlistbox) configure -font $expgui(coordfont) -selectmode extended
2905	grid [scrollbar $fbig.bscr -orient horizontal \
2906	-command "move2boxes \" $fbig.title $fbig.lbox \" " \
2907	] -row 2 -column 0 -sticky ew
2908	grid [scrollbar $fbig.rscr -command "$fbig.lbox yview" \
2909	] -row 1 -column 1 -sticky ns
2910	# give extra space to the atoms box
2911	grid columnconfigure $fbig 0 -weight 1
2912	grid rowconfigure $fbig 1 -weight 1
2913
2914	# BIND mouse in editbox
2915	bind $expgui(atomlistbox) <ButtonRelease-1> editRecord
2916	bind $expgui(atomlistbox) <Button-3> SelectAllAtoms
2917
2918	#-------------- End Atoms Section ---------------------------------
2919
2920	# --------------------------- Begin Edit Box ------------------------
2921	grid [set expgui(EditingAtoms) [label $frame3.top -bg $expgui(bkgcolor1) -fg blue]] \
2922	-column 0 -row 0 -padx 2 -pady 3 -columnspan 10 -sticky w
2923	if [file executable $expgui(exptool)] {
2924	button $frame3.newa -text "Add New Atoms" \
2925	-bg $expgui(bkgcolor1) -highlightthickness 0 \
2926	-command {MakeAddAtomsBox $expgui(curPhase)}
2927	grid $frame3.newa -column 11 -row 0
2928	}
2929	button [set expgui(atomxform) $frame3.xa] \
2930	-bg $expgui(bkgcolor1) -highlightthickness 0 \
2931	-command {MakeXformAtomsBox $expgui(curPhase)}
2932	grid $expgui(atomxform) -column 11 -row 1 -sticky ew
2933
2934	set f3l1 [label $frame3.l1 -text "Refinement Flags:" -bg $expgui(bkgcolor1)]
2935	grid $f3l1 -column 0 -row 1 -padx 2 -sticky nsw -pady 3
2936	foreach lbl {X U F} var {xref uref fref} col {1 2 3} {
2937	grid [checkbutton $frame3.cf$col \
2938	-text $lbl -variable entryvar($var) \
2939	-bg $expgui(bkgcolor1) -highlightthickness 0 \
2940	-activebackground $expgui(bkgcolor1)] \
2941	-column $col -row 1 -padx 4 -pady 3 -sticky w
2942	}
2943	set f3l4 [label $frame3.l4 -text " Damping:" -bg $expgui(bkgcolor1)]
2944	grid $f3l4 -column 4 -row 1 -padx 2 -sticky nsw -pady 3
2945
2946	set col 4
2947	foreach var {xdamp udamp fdamp} num {2 3 4} lbl {X U F} {
2948	grid [label $frame3.lom$num -text $lbl \
2949	-bg $expgui(bkgcolor1)] \
2950	-column [incr col] -row 1 -padx 2 -pady 3 -sticky w
2951	tk_optionMenu $frame3.om$num entryvar($var) 0 1 2 3 4 5 6 7 8 9
2952	$frame3.om$num config -highlightthickness 0
2953	grid $frame3.om$num -column [incr col] -row 1 -padx 2 -pady 3 -sticky w
2954	}
2955	set expgui(atomreflbl) "$frame3.l1 $frame3.l4 $frame3.lom2 $frame3.lom3 $frame3.lom4 "
2956	set expgui(atomref) "$frame3.cf1 $frame3.cf2 $frame3.cf3 $frame3.om2 $frame3.om3 $frame3.om4"
2957
2958	set coords [frame $frame3.coords -width 100 -borderwidth 0 -bg $expgui(bkgcolor1)]
2959	grid $coords -column 0 -row 6 -columnspan 12 -sticky nsew
2960
2961	set f3l1 [label $frame3.coords.l1 -text "Label" -bg $expgui(bkgcolor1)]
2962	grid $f3l1 -column 0 -row 4 -padx 2 -sticky nsw -pady 3
2963	set expgui(atomlabels) $f3l1
2964
2965	set f3e1 [entry $frame3.coords.e1 -textvariable entryvar(label) -width 6]
2966	grid $f3e1 -column 1 -row 4 -padx 2 -sticky nsw -pady 3
2967	set expgui(atomentry) $f3e1
2968
2969	set f3l8 [label $frame3.coords.l8 -text "Coordinates" -bg $expgui(bkgcolor1)]
2970	grid $f3l8 -column 2 -row 4 -padx 2 -sticky nsw -pady 3
2971	lappend expgui(atomlabels) $f3l8
2972	set f3l11 [label $frame3.coords.l11 -text "Occupancy" -bg $expgui(bkgcolor1)]
2973	grid $f3l11 -column 6 -row 4 -padx 2 -sticky nsw -pady 3
2974	lappend expgui(atomlabels) $f3l11
2975
2976	foreach var {x y z frac} col {3 4 5 7} {
2977	set entrybox($var) [entry $frame3.coords.e$var \
2978	-textvariable entryvar($var) -width 10]
2979	grid $entrybox($var) -column $col -row 4 -padx 2 -sticky nsw -pady 3
2980	lappend expgui(atomentry) $entrybox($var)
2981	}
2982
2983
2984	set f3f31 [frame $frame3.f3f31 -width 100 -borderwidth 0 -bg $expgui(bkgcolor1)]
2985	grid $f3f31 -column 0 -row 7 -columnspan 12
2986	set expgui(anisolabels) {}
2987	foreach lbl {13 14 15 16 17 18} txt {Uiso U22 U33 U12 U13 U23} {
2988	lappend expgui(anisolabels) [\
2989	label $f3f31.l$lbl -text $txt -bg $expgui(bkgcolor1)
2990	]
2991	}
2992	set expgui(anisoentry) {}
2993	foreach i {e13 e14 e15 e16 e17 e18} var {U11 U22 U33 U12 U13 U23} {
2994	lappend expgui(anisoentry) [\
2995	entry $f3f31.$i -textvariable entryvar($var) \
2996	-width 10]
2997	set entrybox($var) $f3f31.$i
2998	}
2999
3000	set col 0
3001	foreach item1 $expgui(anisolabels) item2 $expgui(anisoentry) {
3002	grid $item1 -column $col -row 0 -sticky nsw -pady 3
3003	incr col
3004	grid $item2 -column $col -row 0 -sticky nsw -pady 3
3005	incr col
3006	}
3007	# --------------------------- End Edit Box -------------------------
3008
3009	#/\ /\ /\ /\ /\ /\ /\ END OF PHASE PANE CODE /\ /\ /\ /\ /\ /\ /\ /\ /
3010	# resize in case the pane needs more space
3011	ResizeNotebook
3012	}
3013
3014	proc move2boxes {boxlist args} {
3015	foreach listbox $boxlist {
3016	eval $listbox xview $args
3017	}
3018	}
3019	#-----------------------------------------------------------------------------
3020	proc MakeHistPane {} {
3021	#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
3022	global expgui
3023
3024	grid columnconfigure $expgui(histFrame) 0 -weight 1
3025	grid rowconfigure $expgui(histFrame) 1 -weight 1
3026	grid rowconfigure $expgui(histFrame) 2 -weight 1
3027	grid rowconfigure $expgui(histFrame) 3 -weight 1
3028
3029	grid [frame $expgui(histFrame).hs] \
3030	-column 0 -row 0 -rowspan 10 -sticky nsew
3031	MakeHistBox $expgui(histFrame).hs
3032	bind $expgui(histFrame).hs.lbox <ButtonRelease-1> {
3033	set expgui(curhist) [$expgui(histFrame).hs.lbox curselection]
3034	DisplayHistogram
3035	}
3036	bind $expgui(histFrame).hs.lbox <Button-3> {
3037	if $expgui(globalmode) {
3038	$expgui(histFrame).hs.lbox selection set 0 end
3039	set expgui(curhist) [$expgui(histFrame).hs.lbox curselection]
3040	DisplayHistogram
3041	}
3042	}
3043
3044	frame $expgui(histFrame).top -borderwidth 4 -relief groove
3045	grid [label $expgui(histFrame).top.txt] -row 0 -column 0
3046	if $expgui(haveBW) {
3047	foreach item {backBox diffBox} num {2 3} \
3048	title {Background "Diffractometer Constants"} {
3049	TitleFrame $expgui(histFrame).$item \
3050	-borderwidth 4 -side left -relief groove -text $title
3051	set expgui($item) [$expgui(histFrame).$item getframe]
3052	grid $expgui(histFrame).$item -column 1 -row $num -sticky nsew
3053	grid rowconfigure $expgui(histFrame) $num -minsize 100
3054	}
3055	} else {
3056	foreach item {backBox diffBox} num {1 2} \
3057	title {Background "Diffractometer Constants"} {
3058	frame $expgui(histFrame).$item -borderwidth 4 -relief groove
3059	grid $expgui(histFrame).$item -column 1 -row $num -sticky nsew
3060	set expgui($item) $expgui(histFrame).$item
3061	grid [label $expgui(histFrame).$item.title -text $title] \
3062	-row 0 -column 0 -columnspan 10 -sticky nw
3063	}
3064	}
3065	if [file executable $expgui(exptool)] {
3066	button $expgui(histFrame).newh -text "Add New Histogram" -command MakeAddHistBox
3067	grid $expgui(histFrame).newh -column 1 -row 6
3068	}
3069
3070	# BACKGROUND information.
3071	# <<<<<<<<<<<<<<<<<<<<<<<<< BACKGROUND <<<<<<<<<<<<<<<<<<<<<
3072	grid [frame $expgui(backBox).frm1 ] -row 0 -column 0 -columnspan 11
3073	grid [label $expgui(backBox).frm1.lBGType \
3074	-textvariable expgui(backtypelbl)] \
3075	-row 1 -column 0 -sticky nws -padx 2 -pady 3
3076	grid [label $expgui(backBox).frm1.lBGTerms \
3077	-textvariable expgui(backtermlbl)] \
3078	-row 1 -column 1 -sticky nws -padx 2 -pady 3
3079	grid [button $expgui(backBox).frm1.edit -textvariable expgui(bkglbl) \
3080	-command editbackground] \
3081	-row 1 -column 2 -columnspan 3 -sticky w -padx 2 -pady 3
3082	grid [frame $expgui(backBox).frm2 ] \
3083	-row 1 -column 0 -columnspan 11 -sticky e
3084	grid [label $expgui(backBox).frm2.lfBG -text " Refine background" ] \
3085	-row 2 -column 1 -sticky news -padx 4 -pady 3
3086	grid [checkbutton $expgui(backBox).frm2.rfBG -text "" \
3087	-variable entryvar(bref) ] \
3088	-row 2 -column 2 -sticky news -padx 4 -pady 3
3089	grid [label $expgui(backBox).frm2.lBGDamp -text Damping ] \
3090	-row 2 -column 3 -sticky w -padx 2 -pady 3
3091	tk_optionMenu $expgui(backBox).frm2.om entryvar(bdamp) 0 1 2 3 4 5 6 7 8 9
3092	grid $expgui(backBox).frm2.om \
3093	-row 2 -column 4 -sticky news -padx 4 -pady 3 -sticky e
3094	#^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^END OF HISTOGRAM PANE CODE ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^
3095	# insert the histograms & resize in case the pane needs more space
3096	sethistlist
3097	ResizeNotebook
3098	}
3099	###############################################################################
3100	proc MakeScalingPane {} {
3101	#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
3102	global expgui entryvar entrybox
3103
3104	pack [frame $expgui(fracFrame).hs] -side left -expand y -fill both
3105	MakeHistBox $expgui(fracFrame).hs
3106	bind $expgui(fracFrame).hs.lbox <ButtonRelease-1> {
3107	set expgui(curhist) [$expgui(fracFrame).hs.lbox curselection]
3108	DisplayFrac
3109	}
3110	bind $expgui(fracFrame).hs.lbox <Button-3> {
3111	if $expgui(globalmode) {
3112	$expgui(fracFrame).hs.lbox selection set 0 end
3113	set expgui(curhist) [$expgui(fracFrame).hs.lbox curselection]
3114	DisplayFrac
3115	}
3116	}
3117
3118	pack [frame $expgui(fracFrame).f1] -fill both -expand true
3119	# Create a large canvas area containing a frame for each phase in the data set.
3120	# The canvas and vertical scrollbar are inside a frame called f1
3121	if $expgui(haveBW) {
3122	TitleFrame $expgui(fracFrame).f1.scaleBox \
3123	-borderwidth 4 -text "Scale Factor"
3124	# -borderwidth 4 -width 600 -height 100 -label "Scale Factor"
3125	grid $expgui(fracFrame).f1.scaleBox -column 0 -row 0 -sticky nsew -columnspan 2
3126	set expgui(scaleBox) [$expgui(fracFrame).f1.scaleBox getframe]
3127	grid [label $expgui(scaleBox).histSFLabel -text Scale] \
3128	-row 1 -column 0 -sticky nws -padx 2 -pady 3
3129	} else {
3130	frame $expgui(fracFrame).f1.scaleBox -borderwidth 4 -relief groove
3131	grid $expgui(fracFrame).f1.scaleBox -column 0 -row 0 -sticky nsew -columnspan 2
3132	set expgui(scaleBox) $expgui(fracFrame).f1.scaleBox
3133	grid [label $expgui(scaleBox).histSFLabel -text "Scale Factor"] \
3134	-row 1 -column 0 -sticky nws -padx 2 -pady 3
3135	}
3136	grid [entry $expgui(scaleBox).ent1 -textvariable entryvar(scale) -width 15] \
3137	-row 1 -column 1 -sticky ew -padx 4 -pady 3
3138	set entrybox(scale) $expgui(scaleBox).ent1
3139
3140	button $expgui(scaleBox).but1 -text "Set Globally" \
3141	-command "editglobalparm histinfo scale {Scale Factor}"
3142
3143	grid [label $expgui(scaleBox).histSFRLabel -text " Refine"] \
3144	-row 1 -column 2 -sticky nws -padx 2 -pady 3
3145	grid [checkbutton $expgui(scaleBox).rf -variable entryvar(sref)] \
3146	-row 1 -column 3 -sticky news -padx 4 -pady 3
3147	grid [label $expgui(scaleBox).lD1 -text "Damping"] \
3148	-row 1 -column 4 -sticky w -padx 2 -pady 3
3149	tk_optionMenu $expgui(scaleBox).om entryvar(sdamp) 0 1 2 3 4 5 6 7 8 9
3150	grid $expgui(scaleBox).om \
3151	-row 1 -column 5 -sticky news -padx 4 -pady 3
3152	grid columnconfigure $expgui(scaleBox) 6 -weight 1
3153
3154	if $expgui(haveBW) {
3155	grid [TitleFrame $expgui(fracFrame).f1.phaseFrac -bd 4 \
3156	-text "Phase Fractions" -relief groove] \
3157	-sticky news -row 1 -column 0 -columnspan 2
3158	set PhaseFractBox [$expgui(fracFrame).f1.phaseFrac getframe]
3159	} else {
3160	set PhaseFractBox $expgui(fracFrame).f1
3161	}
3162	grid columnconfigure $expgui(fracFrame).f1 0 -weight 1
3163	grid rowconfigure $expgui(fracFrame).f1 1 -weight 1
3164
3165	grid [set expgui(FracBox) [canvas $PhaseFractBox.fracBox \
3166	-scrollregion {0 0 5000 500} \
3167	-yscrollcommand "$PhaseFractBox.yscroll set" \
3168	-width 500 -height 350 -bg lightgrey]] \
3169	-sticky news -row 1 -column 0
3170	grid [scrollbar $PhaseFractBox.yscroll \
3171	-command "$expgui(FracBox) yview" \
3172	-orient vertical] \
3173	-sticky ns -row 1 -column 1
3174	frame $expgui(FracBox).f -bd 0
3175	$expgui(FracBox) create window 0 0 -anchor nw -window $expgui(FracBox).f
3176
3177	# the rest of the page is created in DisplayFrac
3178
3179	# insert the histograms & resize in case the pane needs more space
3180	sethistlist
3181	ResizeNotebook
3182	# ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ END OF SCALING PANE CODE ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^
3183	}
3184	###############################################################################
3185	proc MakeProfilePane {} {
3186	global expgui
3187	# 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
3188	pack [frame $expgui(profFrame).hs] -side left -expand y -fill both
3189	MakeHistBox $expgui(profFrame).hs
3190	bind $expgui(profFrame).hs.lbox <ButtonRelease-1> {
3191	set expgui(curhist) [$expgui(profFrame).hs.lbox curselection]
3192	DisplayProfile
3193	}
3194	bind $expgui(profFrame).hs.lbox <Button-3> {
3195	if $expgui(globalmode) {
3196	$expgui(profFrame).hs.lbox selection set 0 end
3197	set expgui(curhist) [$expgui(profFrame).hs.lbox curselection]
3198	DisplayProfile
3199	}
3200	}
3201
3202	# Create a large canvas area containing a frame for each phase in the data set.
3203	# The canvas and vertical scrollbar are inside a frame called f1
3204	pack [frame $expgui(profFrame).f1] -fill both -expand true
3205	grid [set expgui(ProfileBox) [canvas $expgui(profFrame).f1.profileBox \
3206	-scrollregion {0 0 5000 500} -width 500 -height 350 -bg lightgrey]] \
3207	-sticky news -row 0 -column 0
3208	grid [scrollbar $expgui(profFrame).f1.yscroll -orient vertical] \
3209	-sticky ns -row 0 -column 1
3210
3211	$expgui(ProfileBox) config -yscrollcommand "$expgui(profFrame).f1.yscroll set"
3212	$expgui(profFrame).f1.yscroll config -command { $expgui(ProfileBox) yview }
3213
3214	grid columnconfigure $expgui(profFrame).f1 1 -weight 1
3215	grid rowconfigure $expgui(profFrame).f1 0 -weight 1
3216	frame $expgui(ProfileBox).f -bd 0
3217	$expgui(ProfileBox) create window 0 0 -anchor nw -window $expgui(ProfileBox).f
3218
3219	# insert the histograms & resize in case the pane needs more space
3220	sethistlist
3221	ResizeNotebook
3222	# ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ END OF PROFILE PANE CODE ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^
3223	}
3224
3225	##############################################################################
3226	# 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
3227	array set printopts {
3228	0 "Print the reciprocal metric tensor changes"
3229	1 "Print the correlation matrix"
3230	2 "Print the Least-Squares matrices and vectors"
3231	4 "Print the linear constraint matrices"
3232	5 "Print the applied shifts and shift factors"
3233	6 "Print the reciprocal metric tensor Var-Covar terms"
3234	7 "Print all parameters for each cycle"
3235	8 "Print summary shift/esd data after last cycle"
3236	9 "Print zero/unit pole figure constraint terms"
3237	}
3238	pack [frame $expgui(lsFrame).hs] -side left -expand y -fill both
3239	MakeHistBox $expgui(lsFrame).hs
3240	bind $expgui(lsFrame).hs.lbox <ButtonRelease-1> {
3241	set expgui(curhist) [$expgui(lsFrame).hs.lbox curselection]
3242	SetupExtractHist
3243	}
3244	bind $expgui(lsFrame).hs.lbox <Button-3> {
3245	if $expgui(globalmode) {
3246	$expgui(lsFrame).hs.lbox selection set 0 end
3247	set expgui(curhist) [$expgui(lsFrame).hs.lbox curselection]
3248	SetupExtractHist
3249	}
3250	}
3251
3252	pack [frame $expgui(lsFrame).f1] -fill both -expand true
3253	set row 0
3254	grid [label $expgui(lsFrame).f1.his1 -pady 6 -text "Last History:"] -row $row -column 0
3255	grid [label $expgui(lsFrame).f1.his2 -relief raised -bd 2 -pady 6 \
3256	-textvariable expgui(last_History)] \
3257	-row $row -column 1 -columnspan 5 -sticky w
3258	incr row
3259	grid [label $expgui(lsFrame).f1.tit1 -pady 6 -text "Title:"] -row $row -column 0
3260	grid [entry $expgui(lsFrame).f1.tit2 \
3261	-textvariable entryvar(title) -width 48] \
3262	-row $row -column 1 -columnspan 5 -sticky w
3263	set entrycmd(title) "expinfo title"
3264
3265	incr row
3266	grid rowconfigure $expgui(lsFrame).f1 $row -weight 1
3267	incr row
3268	grid [frame $expgui(lsFrame).f1.b -bd 4 -relief groove] \
3269	-row $row -column 0 -columnspan 2 -pady 3 -sticky s
3270	grid [label $expgui(lsFrame).f1.b.lcyc -text "Number of Cycles"] -row 0 -column 0
3271	grid [entry $expgui(lsFrame).f1.b.ecyc -width 3 \
3272	-textvariable entryvar(cycles)] -row 0 -column 1
3273	set entrybox(cycles) $expgui(lsFrame).f1.b.ecyc
3274
3275	grid [frame $expgui(lsFrame).f1.cv -bd 4 -relief groove] \
3276	-row $row -column 2 -sticky ew
3277	grid [label $expgui(lsFrame).f1.cv.l -text "Convgerence Criterion"] \
3278	-row 0 -column 0 -columnspan 2
3279	grid [label $expgui(lsFrame).f1.cv.v -textvariable expgui(convlbl)] -row 1 -column 0
3280	grid [scale $expgui(lsFrame).f1.cv.s -orient horizontal \
3281	-from -200 -to 200 -showvalue 0 -command SetConv -resolution 10 \
3282	-variable expgui(convg)] -row 1 -column 1
3283
3284	incr row
3285	grid [menubutton $expgui(lsFrame).f1.lprint -textvariable expgui(printopt) \
3286	-menu $expgui(lsFrame).f1.lprint.menu -bd 4 -relief raised \
3287	] -row $row -column 0 -columnspan 2
3288	menu $expgui(lsFrame).f1.lprint.menu
3289	foreach num [lsort [array names printopts]] {
3290	$expgui(lsFrame).f1.lprint.menu add checkbutton \
3291	-label "$printopts($num) ([expr int(pow(2,$num))])"\
3292	-variable entryvar(printopt$num)
3293	}
3294
3295	grid [frame $expgui(lsFrame).f1.marq -bd 4 -relief groove] \
3296	-row $row -column 2 -sticky ew
3297	grid [label $expgui(lsFrame).f1.marq.l -text "Marquardt Damping"] \
3298	-row 0 -column 0 -columnspan 2
3299	grid [label $expgui(lsFrame).f1.marq.v -textvariable expgui(marq)] \
3300	-row 1 -column 0
3301	grid [scale $expgui(lsFrame).f1.marq.s -orient horizontal \
3302	-from 1.0 -to 9.99 -showvalue 0 -command SetMarq -resolution 0.01 \
3303	-variable expgui(marq)] -row 1 -column 1
3304
3305	incr row
3306	grid rowconfigure $expgui(lsFrame).f1 $row -weight 1
3307
3308	incr row
3309	if {$expgui(haveBW)} {
3310	grid [TitleFrame $expgui(lsFrame).f1.a -bd 4 -relief groove \
3311	-text "Reflection Intensity Extraction" \
3312	] -row $row -column 0 -columnspan 6
3313	set expgui(FobsExtractFrame) [$expgui(lsFrame).f1.a getframe]
3314	} else {
3315	grid [frame $expgui(lsFrame).f1.a -bd 4 -relief groove \
3316	] -row $row -column 0 -columnspan 6
3317	set expgui(FobsExtractFrame) $expgui(lsFrame).f1.a
3318	}
3319
3320	grid [frame $expgui(FobsExtractFrame).c -bd 4 -relief groove] \
3321	-row 0 -column 8 -columnspan 3 -sticky ens
3322	grid [label $expgui(FobsExtractFrame).c.fol -text "Extract Fobs"] \
3323	-row 0 -column 2
3324	grid [checkbutton $expgui(FobsExtractFrame).c.foc \
3325	-variable entryvar(fobsextract)] -row 0 -column 3
3326
3327	grid [frame $expgui(FobsExtractFrame).d -bd 4 -relief groove] \
3328	-row 0 -column 3 -columnspan 5 -sticky ens
3329	grid [label $expgui(FobsExtractFrame).d.fol -text "LeBail damping"] \
3330	-row 0 -column 2
3331	tk_optionMenu $expgui(FobsExtractFrame).d.d entryvar(LBdamp) \
3332	0 1 2 3 4 5 6 7 8 9
3333	grid $expgui(FobsExtractFrame).d.d -row 0 -column 3
3334	incr row
3335	grid rowconfigure $expgui(lsFrame).f1 $row -weight 1
3336
3337
3338
3339	foreach num {1 2 3 4 5 6 7 8 9} {
3340	grid [label $expgui(FobsExtractFrame).l$num -text $num] -row 1 -column $num
3341	grid [radiobutton $expgui(FobsExtractFrame).cc$num \
3342	-command "HistExtractSet $num" \
3343	-variable expgui(Fextract$num) -value 0] \
3344	-row 2 -column $num
3345	grid [radiobutton $expgui(FobsExtractFrame).ca$num \
3346	-command "HistExtractSet $num" \
3347	-variable expgui(Fextract$num) -value 1] \
3348	-row 3 -column $num
3349	grid [radiobutton $expgui(FobsExtractFrame).cb$num \
3350	-command "HistExtractSet $num" \
3351	-variable expgui(Fextract$num) -value 2] \
3352	-row 4 -column $num
3353	}
3354	set expgui(ExtractSettingsRadiobuttons) $expgui(FobsExtractFrame).cc
3355	lappend expgui(ExtractSettingsRadiobuttons) $expgui(FobsExtractFrame).ca
3356	lappend expgui(ExtractSettingsRadiobuttons) $expgui(FobsExtractFrame).cb
3357
3358	grid [label $expgui(FobsExtractFrame).t \
3359	-text "Extraction\nMethod" -anchor c] \
3360	-column 0 -row 0 -sticky n
3361	grid [label $expgui(FobsExtractFrame).t0 -text "(Phase #)" -anchor c] \
3362	-column 10 -row 1 -sticky w
3363	grid [label $expgui(FobsExtractFrame).t1 -text "Rietveld" -anchor c] -column 0 -row 2
3364	grid [label $expgui(FobsExtractFrame).t2 -text "F(calc) Weighted" -anchor c] -column 0 -row 3
3365	grid [label $expgui(FobsExtractFrame).t3 -text "Equally Weighted" -anchor c] -column 0 -row 4
3366	grid [label $expgui(FobsExtractFrame).t2a -text "(Model biased)" -anchor c] -column 10 -row 3
3367	grid [label $expgui(FobsExtractFrame).t3a -text "(Le Bail method)" -anchor c] -column 10 -row 4
3368
3369	proc InitLSvars {} {
3370	global expgui
3371	set expgui(convg) [set expgui(convinit) [expinfo convg]]
3372	set expgui(convlbl) [format %5.2f [expr pow(10,$expgui(convg)/100.)]]
3373	set expgui(marq) [set expgui(marqinit) [expinfo marq]]
3374	}
3375	proc SetConv {x} {
3376	global expgui
3377	if {$x != $expgui(convinit) && $expgui(changed) <= 0} {
3378	incr expgui(changed)
3379	}
3380	if {$expgui(changed)} {expinfo convg set $x}
3381	set expgui(convlbl) [format %5.2f [expr {pow(10,$x/100.)}]]
3382	}
3383	proc SetMarq {x} {
3384	global expgui
3385	if {$x != $expgui(marqinit) && $expgui(changed) <= 0} {
3386	incr expgui(changed)
3387	}
3388	if {$expgui(changed)} {expinfo marq set $x}
3389	}
3390	# ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ END OF LS PANE CODE ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^ ^
3391	#-------------------------------------------------------------------------
3392	#-------------------------------------------------------------------------
3393	#vvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvv THE MENU BAR vvvvvvvvvvvvvvvvvvvvvv
3394
3395	#---- file menu button
3396	menubutton $expgui(fm).file -text File -menu $expgui(fm).file.menu
3397	menu $expgui(fm).file.menu
3398	if $expgui(debug) {
3399	$expgui(fm).file.menu add command -label "Reset" -command "reset"
3400	}
3401	if {$expgui(shell)} {
3402	$expgui(fm).file.menu add command -label "Open" -command readnewexp
3403	$expgui(fm).file.menu add command -label "expnam" -command readnewexp
3404	}
3405	$expgui(fm).file.menu add command -label "Save" -underline 0 \
3406	-command savearchiveexp
3407	foreach c {s S} {bind . <Alt-$c> [list savearchiveexp]}
3408	$expgui(fm).file.menu add command -label "Save As" \
3409	-command "SaveAsFile"
3410	$expgui(fm).file.menu add command -label "Reread .EXP file" \
3411	-command {rereadexp $expgui(expfile)}
3412
3413	#---- help menu button
3414	menubutton $expgui(fm).help -text Help -menu $expgui(fm).help.menu
3415	menu $expgui(fm).help.menu
3416	$expgui(fm).help.menu add command -command showhelp -underline 0 \
3417	-label "Help Summary"
3418	$expgui(fm).help.menu add command -command MakeWWWHelp \
3419	-label "Help on current pane"
3420	$expgui(fm).help.menu add command -command "MakeWWWHelp menu" \
3421	-label "Help on menu"
3422	foreach c {h H} {bind . <Alt-$c> [list showhelp]}
3423	# define help actions
3424	bind . <Key-F1> MakeWWWHelp
3425	$expgui(fm).help.menu add command -label "About..." -command About
3426
3427	#---- options menu button
3428	menubutton $expgui(fm).option -text Options \
3429	-menu $expgui(fm).option.menu
3430	menu $expgui(fm).option.menu
3431
3432	if {$expgui(shell)} {
3433	$expgui(fm).option.menu add checkbutton -label "Archive EXP" \
3434	-variable expgui(archive)
3435	$expgui(fm).option.menu add checkbutton -label "Use DISAGL window" \
3436	-variable expgui(disaglSeparateBox)
3437	$expgui(fm).option.menu add checkbutton -label "Autoload EXP" \
3438	-variable expgui(autoexpload)
3439	$expgui(fm).option.menu add checkbutton -label "Iconify during GSAS" \
3440	-variable expgui(autoiconify)
3441	}
3442	$expgui(fm).option.menu add cascade -menu $expgui(fm).option.menu.asort \
3443	-label "Sort atoms by"
3444
3445	set expgui(asorttype) number
3446	menu $expgui(fm).option.menu.asort
3447	foreach opt {number type mult x y z occupancy} {
3448	$expgui(fm).option.menu.asort add radiobutton -command DisplayAllAtoms \
3449	-label $opt -value $opt -variable expgui(asorttype)
3450	}
3451
3452	$expgui(fm).option.menu add cascade -menu $expgui(fm).option.menu.hsort \
3453	-label "Sort histograms by"
3454
3455	set expgui(hsorttype) number
3456	menu $expgui(fm).option.menu.hsort
3457	$expgui(fm).option.menu.hsort add radiobutton -command sethistlist \
3458	-label number -value number -variable expgui(hsorttype)
3459	$expgui(fm).option.menu.hsort add radiobutton -command sethistlist \
3460	-label "Histogram type" -value type -variable expgui(hsorttype)
3461	$expgui(fm).option.menu.hsort add radiobutton -command sethistlist \
3462	-label "Bank #" -value bank -variable expgui(hsorttype)
3463	$expgui(fm).option.menu.hsort add radiobutton -command sethistlist \
3464	-label "Angle/Wavelength" -value angle -variable expgui(hsorttype)
3465
3466	#---- Global mode menu button
3467	$expgui(fm).option.menu add cascade -menu $expgui(fm).option.menu.editmode \
3468	-label "Multiple hist. selection"
3469	menu $expgui(fm).option.menu.editmode
3470	$expgui(fm).option.menu.editmode add radiobutton -label "Off" \
3471	-variable expgui(globalmode) -value 0 \
3472	-command sethistlist
3473	$expgui(fm).option.menu.editmode add radiobutton -label "All" \
3474	-variable expgui(globalmode) -value 6 \
3475	-command sethistlist
3476	$expgui(fm).option.menu.editmode add radiobutton -label "TOF" \
3477	-variable expgui(globalmode) -value 1 \
3478	-command sethistlist
3479	$expgui(fm).option.menu.editmode add radiobutton -label "CW Neutron" \
3480	-variable expgui(globalmode) -value 2 \
3481	-command sethistlist
3482	$expgui(fm).option.menu.editmode add radiobutton -label "Alpha12 Xray" \
3483	-variable expgui(globalmode) -value 3 \
3484	-command sethistlist
3485	$expgui(fm).option.menu.editmode add radiobutton -label "Monochromatic Xray" \
3486	-variable expgui(globalmode) -value 4 \
3487	-command sethistlist
3488	$expgui(fm).option.menu.editmode add radiobutton -label "Energy Disp Xray" \
3489	-variable expgui(globalmode) -value 5 \
3490	-command sethistlist
3491	$expgui(fm).option.menu.editmode add separator
3492	$expgui(fm).option.menu.editmode add checkbutton \
3493	-label "Group phases together" \
3494	-variable expgui(globalphasemode) \
3495	-command sethistlist
3496
3497	set expgui(globalmode) 0
3498	set expgui(globalphasemode) 1
3499
3500	if {$tcl_platform(platform) == "unix"} {
3501	$expgui(fm).option.menu add checkbutton -label "Override backspace" \
3502	-variable env(GSASBACKSPACE)
3503	}
3504
3505	$expgui(fm).option.menu add checkbutton -label "Show EXPTOOL output" \
3506	-variable expgui(showexptool)
3507	$expgui(fm).option.menu add command -label "Save Options" \
3508	-command "SaveOptions"
3509
3510	pack $expgui(fm).file $expgui(fm).option -side left -in $expgui(fm)
3511
3512	if {$expgui(shell)} {
3513	foreach menu $expgui(menunames) {
3514	set m [string tolower $menu]
3515	pack [menubutton $expgui(fm).$m -text $menu \
3516	-menu $expgui(fm).$m.menu] -side left
3517	menu $expgui(fm).$m.menu
3518	}
3519	}
3520	pack $expgui(fm).help -side right -in $expgui(fm)
3521
3522	if {$expgui(shell)} {
3523	# add the commands in expgui_menulist
3524	foreach menu [array names expgui_menulist ] {
3525	foreach cmd $expgui_menulist($menu) {
3526	set action {}
3527	set opt {}
3528	catch {set action [lindex $expgui_cmdlist($cmd) 0]}
3529	catch {set opt [lindex $expgui_cmdlist($cmd) 2]}
3530	if {$expgui(debug) && $action == ""} {puts "blank command for $cmd"}
3531	if {$action != "" && $action != "-"} {
3532	eval $expgui(fm).$menu.menu add command \
3533	-label $cmd $opt -command [list [subst $action]]
3534	if {[lindex $opt 0] == "-underline"} {
3535	catch {
3536	set num [lindex $opt 1]
3537	set key [string range $cmd $num $num]
3538	bind . <Alt-[string tolower $key]> [subst $action]
3539	bind . <Alt-[string toupper $key]> [subst $action]
3540	}
3541	}
3542	}
3543	}
3544	}
3545	}
3546	# setup command help
3547	foreach cmd [array names expgui_cmdlist] {
3548	set help {}
3549	catch {set help [lindex $expgui_cmdlist($cmd) 1]}
3550	if {$help == ""} {
3551	if {$expgui(debug)} {puts "no help for $cmd"}
3552	} else {
3553	# remove
3554	regsub -all \x09 $help " " help
3555	# preserve blank lines
3556	regsub -all \x0A\x0A $help "AAA1234567890AAA" help
3557	regsub -all \x0A $help " " help
3558	regsub -all "AAA1234567890AAA" $help \x0A\x0A help
3559	regsub -all " +" $help " " help
3560	set expgui_helplist($cmd) [string trim $help]
3561	}
3562	}
3563	if {$expgui(shell)} {
3564	# set up button bar
3565	foreach cmd $expgui(buttonlist) {
3566	set action {}
3567	catch {set action [lindex $expgui_cmdlist($cmd) 0]}
3568	if {$expgui(debug) && $action == ""} {puts "blank command for $cmd"}
3569	if {$action != ""} {
3570	pack [eval button .bar.$cmd -bg beige -activebackground yellow \
3571	-text $cmd -command [list [subst $action]]] -side left
3572	}
3573	}
3574	}
3575
3576	$expgui(fm).file.menu add command -label "Exit" -underline 1 -command catchQuit
3577	foreach c {X x} {bind . <Alt-$c> [list catchQuit]}
3578	#^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ END OF MENU DEFINITION ^^^^^^^^^^^^^^^^^^^
3579
3580	# make the phase pane
3581	MakePhasePane
3582	# and the rest of the windows w/o BWidget
3583	if !$expgui(haveBW) {
3584	MakeHistPane
3585	MakeScalingPane
3586	MakeProfilePane
3587	}
3588
3589	# handle indirect exits
3590	wm protocol . WM_DELETE_WINDOW catchQuit
3591	bind . <Control-c> catchQuit
3592
3593	set expgui(curPhase) ""
3594	set expgui(pagenow) ""
3595	set expgui(curhist) {}
3596	set expgui(selectedatomlist) {}
3597
3598	loadexp $expgui(expfile)
3599
3600	# select the 1st phase
3601	SelectOnePhase [lindex $expmap(phaselist) 0]
3602	# select the first histogram in the list by default (if there are any)
3603	if {[llength $expmap(histlistboxcontents)] > 0} {
3604	set expgui(curhist) 0
3605	} else {
3606	set expgui(curhist) {}
3607	}
3608
3609	# execute any local commands for final initialization
3610	eval $expgui(initstring)
3611
3612	# resize the notebook to fit all the tabs and the largest page
3613	ResizeNotebook
3614
3615	RaisePage lsFrame
3616	if {[CountHistory] > 100} {
3617	DeleteHistoryRecords "This .EXP file has [CountHistory] history records\nErasing most will speed EXPGUI"
3618	}

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