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source: trunk/addcmds.tcl @ 1008

Last change on this file since 1008 was 992, checked in by toby, 10 years ago
changes for POWGEN: profile #<0; use data limits from prm file for TOF
Property svn:keywords set to `Author Date Revision Id`
File size: 83.8 KB

Rev	Line
[92]	1	# $Id: addcmds.tcl 992 2010-07-29 15:07:52Z chlake $
	2
[447]	3	#----------- Add Phase routines ----------------------------------------
	4
[92]	5	proc MakeAddPhaseBox {} {
[383]	6	global expmap expgui
[92]	7
[268]	8	set expgui(coordList) {}
[92]	9	set nextphase ""
	10	foreach p {1 2 3 4 5 6 7 8 9} {
	11	if {[lsearch $expmap(phaselist) $p] == -1} {
	12	set nextphase $p
	13	break
	14	}
	15	}
	16
	17	# no more room
	18	if {$nextphase == ""} {
[383]	19	MyMessageBox -parent . -title "Add Phase Error" \
	20	-message "There are already 9 phases. You cannot add more." \
	21	-icon error
[92]	22	return
	23	}
	24
	25	set np .newphase
	26	catch {destroy $np}
	27	toplevel $np
[321]	28	bind $np <Key-F1> "MakeWWWHelp expgui2.html addphase"
[92]	29
	30	grid [label $np.l1 -text "Adding phase #$nextphase"] \
	31	-column 0 -row 0 -sticky w
	32	grid [label $np.l2 -text "Phase title:"] -column 0 -row 1
	33	grid [entry $np.t1 -width 68] -column 1 -row 1 -columnspan 8
	34	grid [label $np.l3 -text "Space Group:"] -column 0 -row 2
	35	grid [entry $np.t2 -width 12] -column 1 -row 2
[905]	36	grid [frame $np.ct -bd 2 -relief groove] -column 3 -row 2
	37	grid [frame $np.f -bd 4 -relief groove] -column 4 -row 2 -columnspan 8
	38	grid [label $np.ct.l -text "Cell\nType"] -column 0 -row 2
	39	set menu [tk_optionMenu $np.ct.s expgui(addPhaseCellType) ""]
	40	$menu delete 0
	41	foreach val {Any Cubic Tetragonal Hexagonal Rhombohedral Orthorhombic Monoclinic} \
	42	lbl {Any Cubic Tetrag Hexag Rhomb. Ortho Mono} {
	43	$menu add radiobutton -value $lbl -label $val \
	44	-command "set expgui(addPhaseCellType) $lbl"
	45	}
	46	grid $np.ct.s
	47	foreach v [ trace vinfo expgui(addPhaseCellType)] {
	48	eval trace vdelete expgui(addPhaseCellType) $v
	49	}
	50	#set expgui(addPhaseCellType) Any
	51	$menu invoke 0
	52	trace variable expgui(addPhaseCellType) w "SetAddCellSymConstr $np.f"
	53
[92]	54	set col -1
	55	foreach i {a b c} {
[268]	56	grid [label $np.f.l1$i -text " $i "] -column [incr col] -row 1
[92]	57	grid [entry $np.f.e1$i -width 12] -column [incr col] -row 1
	58	}
	59	set col -1
	60	foreach i {a b g} {
[413]	61	grid [label $np.f.l2$i -text $i] -column [incr col] -row 2
	62	set font [$np.f.l2$i cget -font]
	63	$np.f.l2$i config -font "Symbol [lrange $font 1 end]"
[92]	64	grid [entry $np.f.e2$i -width 12] -column [incr col] -row 2
	65	$np.f.e2$i insert 0 90.
	66	}
	67
[268]	68	grid [frame $np.bf] -row 3 -column 0 -columnspan 10 -sticky ew
	69	grid [button $np.bf.b1 -text Add \
[92]	70	-command "addphase $np"] -column 2 -row 3
	71	bind $np <Return> "addphase $np"
[268]	72	grid [button $np.bf.b2 -text Cancel \
[92]	73	-command "destroy $np"] -column 3 -row 3
[268]	74	grid columnconfig $np.bf 4 -weight 1
[321]	75	grid [button $np.bf.help -text Help -bg yellow \
	76	-command "MakeWWWHelp expgui2.html addphase"] \
	77	-column 4 -row 3
[268]	78
	79	# get the input formats if not already defined
	80	GetImportFormats
	81	if {[llength $expgui(importFormatList)] > 0} {
	82	grid [frame $np.bf.fr -bd 4 -relief groove] -column 5 -row 3
	83	grid [button $np.bf.fr.b3 -text "Import phase from: " \
	84	-command "ImportPhase \$expgui(importFormat) $np"] \
	85	-column 0 -row 0 -sticky e
[553]	86	set menu [eval tk_optionMenu $np.bf.fr.b4 expgui(importFormat) \
	87	$expgui(importFormatList)]
	88	for {set i 0} {$i <= [$menu index end]} {incr i} {
	89	$menu entryconfig $i -command "ImportPhase \$expgui(importFormat) $np"
	90	}
[268]	91	grid $np.bf.fr.b4 -column 1 -row 0 -sticky w
	92	grid rowconfig $np.bf.fr 0 -pad 10
	93	grid columnconfig $np.bf.fr 0 -pad 10
	94	grid columnconfig $np.bf.fr 1 -pad 10
	95	}
[92]	96	wm title $np "add new phase"
	97
[326]	98	# set grab, etc.
[92]	99	putontop $np
[268]	100
[92]	101	tkwait window $np
[268]	102
[326]	103	# fix grab...
[92]	104	afterputontop
	105	}
[905]	106	proc SetAddCellSymConstr {box args} {
	107	switch $::expgui(addPhaseCellType) {
	108	Any {
	109	foreach i {a b c} {
	110	$box.e1$i configure -textvariable "" -state normal
	111	}
	112	foreach i {a b g} {
	113	$box.e2$i configure -textvariable "" -state normal
	114	}
	115	}
	116	Cubic {
	117	set ::expgui(AddCella) [$box.e1a get]
	118	foreach i {a b c} {
	119	$box.e1$i configure -textvariable expgui(AddCella) -state normal
	120	}
	121	foreach i {a b g} {
	122	$box.e2$i configure -textvariable "" -state normal
	123	$box.e2$i delete 0 end
	124	$box.e2$i insert 0 90.
	125	$box.e2$i configure -textvariable "" -state disabled
	126	}
	127	}
	128	Tetrag {
	129	set ::expgui(AddCella) [$box.e1a get]
	130	foreach i {a b} {
	131	$box.e1$i configure -textvariable expgui(AddCella) -state normal
	132	}
	133	$box.e1c configure -textvariable "" -state normal
	134	foreach i {a b g} {
	135	$box.e2$i configure -textvariable "" -state normal
	136	$box.e2$i delete 0 end
	137	$box.e2$i insert 0 90.
	138	$box.e2$i configure -textvariable "" -state disabled
	139	}
	140	}
	141	Hexag {
	142	set ::expgui(AddCella) [$box.e1a get]
	143	foreach i {a b} {
	144	$box.e1$i configure -textvariable expgui(AddCella) -state normal
	145	}
	146	$box.e1c configure -textvariable "" -state normal
	147	foreach i {a b g} {
	148	$box.e2$i configure -textvariable "" -state normal
	149	$box.e2$i delete 0 end
	150	if {$i == "g"} {
	151	$box.e2$i insert 0 120.
	152	} else {
	153	$box.e2$i insert 0 90.
	154	}
	155	$box.e2$i configure -textvariable "" -state disabled
	156	}
	157	}
	158	Rhomb. {
	159	set ::expgui(AddCella) [$box.e1a get]
	160	foreach i {a b c} {
	161	$box.e1$i configure -textvariable expgui(AddCella) -state normal
	162	}
	163	set ::expgui(AddCellalpha) [$box.e2a get]
	164	foreach i {a b g} {
	165	$box.e2$i configure -textvariable expgui(AddCellalpha) -state normal
	166	}
	167	}
	168	Ortho {
	169	foreach i {a b c} {
	170	$box.e1$i configure -textvariable "" -state normal
	171	}
	172	foreach i {a b g} {
	173	$box.e2$i configure -textvariable "" -state normal
	174	$box.e2$i delete 0 end
	175	$box.e2$i insert 0 90.
	176	$box.e2$i configure -textvariable "" -state disabled
	177	}
	178	}
	179	Mono {
	180	foreach i {a b c} {
	181	$box.e1$i configure -textvariable "" -state normal
	182	}
	183	foreach i {a g} {
	184	$box.e2$i configure -textvariable "" -state normal
	185	$box.e2$i delete 0 end
	186	$box.e2$i insert 0 90.
	187	$box.e2$i configure -textvariable "" -state disabled
	188	}
	189	$box.e2b configure -textvariable "" -state normal
	190	}
	191	}
	192	}
[92]	193
[905]	194
[92]	195	proc addphase {np} {
[237]	196	global expgui expmap
[92]	197	# validate the input
	198	set err {}
	199	set title [$np.t1 get]
	200	if {[string trim $title] == ""} {
	201	append err " Title cannot be blank\n"
	202	}
	203	set spg [$np.t2 get]
	204	if {[string trim $spg] == ""} {
	205	append err " Space group cannot be blank\n"
	206	}
	207	foreach i {a b c} {
	208	set cell($i) [$np.f.e1$i get]
	209	if {[string trim $cell($i)] == ""} {
	210	append err " $i cannot be blank\n"
	211	} elseif {[catch {expr $cell($i)}]} {
	212	append err " $i is not valid\n"
	213	}
	214	}
	215
	216	foreach i {a b g} lbl {alpha beta gamma} {
	217	set cell($lbl) [$np.f.e2$i get]
	218	if {[string trim $cell($lbl)] == ""} {
	219	append err " $lbl cannot be blank\n"
	220	} elseif {[catch {expr $cell($lbl)}]} {
	221	append err " $lbl is not valid\n"
	222	}
	223	}
	224
[905]	225	if {$expgui(addPhaseCellType) == "Rhomb."} {
	226	# check for proper use of space group in Rhomb. setting
	227	if {[string toupper [string range [string trim $spg] 0 0]] != "R"} {
	228	append err "Rhombohedral cell specified, but space group does not start with R\n"
	229	}
	230	if {[string toupper [string range [string trim $spg] end end]] != "R"} {
	231	append spg " R"
	232	if {$err == ""} {
	233	# no need to warn on error
	234	MyMessageBox -parent $np -title "Space Group Fix" \
	235	-message "Adding a final 'R' to the space group for rhombohedral space group set in rhombohedral cell, as required in GSAS" \
	236	-icon warning
	237	}
	238	}
	239	}
[92]	240	if {$err != ""} {
[383]	241	MyMessageBox -parent . -title "Add Phase Error" \
	242	-message "The following error(s) were found in your input:\n$err" \
	243	-icon error
[378]	244	set expgui(oldphaselist) -1
[92]	245	return
	246	}
	247
	248	# check the space group
	249	set fp [open spg.in w]
	250	puts $fp "N"
	251	puts $fp "N"
	252	puts $fp $spg
	253	puts $fp "Q"
	254	close $fp
	255	global tcl_platform
	256	catch {
	257	if {$tcl_platform(platform) == "windows"} {
	258	exec [file join $expgui(gsasexe) spcgroup.exe] < spg.in >& spg.out
	259	} else {
	260	exec [file join $expgui(gsasexe) spcgroup] < spg.in >& spg.out
	261	}
	262	}
	263	set fp [open spg.out r]
	264	set out [read $fp]
	265	close $fp
	266	# attempt to parse out the output (fix up if parse did not work)
	267	if {[regexp "space group symbol.>(.)Enter a new space group symbol" \
	268	$out a b ] != 1} {set b $out}
	269	if {[string first Error $b] != -1} {
	270	# got an error, show it
	271	ShowBigMessage \
	272	$np.error \
	273	"Error processing space group\nReview error message below" \
[447]	274	$b OK "" 1
[378]	275	set expgui(oldphaselist) -1
[92]	276	return
	277	} else {
	278	# show the result and confirm
	279	set opt [ShowBigMessage \
	280	$np.check \
	281	"Check the symmetry operators in the output below" \
	282	$b \
	283	{Continue Redo} ]
[378]	284	if {$opt > 1} {
	285	set expgui(oldphaselist) -1
	286	return
	287	}
[92]	288	}
	289	file delete spg.in spg.out
	290	# ok do it!
[905]	291	set errmsg [runAddPhase $title $spg \
	292	$cell(a) $cell(b) $cell(c) \
	293	$cell(alpha) $cell(beta) $cell(gamma)]
	294	RecordMacroEntry "runAddPhase [list $title] [list $spg] \
	295	$cell(a) $cell(b) $cell(c) \
	296	$cell(alpha) $cell(beta) $cell(gamma)" 0
	297	destroy $np
	298	if {$expgui(showexptool) \|\| $errmsg != ""} {
	299	if {$errmsg != ""} {
	300	set err 1
	301	append errmsg "\n" $expgui(exptoolout)
	302	} else {
	303	set err 0
	304	set errmsg $expgui(exptoolout)
	305	}
	306	set msg "Please review the result from adding the phase"
	307	if { $errmsg != ""} {append msg "\nIt appears an error occurred!"}
	308	ShowBigMessage $np $msg $errmsg OK "" $err
	309	}
	310	# set the powpref warning (2 = required)
	311	set expgui(needpowpref) 2
	312	set msg "A phase was added"
	313	if {[string first $msg $expgui(needpowpref_why)] == -1} {
	314	append expgui(needpowpref_why) "\t$msg\n"
	315	}
	316	# now select the new phase
	317	SelectOnePhase [lindex $expmap(phaselist) end]
	318	}
	319
	320	proc runAddPhase {title spg a b c alpha beta gamma} {
	321	global expgui expmap tcl_platform
[92]	322	set fp [open exptool.in w]
	323	puts $fp "P"
	324	puts $fp $title
	325	puts $fp $spg
[905]	326	puts $fp "$a $b $c $alpha $beta $gamma"
[92]	327	puts $fp "/"
	328	close $fp
	329	# Save the current exp file
	330	savearchiveexp
	331	# disable the file changed monitor
	332	set expgui(expModifiedLast) 0
	333	set expnam [file root [file tail $expgui(expfile)]]
[268]	334	# save the previous phase list
	335	set expgui(oldphaselist) $expmap(phaselist)
[905]	336	set err [catch {
[92]	337	if {$tcl_platform(platform) == "windows"} {
	338	exec [file join $expgui(gsasexe) exptool.exe] $expnam \
	339	< exptool.in >& exptool.out
	340	} else {
	341	exec [file join $expgui(gsasexe) exptool] $expnam \
	342	< exptool.in >& exptool.out
	343	}
[905]	344	} errmsg]
[92]	345	# load the revised exp file
[447]	346	set oldphaselist $expmap(phaselist)
[92]	347	loadexp $expgui(expfile)
	348	set fp [open exptool.out r]
[905]	349	set expgui(exptoolout) [read $fp]
[92]	350	close $fp
[905]	351	catch {file delete exptool.in exptool.out}
	352
	353	if {[llength $oldphaselist] == [llength $expmap(phaselist)]} {
[447]	354	set err 1
[905]	355	if {$errmsg == ""} {set errmsg "No phase added"}
	356	}
	357	if {$err} {
	358	return $errmsg
[113]	359	} else {
[905]	360	return ""
[113]	361	}
[92]	362	}
	363
[905]	364
[447]	365	#----------- Add Histogram routines --------------------------------------
[668]	366	proc LabelInstParm {args} {
	367	global newhist
	368	switch $newhist(insttype) {
	369	TOF {
	370	set newhist(instfiletext) "Neutron Time of Flight"
	371	catch {
	372	set b $newhist(setnum)
	373	append newhist(instfiletext) ", 2theta = $newhist(inst${b}Angle)"
	374	}
	375	}
	376	ED {set newhist(instfiletext) "X-ray Energy Dispersive"}
	377	"CW X" {set newhist(instfiletext) "CW X-ray"}
	378	"CW N" {set newhist(instfiletext) "CW Neutron"}
	379	}
	380	}
	381	trace variable newhist(setnum) w LabelInstParm
[874]	382	trace variable newhist(LimitMode) w ClearHistLimit
	383	set newhist(LimitMode_boxes) {}
	384
	385	proc ClearHistLimit {args} {
	386	global newhist
	387	if {$newhist(LimitMode) == 1} {return}
	388	foreach box $newhist(LimitMode_boxes) {
	389	catch {$box delete 0 end}
	390	}
	391	}
	392
[92]	393	proc MakeAddHistBox {} {
	394	global expmap newhist
	395
	396	# --> should check here if room for another histogram, but only texture
	397	# folks will ever need that
	398
[922]	399
	400	# set if the CIF import loads OK
	401	set OK 1
	402	catch {
	403	if {[info procs ReadCIF4GSAS] == ""} {
	404	set OK 0
	405	source [file join $::expgui(scriptdir) cif2fxye.tcl]
	406	}
	407	} errmsg
	408
[92]	409	set np .newhist
	410	catch {destroy $np}
	411	toplevel $np
[321]	412	bind $np <Key-F1> "MakeWWWHelp expgui3.html AddHist"
[92]	413
[447]	414	grid [label $np.l0 -text "Adding a new histogram"] \
[92]	415	-column 0 -row 0 -sticky ew -columnspan 7
[447]	416	grid [checkbutton $np.d0 -text "Dummy Histogram" -variable newhist(dummy) \
	417	-command "PostDummyOpts $np" \
	418	] -column 2 -row 0 -columnspan 99 -sticky e
	419	grid [label $np.l1 -text "Data file:"] -column 0 -row 2
[132]	420	grid [label $np.t1 -textvariable newhist(rawfile) -bd 2 -relief ridge] \
[447]	421	-column 1 -row 2 -columnspan 3 -sticky ew
[92]	422	grid [button $np.b1 -text "Select File" \
	423	-command "getrawfile $np" \
[447]	424	] -column 4 -row 2
[922]	425	if {$OK} {
	426	grid [button $np.b1a -text "Import CIF" \
	427	-command "ReadCIF4GSAS $np" \
	428	] -column 5 -row 2
	429	}
[92]	430
[447]	431	grid [label $np.lbank -text "Select bank" -anchor w] -column 1 -row 3 -sticky w
	432	grid [frame $np.bank] -column 2 -row 3 -columnspan 7 -sticky ew
[92]	433
[447]	434	grid [label $np.l2 -text "Instrument\nParameter file:"] -column 0 -row 5
[132]	435	grid [label $np.t2 -textvariable newhist(instfile) -bd 2 -relief ridge] \
[447]	436	-column 1 -row 5 -columnspan 3 -sticky ew
[92]	437	grid [button $np.b2 -text "Select File" \
	438	-command "getinstfile $np" \
[447]	439	] -column 4 -row 5
[694]	440	grid [button $np.edit -text "Edit file" \
	441	-command {EditInstFile $newhist(instfile)}] \
	442	-column 5 -row 5
[92]	443
[447]	444	grid [label $np.lset -text "Select set" -anchor w] -column 1 -row 6 -sticky w
	445	grid [frame $np.set] -column 2 -row 6 -columnspan 7 -sticky ew
[668]	446	grid [label $np.t2a -textvariable newhist(instfiletext) \
	447	-justify center -anchor center -fg blue] \
	448	-column 0 -row 8 -columnspan 99 -sticky ew
[92]	449
[668]	450	grid [button $np.f6a -text "Run\nRAWPLOT" -command "RunRawplot $np"] \
	451	-column 4 -row 18 -rowspan 2
	452	grid [label $np.l3 -text "Usable data limit:"] -column 0 -row 18 -rowspan 3
[92]	453	grid [entry $np.e3 -width 12 -textvariable newhist(2tLimit) \
[668]	454	] -column 1 -row 18 -rowspan 3
[874]	455	grid [radiobutton $np.cb3 -text "d-min" -variable newhist(LimitMode) \
[668]	456	-value 0] -column 2 -row 18 -sticky w
[447]	457	grid [radiobutton $np.cb4 -textvariable newhist(limitLbl) \
[394]	458	-variable newhist(LimitMode) -anchor w -justify l \
[668]	459	-value 1] -column 2 -row 20 -sticky w
[874]	460	set newhist(LimitMode_boxes) $np.e3
[668]	461	grid [radiobutton $np.cb5 -text "Q-max" -variable newhist(LimitMode) \
	462	-value 2] -column 2 -row 19 -sticky w
[447]	463	set newhist(limitLbl) "TOF-min\n2-Theta Max"
	464	# spacers
	465	grid [frame $np.sp0 -bg white] \
	466	-columnspan 20 -column 0 -row 1 -sticky nsew -ipady 2
	467	grid [frame $np.sp1 -bg white] \
	468	-columnspan 20 -column 0 -row 4 -sticky nsew -ipady 2
	469	grid [frame $np.sp2 -bg white] \
[668]	470	-columnspan 20 -column 0 -row 17 -sticky nsew -ipady 2
[447]	471	grid [frame $np.sp3 -bg white] \
	472	-columnspan 20 -column 0 -row 98 -sticky nsew -ipady 2
	473	grid [frame $np.f6] -column 0 -row 99 -columnspan 5 -sticky ew
[92]	474	grid [button $np.f6.b6a -text Add \
	475	-command "addhist $np"] -column 0 -row 0
	476	bind $np <Return> "addhist $np"
	477	grid [button $np.f6.b6b -text Cancel \
	478	-command "destroy $np"] -column 1 -row 0
[721]	479	grid [button $np.f6.b6c -text "Add multiple banks" \
	480	-command "addMultiplehist $np" -state disabled] -column 2 -row 0
[321]	481	grid [button $np.f6.help -text Help -bg yellow \
	482	-command "MakeWWWHelp expgui3.html AddHist"] \
	483	-column 2 -row 0 -sticky e
	484	grid columnconfigure $np.f6 2 -weight 1
[447]	485	grid columnconfigure $np 3 -weight 1
[167]	486
[447]	487	# dummy histogram stuff
	488	frame $np.d1
[721]	489	grid [label $np.d1.l1 -text min] -column 1 -row 1
	490	grid [label $np.d1.l2 -text max] -column 2 -row 1
	491	grid [label $np.d1.l3 -text step] -column 3 -row 1
	492	grid [label $np.d1.lu -text ""] -column 4 -row 1 -rowspan 2
	493	grid [entry $np.d1.e1 -width 10 -textvariable newhist(tmin)] -column 1 -row 2
	494	grid [entry $np.d1.e2 -width 10 -textvariable newhist(tmax)] -column 2 -row 2
	495	grid [entry $np.d1.e3 -width 10 -textvariable newhist(tstep)] -column 3 -row 2
	496	grid [label $np.d1.m1 -anchor w] -column 1 -row 3 -sticky ew
	497	grid [label $np.d1.m2 -anchor w] -column 2 -row 3 -sticky ew
[447]	498	label $np.dl1 -text "Data range:"
	499	label $np.dl2 -text "Allowed"
	500	label $np.dl3 -text "\n" -justify left -fg blue
[92]	501	wm title $np "add new histogram"
	502
[447]	503	set newhist(banknum) {}
	504	set newhist(setnum) {}
[92]	505	if {[string trim $newhist(rawfile)] != {}} {
	506	validaterawfile $np $newhist(rawfile)
	507	}
	508	if {[string trim $newhist(instfile)] != {}} {
	509	validateinstfile $np $newhist(instfile)
	510	}
	511
[447]	512	PostDummyOpts $np
[326]	513	# set grab, etc.
[92]	514	putontop $np
	515
	516	tkwait window $np
	517
[326]	518	# fix grab...
[92]	519	afterputontop
	520	}
	521
	522	# convert a file to Win-95 direct access
[383]	523	proc WinCvt {file win} {
[92]	524	global expgui
	525	if ![file exists $file] {
[383]	526	MyMessageBox -parent $win -title "Convert Error" \
	527	-message "File $file does not exist" -icon error
[92]	528	return
	529	}
	530
	531	set tmpname "[file join [file dirname $file] tempfile.xxx]"
	532	set oldname "[file rootname $file].org"
	533	if [file exists $oldname] {
[383]	534	set ans [MyMessageBox -parent $win -title "OK to overwrite?" \
	535	-message "File [file tail $oldname] exists in [file dirname $oldname]. OK to overwrite?" \
	536	-icon question -type yesno -default yes]
	537	if {$ans == "no"} return
[92]	538	catch {file delete $oldname}
	539	}
	540
	541	if [catch {
	542	set in [open $file r]
	543	# needed to test under UNIX
	544	set out [open $tmpname w]
	545	fconfigure $out -translation crlf
	546	set len [gets $in line]
	547	if {$len > 160} {
[668]	548	# this is an old-style UNIX file. Hope there are no control characters
[92]	549	set i 0
	550	set j 79
	551	while {$j < $len} {
	552	puts $out [string range $line $i $j]
	553	incr i 80
	554	incr j 80
	555	}
	556	} else {
	557	while {$len >= 0} {
	558	append line " "
	559	append line " "
	560	set line [string range $line 0 79]
	561	puts $out $line
	562	set len [gets $in line]
	563	}
	564	}
	565	close $in
	566	close $out
	567	file rename $file $oldname
	568	file rename $tmpname $file
	569	} errmsg] {
[383]	570	MyMessageBox -parent $win -title Notify \
	571	-message "Error in conversion:\n$errmsg" -icon warning
[92]	572	}
	573	return $file
	574	}
	575
	576	proc getrawfile {np} {
	577	global newhist tcl_platform
	578	if {$tcl_platform(platform) == "windows"} {
	579	set inp [
	580	tk_getOpenFile -parent $np -initialfile $newhist(rawfile) -filetypes {
	581	{"Data files" .GSAS} {"Data files" .GSA}
[905]	582	{"Data files" .RAW} {"Data files" .FXYE} {"All files" *}
[92]	583	}
	584	]
	585	} else {
	586	set inp [
	587	tk_getOpenFile -parent $np -initialfile $newhist(rawfile) -filetypes {
	588	{"Data files" .GSA*} {"Data files" .RAW}
[905]	589	{"Data files" .gsa*} {"Data files" .raw} {"Data files" .fxye}
[92]	590	{"All files" *}
	591	}
	592	]
	593	}
	594	validaterawfile $np $inp
	595	}
	596
	597	proc validaterawfile {np inp} {
[383]	598	global expgui newhist
[92]	599	if {$inp == ""} return
	600	if [catch {set in [open $inp r]}] {
[383]	601	MyMessageBox -parent $np -title "Open error" \
	602	-message "Unable to open file $inp" -icon error
[92]	603	return
	604	}
	605	set newhist(banklist) {}
[354]	606	foreach child [winfo children $np.bank] {destroy $child}
[92]	607	# is this a properly formatted file?
[383]	608	# -- are lines the correct length & terminated with a CR-LF?
	609	fconfigure $in -translation lf
	610	set i 0
	611	while {[set len [gets $in line]] > 0} {
	612	incr i
[905]	613	#if {$len != 81 \|\| [string range $line end end] != "\r"} {
	614	# set ans [MyMessageBox -parent $np -title "Convert?" \
	615	# -message "File $inp is not in the correct format for GSAS.\nOK to convert?" \
	616	# -icon warning -type {OK Quit} -default OK]
	617	# if {$ans == "ok"} {
	618	# # convert and reopen the file
	619	# close $in
	620	# WinCvt $inp $np
	621	# set i 0
	622	# set in [open $inp r]
	623	# fconfigure $in -translation lf
	624	# set line {}
	625	# } else {
	626	# return
	627	# }
	628	#}
[383]	629	# scan for BANK lines
	630	if {[string first BANK $line] == 0} {
	631	scan $line "BANK%d" num
	632	lappend newhist(banklist) $num
	633	# compute last point
[394]	634	set tmin 0
[383]	635	set tmax 0
	636	catch {
	637	scan $line "BANK%d%d%d%s%f%f" num nchan nrec rest start step
[394]	638	set tmin [expr $start/100.]
[383]	639	set tmax [expr ($start + $step*($nchan-1))/100.]
[92]	640	}
[394]	641	set newhist(tmin$num) $tmin
[383]	642	set newhist(tmax$num) $tmax
[92]	643	}
[383]	644	# check for "Instrument parameter file" line
	645	if {$i == 2 && [string first "Instrument parameter" $line] == 0} {
	646	validateinstfile $np \
	647	[file join [file dirname $inp] \
	648	[string trim [string range $line 26 end]]]
	649	}
[92]	650	}
	651	# were banks found?
	652	if {$newhist(banklist) == ""} {
[383]	653	MyMessageBox -parent $np -title "Read error" \
	654	-message "File $inp has no BANK lines.\nThis is not a valid GSAS data file." \
	655	-icon warning
[92]	656	return
	657	}
[132]	658	# don't use a full path unless needed
	659	if {[pwd] == [file dirname $inp]} {
	660	set newhist(rawfile) [file tail $inp]
	661	} else {
	662	set newhist(rawfile) $inp
	663	}
[354]	664	set row 0
	665	set col -1
[874]	666	set flag 0
[92]	667	foreach i $newhist(banklist) {
[354]	668	if {$col > 8} {
	669	set col -1
	670	incr row
	671	}
	672	grid [radiobutton $np.bank.$i -text $i -command SetTmax \
	673	-variable newhist(banknum) -value $i] \
	674	-column [incr col] -row $row -sticky w
[132]	675	# only 1 choice, so set it
[354]	676	if {[llength $newhist(banklist)] == 1} {
	677	set newhist(banknum) $i
	678	SetTmax
	679	} else {
[874]	680	set flag 1
[354]	681	}
[92]	682	}
[874]	683	if {$flag} {
	684	set newhist(2tLimit) {}
	685	set newhist(LimitMode) {}
	686	}
[721]	687	SetMultipleAdd $np
[92]	688	}
	689
[354]	690	proc SetTmax {} {
	691	global newhist
	692	set num $newhist(banknum)
[394]	693	if {$newhist(insttype) == "TOF"} {
[668]	694	set newhist(2tLimit) [expr {$newhist(tmin$num) / 10.}]
[394]	695	if {[llength $newhist(banklist)] == $newhist(instbanks)} {
	696	set newhist(setnum) $newhist(banknum)
[992]	697	# at Ashfia's request, override the bank header # with the
	698	# value from the instrument parameter file.
	699	catch {
	700	set s $newhist(setnum)
	701	foreach {x tmin tmax x} $newhist(inst${s}ITYP) {}
	702	if {$tmin > 0} {set newhist(2tLimit) $tmin}
	703	}
[394]	704	}
	705	} else {
	706	set newhist(2tLimit) $newhist(tmax$num)
	707	}
[354]	708	set newhist(LimitMode) 1
[394]	709
[354]	710	}
	711
[92]	712	proc getinstfile {np} {
	713	global newhist tcl_platform
	714	if {$tcl_platform(platform) == "windows"} {
	715	set inp [
	716	tk_getOpenFile -parent $np -initialfile $newhist(instfile) -filetypes {
	717	{"Inst files" .INST} {"Inst files" .INS}
	718	{"Inst files" .PRM} {"All files" *}
	719	}
	720	]
	721	} else {
	722	set inp [
	723	tk_getOpenFile -parent $np -initialfile $newhist(instfile) -filetypes {
	724	{"Inst files" .INS} {"Inst files" .ins}
	725	{"Inst files" .PRM} {"Inst files" .prm}
	726	{"All files" *}
	727	}
	728	]
	729	}
[447]	730	set newhist(setnum) {}
[92]	731	validateinstfile $np $inp
	732	}
	733
	734	proc validateinstfile {np inp} {
[383]	735	global expgui newhist
[92]	736	if {$inp == ""} return
	737	if [catch {set in [open $inp r]}] {
[383]	738	MyMessageBox -parent $np -title "Open error" \
	739	-message "Unable to open file $inp" -icon error
[92]	740	return
	741	}
	742	set newhist(instbanks) {}
[354]	743	foreach child [winfo children $np.set] {destroy $child}
[92]	744	# is this a properly formatted file?
[383]	745	# -- are lines the correct length & terminated with a CR-LF?
	746	fconfigure $in -translation lf
[905]	747	while {[set len [gets $in line]] >= 0} {
[383]	748	if {$len != 81 \|\| [string range $line end end] != "\r"} {
	749	set ans [MyMessageBox -parent $np -title "Convert?" \
	750	-message "File $inp is not in the correct format for GSAS.\nOK to convert?" \
	751	-icon warning -type {OK Quit} -default OK]
	752	if {$ans == "ok"} {
	753	# convert and reopen the file
[92]	754	close $in
[383]	755	WinCvt $inp $np
[92]	756	set in [open $inp r]
[383]	757	fconfigure $in -translation lf
[92]	758	set line {}
	759	} else {
	760	return
	761	}
	762	}
[383]	763	# scan for the INS BANK line
	764	if {[string first "INS BANK" $line] == 0} {
	765	set newhist(instbanks) \
	766	[string trim [string range $line 12 end]]
[92]	767	}
[668]	768	# scan for the INS HTYPE line
[394]	769	if {[string first "INS HTYPE" $line] == 0} {
	770	if {[string index [lindex $line 2] 2] == "T"} {
	771	set newhist(insttype) TOF
	772	} elseif {[string index [lindex $line 2] 2] == "E"} {
	773	set newhist(insttype) ED
[668]	774	} elseif {[string index [lindex $line 2] 1] == "X"} {
	775	set newhist(insttype) "CW X"
[394]	776	} else {
[668]	777	set newhist(insttype) "CW N"
[394]	778	}
	779	}
[447]	780	# scan for the instrument constants
	781	if {[regexp {INS ([ 1-9][0-9]) ICONS(.*)} $line a b c]} {
	782	set b [string trim $b]
	783	set newhist(inst${b}ICONS) [string trim $c]
	784	}
	785	if {[regexp {INS ([ 1-9][0-9])I ITYP(.*)} $line a b c]} {
	786	set b [string trim $b]
	787	set newhist(inst${b}ITYP) [string trim $c]
	788	}
[668]	789	if {[regexp {INS ([ 1-9][0-9])BNKPAR(.*)} $line a b c]} {
	790	set b [string trim $b]
	791	set newhist(inst${b}Angle) [string trim [lindex $c 1]]
	792	}
[92]	793	}
	794	# were banks found?
	795	if {$newhist(instbanks) == ""} {
[383]	796	MyMessageBox -parent $np -title "Read error" -message \
	797	"File $inp has no \"INS BANK\" line.\nThis is not a valid GSAS Instrument Parameter file." \
	798	-icon warning
[92]	799	return
	800	}
[132]	801	# don't use a full path unless needed
	802	if {[pwd] == [file dirname $inp]} {
	803	set newhist(instfile) [file tail $inp]
	804	} else {
	805	set newhist(instfile) $inp
	806	}
[354]	807	set col -1
	808	set row 0
[92]	809	for {set i 1} {$i <= $newhist(instbanks)} {incr i} {
[354]	810	if {$col > 8} {
	811	set col -1
	812	incr row
	813	}
	814	grid [radiobutton $np.set.$i -text $i \
[447]	815	-command "PostDummyOpts $np; ValidateDummyHist $np" \
[354]	816	-variable newhist(setnum) -value $i] \
	817	-column [incr col] -row $row -sticky w
[132]	818	if {$newhist(instbanks) == 1} {set newhist(setnum) $i}
[92]	819	}
[447]	820	if {$newhist(dummy)} {PostDummyOpts $np; ValidateDummyHist $np}
[668]	821	LabelInstParm
[721]	822	SetMultipleAdd $np
[92]	823	}
	824
	825	proc addhist {np} {
[447]	826	global expgui newhist tcl_platform expmap
	827	if {$newhist(dummy)} {
	828	AddDummyHist $np
	829	return
	830	}
[92]	831	# validate the input
	832	set err {}
	833	if {[string trim $newhist(rawfile)] == ""} {
	834	append err " No data file specified\n"
	835	}
	836	if {[string trim $newhist(instfile)] == ""} {
	837	append err " No instrument parameter file specified\n"
	838	}
	839	if {[string trim $newhist(banknum)] == ""} {
	840	append err " Bank number must be specified\n"
	841	} elseif {[catch {expr $newhist(banknum)}]} {
	842	append err " Bank number is not valid\n"
	843	}
	844	if {[string trim $newhist(setnum)] == ""} {
	845	append err " Parameter set number must be specified\n"
	846	} elseif {[catch {expr $newhist(setnum)}]} {
	847	append err " Parameter set number is not valid\n"
	848	}
	849	if {[string trim $newhist(2tLimit)] == ""} {
	850	append err " 2Theta/d-space limit must be specified\n"
	851	} elseif {[catch {expr $newhist(2tLimit)}]} {
	852	append err " The 2Theta/d-space limit is not valid\n"
[668]	853	} elseif {$newhist(2tLimit) <= 0} {
	854	append err " The 2Theta/d-space limit is not valid\n"
[92]	855	}
	856	if {[string trim $newhist(LimitMode)] == ""} {
[668]	857	append err " Please choose between either a 2Theta, Q or d-space limit\n"
[92]	858	}
	859
	860	if {$err != ""} {
[321]	861	MyMessageBox -parent $np -title "Add Histogram Error" \
	862	-message "The following error(s) were found in your input:\n$err" \
	863	-icon error -type ok -default ok \
	864	-helplink "expgui3.html AddHistErr"
[92]	865	return
	866	}
	867
[905]	868	if {$newhist(LimitMode) == 1} {
	869	set mode "T"
	870	set value $newhist(2tLimit)
	871	} elseif {$newhist(LimitMode) == 2} {
	872	set mode "D"
	873	set Q 100
	874	catch {set Q [expr {4*acos(0)/$newhist(2tLimit)}]}
	875	set value $Q
	876	} else {
	877	set mode "D"
	878	set value $newhist(2tLimit)
	879	}
	880
[92]	881	# ok do it!
[905]	882	set errmsg [runAddHist $newhist(rawfile) $newhist(instfile) $newhist(banknum) $newhist(setnum) $mode $value]
	883	# save call to Macro file
	884	RecordMacroEntry "runAddHist [list $newhist(rawfile)] [list $newhist(instfile)] $newhist(banknum) $newhist(setnum) $mode $value" 0
	885
	886	destroy $np
	887	if {$expgui(showexptool) \|\| $errmsg != ""} {
	888	if {$errmsg != ""} {
[931]	889	set errcode 1
[905]	890	append errmsg "\n" $expgui(exptoolout)
[931]	891	set err "error"
[905]	892	} else {
[931]	893	set errcode 0
[905]	894	set errmsg $expgui(exptoolout)
	895	}
	896	set msg "Please review the result from adding the histogram"
	897	if {$errmsg != ""} {append msg "\nIt appears an error occurred!"}
[931]	898	ShowBigMessage $np $msg $errmsg OK "" $errcode
[905]	899	}
	900	# select the most recently added histogram
[931]	901	if {$err != ""} {
	902	# set the powpref warning (2 = required)
	903	set expgui(needpowpref) 2
	904	set msg "A histogram was added"
	905	if {[string first $msg $expgui(needpowpref_why)] == -1} {
	906	append expgui(needpowpref_why) "\t$msg\n"
	907	}
[905]	908	set i [llength $expmap(histlistboxcontents)]
	909	if {$i > 0} {
	910	incr i -1
	911	set expgui(curhist) $i
	912	sethistlist
	913	}
	914	}
	915	}
	916	proc runAddHist {rawfile instfile banknum setnum mode value} {
	917	global expgui expmap tcl_platform
[92]	918	set fp [open exptool.in w]
	919	puts $fp "H"
[232]	920	if {$tcl_platform(platform) == "windows"} {
[905]	921	puts $fp [file attributes $rawfile -shortname]
	922	puts $fp [file attributes $instfile -shortname]
[232]	923	} else {
[905]	924	puts $fp $rawfile
	925	puts $fp $instfile
[232]	926	}
[905]	927	puts $fp $banknum
	928	puts $fp $setnum
	929	puts $fp $mode
	930	puts $fp "$value"
[92]	931	puts $fp "/"
	932	puts $fp "X"
	933	puts $fp "X"
	934	close $fp
	935	# Save the current exp file
	936	savearchiveexp
	937	# disable the file changed monitor
	938	set expgui(expModifiedLast) 0
	939	set expnam [file root [file tail $expgui(expfile)]]
[905]	940	set err [catch {
[92]	941	if {$tcl_platform(platform) == "windows"} {
	942	exec [file join $expgui(gsasexe) exptool.exe] $expnam \
	943	< exptool.in >& exptool.out
	944	} else {
	945	exec [file join $expgui(gsasexe) exptool] $expnam \
	946	< exptool.in >& exptool.out
	947	}
[905]	948	} errmsg]
[92]	949	# load the revised exp file
[447]	950	set oldpowderlist $expmap(powderlist)
[92]	951	loadexp $expgui(expfile)
[905]	952	if {[llength $oldpowderlist] == [llength $expmap(powderlist)]} {
	953	append errmsg "\nNo histogram added"
	954	set err 1
	955	}
[92]	956	set fp [open exptool.out r]
[905]	957	set expgui(exptoolout) [read $fp]
[92]	958	close $fp
[905]	959	catch {file delete exptool.in exptool.out}
	960	if {$err} {
	961	return $errmsg
[113]	962	} else {
[905]	963	return ""
[113]	964	}
[92]	965	}
	966
[668]	967	proc RunRawplot {parent} {
[232]	968	global newhist tcl_platform
[668]	969	set f1 $newhist(rawfile)
	970	set f2 $newhist(instfile)
[232]	971	# for Windows put a message on top, in case file names must be shortened
	972	if {$tcl_platform(platform) == "windows"} {
	973	catch {set f1 [file nativename \
	974	[file attributes $newhist(rawfile) -shortname]]}
	975	catch {set f2 [file nativename \
	976	[file attributes $newhist(instfile) -shortname]]}
	977	}
[668]	978	if {$f1 != "" \|\| $f2 != ""} {
	979	#set msg "Note: input to RAWPLOT\n"
	980	#if {$f1 != ""} {append msg "data file: $f1\n"}
	981	#if {$f2 != ""} {append msg "instrument file: $f2"}
	982	catch {toplevel $parent.msg}
	983	catch {eval destroy [winfo children $parent.msg]}
	984	wm title $parent.msg "File names"
	985	grid [label $parent.msg.1 \
	986	-text "File names to be input to RAWPLOT" \
	987	-justify center -anchor center] \
[721]	988	-column 0 -row 0 -columnspan 2
[668]	989	if {$f1 != ""} {
	990	grid [label $parent.msg.2a \
	991	-text "Raw histogram: $f1" \
	992	-justify center -anchor e] \
[721]	993	-column 0 -row 1
[668]	994	grid [button $parent.msg.2b \
	995	-command "clipboard clear; clipboard append $f1" \
	996	-text "put name\nin clipboard"] \
[721]	997	-column 1 -row 1
[668]	998	}
	999	if {$f2 != ""} {
	1000	grid [label $parent.msg.3a \
	1001	-text "Raw histogram: $f2" \
	1002	-justify center -anchor e] \
[721]	1003	-column 0 -row 2
[668]	1004	grid [button $parent.msg.3b \
	1005	-command "clipboard clear; clipboard append $f2" \
	1006	-text "put name\nin clipboard"] \
[721]	1007	-column 1 -row 2
[668]	1008	}
	1009	grid [button $parent.msg.4 \
	1010	-command "destroy $parent.msg" \
	1011	-text "Close"] \
[721]	1012	-column 0 -columnspan 2 -row 9
[668]	1013	}
[232]	1014	# start RAWPLOT
[358]	1015	runGSASprog rawplot 1
[668]	1016	if {[winfo exists $parent.msg]} {raise $parent.msg}
	1017	update
[232]	1018	}
[447]	1019	#--- Dummy histogram stuff
	1020	proc PostDummyOpts {np} {
	1021	global newhist
	1022	if {$newhist(dummy)} {
	1023	trace variable newhist(tmin) w "ValidateDummyHist $np"
	1024	trace variable newhist(tmax) w "ValidateDummyHist $np"
	1025	trace variable newhist(tstep) w "ValidateDummyHist $np"
	1026	foreach w {l1 t1 lbank} {
	1027	$np.$w config -fg grey
	1028	}
[458]	1029	$np.d1.m1 config -text {}
	1030	$np.d1.m2 config -text {}
[447]	1031	$np.b1 config -state disabled
[668]	1032	grid forget $np.l3 $np.e3 $np.cb3 $np.cb4 $np.cb5 $np.bank $np.f6a
	1033	grid $np.dl1 -column 0 -row 18
	1034	grid $np.d1 -column 1 -row 18 -rowspan 2 -columnspan 4 -sticky e
	1035	grid $np.dl3 -column 0 -columnspan 99 -row 20 -sticky ew
[447]	1036	if {$newhist(insttype) == "TOF"} {
	1037	$np.dl1 config -text "Data range:\n(TOF)"
	1038	$np.d1.lu config -text millisec
[668]	1039	grid $np.dl2 -column 0 -row 19
[447]	1040	catch {
[472]	1041	set s $newhist(setnum)
	1042	foreach {x tmin tmax x} $newhist(inst${s}ITYP) {}
[447]	1043	$np.d1.m1 config -text $tmin
	1044	$np.d1.m2 config -text $tmax
	1045	}
[668]	1046	} elseif {[lindex $newhist(insttype) 0] == "CW"} {
[447]	1047	$np.dl1 config -text "Data range:\n(2Theta)"
	1048	$np.d1.lu config -text degrees
	1049	#grid forget $np.dl2
	1050	$np.d1.m1 config -text >0.
	1051	$np.d1.m2 config -text <180.
[458]	1052	} elseif {$newhist(insttype) == "ED"} {
[447]	1053	$np.dl1 config -text "Data range:\n(Energy)"
	1054	$np.d1.lu config -text KeV
	1055	$np.d1.m1 config -text 1.
	1056	$np.d1.m2 config -text 200.
[668]	1057	grid $np.dl2 -column 0 -row 19
[458]	1058	} else {
	1059	$np.dl1 config -text "No file\nselected"
	1060	$np.d1.lu config -text {}
[447]	1061	}
	1062	} else {
	1063	foreach var {tmin tmax tstep} {
	1064	foreach v [ trace vinfo newhist($var)] {
	1065	eval trace vdelete newhist($var) $v
	1066	}
	1067	}
	1068	grid forget $np.dl1 $np.d1 $np.dl2 $np.dl3
	1069	foreach w {l1 t1 lbank} {
	1070	$np.$w config -fg black
	1071	}
	1072	$np.b1 config -state normal
	1073	grid $np.bank -column 2 -row 3 -columnspan 7 -sticky ew
[668]	1074	grid $np.f6a -column 4 -row 18 -rowspan 3
	1075	grid $np.l3 -column 0 -row 18 -rowspan 3
	1076	grid $np.e3 -column 1 -row 18 -rowspan 3
	1077	grid $np.cb3 -column 2 -row 18 -sticky w
	1078	grid $np.cb4 -column 2 -row 20 -sticky w
	1079	grid $np.cb5 -column 2 -row 19 -sticky w
[447]	1080	}
	1081	}
[232]	1082
[447]	1083	proc ValidateDummyHist {np args} {
	1084	# validate input
	1085	global newhist
	1086	set msg {}
	1087	$np.dl3 config -text "\n"
	1088	foreach e {e1 e2 e3} v {tmin tmax tstep} {
	1089	if [catch {expr $newhist($v)}] {
	1090	$np.d1.$e config -fg red
	1091	append msg "Value of $newhist($v) is invalid for $v\n"
	1092	} else {
	1093	$np.d1.$e config -fg black
	1094	}
	1095	}
	1096	if {[catch {expr $newhist(setnum)}]} {
	1097	append msg "An instrument file bank number must be selected\n"
	1098	} elseif {$newhist(setnum) <= 0 \|\| \
	1099	$newhist(setnum) > $newhist(instbanks)} {
	1100	append msg "An invalid instrument file bank has been selected\n"
	1101	}
	1102
	1103	if {$msg != ""} {return $msg}
	1104
	1105	if {$newhist(tmax) <= $newhist(tmin)} {
	1106	$np.d1.e1 config -fg red
	1107	$np.d1.e2 config -fg red
	1108	return "Tmax <= Tmin\n"
	1109	}
	1110
	1111
	1112	set dmin -1
	1113	set dmax -1
	1114	if {$newhist(insttype) == "TOF"} {
	1115	catch {
[472]	1116	set s $newhist(setnum)
	1117	foreach {x tmin tmax x} $newhist(inst${s}ITYP) {}
[447]	1118	if {$newhist(tmin) <$tmin } {
	1119	$np.d1.e1 config -fg red
	1120	append msg "Min value of $newhist(tmin) msec is invalid.\n"
	1121	}
	1122	if {$newhist(tmax) >$tmax } {
	1123	$np.d1.e2 config -fg red
	1124	append msg "Max value of $newhist(tmax) msec is invalid.\n"
	1125	}
[472]	1126	set s $newhist(setnum)
[447]	1127	set dmin [expr {1000. * $newhist(tmin) / \
[472]	1128	[lindex $newhist(inst${s}ICONS) 0]}]
[447]	1129	set dmax [expr {1000. * $newhist(tmax) / \
[472]	1130	[lindex $newhist(inst${s}ICONS) 0]}]
[447]	1131	}
[668]	1132	} elseif {[lindex $newhist(insttype) 0] == "CW"} {
[447]	1133	if {$newhist(tmin) <= 0 } {
	1134	$np.d1.e1 config -fg red
	1135	append msg "Min value of $newhist(tmin) degrees is invalid.\n"
	1136	}
	1137	if {$newhist(tmax) >=180 } {
	1138	$np.d1.e2 config -fg red
	1139	append msg "Max value of $newhist(tmax) degrees is invalid.\n"
	1140	}
	1141	catch {
[472]	1142	set s $newhist(setnum)
	1143	set dmin [expr {[lindex $newhist(inst${s}ICONS) 0]\
[447]	1144	* 0.5 / sin(acos(0.)*$newhist(tmax)/180.)}]
[472]	1145	set dmax [expr {[lindex $newhist(inst${s}ICONS) 0]\
[447]	1146	* 0.5 / sin(acos(0.)*$newhist(tmin)/180.)}]
	1147	}
	1148	} else {
	1149	if {$newhist(tmin) <1 } {
	1150	$np.d1.e1 config -fg red
	1151	append msg "Min value of $newhist(tmin) KeV is invalid.\n"
	1152	}
	1153	if {$newhist(tmax) >200 } {
	1154	$np.d1.e2 config -fg red
	1155	append msg "Max value of $newhist(tmax) KeV is invalid.\n"
	1156	}
	1157	catch {
[472]	1158	set s $newhist(setnum)
	1159	set ang [lindex $newhist(inst${s}ICONS) 0]
[447]	1160	set dmin [expr {12.398/ (2.0sin($angacos(0.)/180) * \
	1161	$newhist(tmax))}]
	1162	set dmax [expr {12.398/ (2.0sin($angacos(0.)/180) * \
	1163	$newhist(tmin))}]
	1164	}
	1165	}
	1166	if {$msg != ""} {return $msg}
	1167	set pnts -1
	1168	catch {
	1169	set pnts [expr {1+int(($newhist(tmax) - $newhist(tmin))/$newhist(tstep))}]
	1170	set qmin [expr {4.*acos(0)/$dmax}]
	1171	set qmax [expr {4.*acos(0)/$dmin}]
	1172	}
	1173	if {$pnts <= 0} {
	1174	$np.d1.e3 config -fg red
	1175	append msg "Step value of $newhist(tstep) is invalid.\n"
	1176	}
	1177	if {$pnts >20000} {
	1178	$np.d1.e3 config -fg red
	1179	append msg "Step value of $newhist(tstep) is too small (>20000 points).\n"
	1180	}
	1181	if {$msg != ""} {return $msg}
	1182	if {$dmin > 0 && $dmax > 0} {
	1183	catch {
	1184	set msg [format \
	1185	{ %d points.%s D-space range: %.2f-%.2f A, Q: %.2f-%.2f/A} \
	1186	$pnts "\n" $dmin $dmax $qmin $qmax]
	1187	$np.dl3 config -text $msg
	1188	}
	1189	}
	1190	if {$msg != ""} {return ""}
	1191	$np.dl3 config -text [format { %d points.%s Range: ?} $pnts "\n"]
	1192	return "Invalid data range -- something is wrong!"
	1193	}
	1194
	1195	proc AddDummyHist {np} {
	1196	global newhist expgui expmap
	1197	global tcl_platform
	1198	set msg [ValidateDummyHist $np]
	1199	if {$msg != ""} {
	1200	MyMessageBox -parent $np -title "Add Histogram Error" \
	1201	-message "The following error(s) were found in your input:\n$msg" \
	1202	-icon error -type ok -default ok \
	1203	-helplink "expgui3.html AddHistErr"
	1204	return
	1205	}
[905]	1206
	1207	set errmsg [runAddDummyHist $newhist(instfile) $newhist(setnum) \
	1208	$newhist(insttype) \
	1209	$newhist(tmin) $newhist(tmax) $newhist(tstep)]
	1210	RecordMacroEntry "runAddDummyHist [list $newhist(instfile)] $newhist(setnum) $newhist(insttype) $newhist(tmin) $newhist(tmax) $newhist(tstep)" 0
	1211
	1212	if {[regexp {\(P,H,A\)} $expgui(exptoolout)]} {
	1213	set msg {You must upgrade the EXPTOOL program.}
	1214	append msg { This version cannot add dummy histograms.}
	1215	MyMessageBox -icon error -title "Old EXPTOOL program" \
	1216	-message $msg -parent $np \
	1217	-helplink "expguierr.html OldEXPTOOL"
	1218	# update the documentation & link
	1219	destroy $np
	1220	} elseif {$expgui(showexptool) \|\| $errmsg != ""} {
	1221	if {$errmsg != ""} {
	1222	set err 1
	1223	append errmsg "\n" $expgui(exptoolout)
	1224	} else {
	1225	set err 0
	1226	set errmsg $expgui(exptoolout)
	1227	}
	1228	set msg "Please review the result from adding the dummy histogram"
	1229	if {$err} {append msg "\nIt appears an error occurred!"}
	1230	ShowBigMessage $np $msg $errmsg OK "" $err
	1231	} else {
	1232	destroy $np
	1233	}
	1234	file delete exptool.in exptool.out
	1235	# set the powpref warning (2 = required)
	1236	set expgui(needpowpref) 2
	1237	set msg "A histogram was added"
	1238	if {[string first $msg $expgui(needpowpref_why)] == -1} {
	1239	append expgui(needpowpref_why) "\t$msg\n"
	1240	}
	1241	}
	1242	proc runAddDummyHist {instfile setnum insttype tmin tmax tstep} {
	1243	global expgui expmap tcl_platform
[447]	1244	set fp [open exptool.in w]
	1245	puts $fp "D"
[905]	1246	puts $fp $instfile
	1247	puts $fp $setnum
	1248	if {$insttype == "TOF"} {
[447]	1249	puts $fp "C"
	1250	}
[905]	1251	puts $fp $tmin
	1252	puts $fp $tmax
	1253	puts $fp $tstep
[447]	1254	puts $fp "X"
	1255	puts $fp "0"
	1256	close $fp
	1257	# Save the current exp file
	1258	savearchiveexp
	1259	# disable the file changed monitor
	1260	set expgui(expModifiedLast) 0
	1261	set expnam [file root [file tail $expgui(expfile)]]
	1262	set err [catch {
	1263	if {$tcl_platform(platform) == "windows"} {
	1264	exec [file join $expgui(gsasexe) exptool.exe] $expnam \
	1265	< exptool.in >& exptool.out
	1266	} else {
	1267	exec [file join $expgui(gsasexe) exptool] $expnam \
	1268	< exptool.in >& exptool.out
	1269	}
	1270	} errmsg ]
	1271	# load the revised exp file
	1272	set oldpowderlist $expmap(powderlist)
	1273	loadexp $expgui(expfile)
	1274	set fp [open exptool.out r]
[905]	1275	set expgui(exptoolout) [read $fp]
[447]	1276	close $fp
[905]	1277	catch {file delete exptool.in exptool.out}
	1278	if {[llength $oldpowderlist] == [llength $expmap(powderlist)]} {
	1279	set err 1
	1280	if {$errmsg == ""} {set errmsg "No histogram added"}
[447]	1281	}
[905]	1282	if {$err} {
	1283	return $errmsg
[447]	1284	} else {
[905]	1285	return ""
[447]	1286	}
	1287	}
	1288
[721]	1289	#--- multiple histogram stuff
	1290	proc SetMultipleAdd {np} {
	1291	global newhist
	1292	$np.f6.b6c configure -state disabled
	1293	catch {
	1294	if {$newhist(instbanks) == [llength $newhist(banklist)] \
	1295	&& $newhist(instbanks) > 1} {
	1296	$np.f6.b6c configure -state normal
	1297	}
	1298	}
	1299	}
[447]	1300
[721]	1301	proc addMultiplehist {np} {
	1302	global newhist
	1303	# should not happen, but just in case
	1304	if {$newhist(instbanks) != [llength $newhist(banklist)]} {
	1305	$np.f6.b6c configure -state disable
	1306	return
	1307	}
	1308	catch {destroy [set top $np.addMult]}
	1309	toplevel $top
	1310	grid [canvas $top.canvas \
	1311	-scrollregion {0 0 5000 500} -width 0 -height 250 \
	1312	-yscrollcommand "$top.scroll set"] \
[874]	1313	-column 0 -columnspan 2 -row 2 -sticky ns
[721]	1314	grid columnconfigure $top 0 -weight 1
[874]	1315	grid rowconfigure $top 2 -weight 1
[721]	1316	scrollbar $top.scroll \
	1317	-command "$top.canvas yview"
	1318	frame [set cfr $top.canvas.fr]
	1319	$top.canvas create window 0 0 -anchor nw -window $cfr
[992]	1320	grid [label $top.top \
	1321	-text "Select banks to add; set the\nuseful range of data, limiting\nthe # of reflections." -anchor w -justify left \
	1322	-bg beige] -column 0 -columnspan 3 -row 0 -sticky ew
[874]	1323	grid [frame $top.vartyp -bd 2 -relief groove] \
	1324	-column 0 -columnspan 3 -row 1 -sticky ew
	1325	grid [label $top.vartyp.top -text "Data limit units:"] -column 0 -row 0 -columnspan 3 -sticky w
[992]	1326	grid [radiobutton $top.vartyp.cb3 -text "d-min\n(A)" -variable newhist(LimitMode) \
[874]	1327	-value 0] -column 0 -row 1 -sticky w
	1328	grid [radiobutton $top.vartyp.cb4 -textvariable newhist(datalimlbl) \
	1329	-variable newhist(LimitMode) -anchor w -justify l \
	1330	-value 1] -column 1 -row 1 -sticky w
[992]	1331	grid [radiobutton $top.vartyp.cb5 -text "Q-max\n(A-1)" -variable newhist(LimitMode) \
[874]	1332	-value 2] -column 2 -row 1 -sticky w
	1333	set newhist(LimitMode) 1
	1334
	1335	grid [button $top.add -text Add -command "destroy $np"] -column 0 -row 3
[721]	1336	grid [button $top.cancel -text Cancel -command "destroy $top"] \
[874]	1337	-column 1 -row 3 -columnspan 2
[721]	1338	set row 1
	1339	grid [label $cfr.t1 -text "Bank\n#"] -column 0 -row 0
	1340	switch $newhist(insttype) {
[874]	1341	TOF {set newhist(datalimlbl) "T-min\n(ms)"}
	1342	ED {set newhist(datalimlbl) "E-max\n(KeV)"}
	1343	default {set newhist(datalimlbl) "2theta\nmax"}
[721]	1344	}
[992]	1345	grid [label $cfr.t2 -text "Upper\ndata limit"] -column 1 -row 0
[721]	1346	foreach i $newhist(banklist) {
	1347	grid [checkbutton $cfr.c$i -text $i \
	1348	-variable newhist(usebank$i)] \
	1349	-column 0 -row [incr row] -sticky w
	1350	set newhist(usebank$i) 1
[874]	1351	grid [entry $cfr.e$i -width 8 -textvariable newhist(tlimit$i)] \
	1352	-column 1 -row $row -sticky w
	1353	lappend newhist(LimitMode_boxes) $cfr.e$i
[865]	1354	if {$newhist(insttype) == "TOF"} {
[874]	1355	set newhist(tlimit$i) $newhist(tmin$i)
[992]	1356	catch {
	1357	foreach {x tmin tmax x} $newhist(inst${i}ITYP) {}
	1358	if {$tmin > 0} {set newhist(tlimit$i) $tmin}
	1359	}
[865]	1360	} else {
[874]	1361	set newhist(tlimit$i) $newhist(tmax$i)
[865]	1362	}
[721]	1363	}
	1364	# resize the list
	1365	update
	1366	set sizes [grid bbox $top.canvas.fr]
	1367	$top.canvas config -scrollregion $sizes -width [lindex $sizes 2]
	1368	# use the scroll for BIG lists
	1369	if {[lindex $sizes 3] > [winfo height $top.canvas]} {
[874]	1370	grid $top.scroll -sticky ns -column 3 -row 2
[721]	1371	} else {
	1372	grid forget $top.scroll
	1373	}
	1374	update
	1375	putontop $top
	1376	tkwait window $top
[738]	1377	afterputontop
	1378
[721]	1379	if {[winfo exists $np]} return
	1380
	1381	# validate the input
	1382	set err {}
	1383	if {[string trim $newhist(rawfile)] == ""} {
	1384	append err " No data file specified\n"
	1385	}
	1386	if {[string trim $newhist(instfile)] == ""} {
	1387	append err " No instrument parameter file specified\n"
	1388	}
	1389	foreach i $newhist(banklist) {
	1390	if {$newhist(usebank$i)} {
[874]	1391	if {[catch {expr $newhist(tlimit$i)}]} {
[721]	1392	append err " The Max/Min limit is not valid for bank $i\n"
[874]	1393	} elseif {$newhist(tlimit$i) <= 0} {
[721]	1394	append err " The Max/Min limit is not valid for bank $i\n"
	1395	}
	1396	}
	1397	}
	1398	if {$err != ""} {
	1399	MyMessageBox -parent $np -title "Add Histogram Error" \
	1400	-message "The following error(s) were found in your input:\n$err" \
	1401	-icon error -type ok -default ok \
	1402	-helplink "expgui3.html AddHistErr"
	1403	return
	1404	}
	1405
	1406	# ok do it!
	1407	global tcl_platform expmap expgui
	1408	# Save the current exp file
	1409	savearchiveexp
	1410	set oldpowderlist $expmap(powderlist)
	1411	# disable the file changed monitor
	1412	set expgui(expModifiedLast) 0
	1413	set k 0
	1414	set added 0
	1415	set outlog {}
	1416	set err 0
	1417	pleasewait "adding histograms" expgui(temp)
	1418	foreach i $newhist(banklist) {
	1419	incr k
	1420	if {$newhist(usebank$i)} {
	1421	incr added
	1422	set expgui(temp) "adding bank $i"
	1423	update
[905]	1424
[874]	1425	if {$newhist(LimitMode) == 1} {
[905]	1426	set mode "T"
	1427	set value $newhist(tlimit$i)
[874]	1428	} elseif {$newhist(LimitMode) == 2} {
[905]	1429	set mode "D"
[874]	1430	set Q 100
	1431	catch {set Q [expr {4*acos(0)/$newhist(tlimit$i)}]}
[905]	1432	set value $Q
[874]	1433	} else {
[905]	1434	set mode "D"
	1435	set value $newhist(tlimit$i)
[874]	1436	}
[905]	1437	set errmsg [runAddHist $newhist(rawfile) $newhist(instfile) $i $k $mode $value]
	1438	# save call to Macro file
	1439	RecordMacroEntry "runAddHist [list $newhist(rawfile)] [list $newhist(instfile)] $i $k $mode $value" 0
[721]	1440	if {$errmsg != ""} {
[905]	1441	append outlog "\n\n\nNOTE ERROR:\n" $errmsg $expgui(exptoolout)
[721]	1442	set err 1
	1443	} else {
[905]	1444	append outlog $expgui(exptoolout)
[721]	1445	}
	1446	}
	1447	}
	1448	# load the revised exp file
	1449	loadexp $expgui(expfile)
	1450	if {[llength $oldpowderlist]+$added != [llength $expmap(powderlist)]} {
	1451	set err 1
	1452	}
	1453	# set the powpref warning (2 = required)
	1454	set expgui(needpowpref) 2
	1455	set msg "A histogram was added"
	1456	if {[string first $msg $expgui(needpowpref_why)] == -1} {
	1457	append expgui(needpowpref_why) "\t$msg\n"
	1458	}
	1459	donewait
	1460	if {$expgui(showexptool) \|\| $err} {
	1461	set msg "Please review the result from adding the histogram"
	1462	if {$err} {append msg "\nIt appears an error occurred!"}
	1463	ShowBigMessage $np $msg $outlog OK "" $err
	1464	}
	1465	# select the most recently added histogram
	1466	if {!$err} {
	1467	set i [llength $expmap(histlistboxcontents)]
	1468	if {$i > 0} {
	1469	incr i -1
	1470	set expgui(curhist) $i
	1471	sethistlist
	1472	}
	1473	}
	1474	}
	1475
[447]	1476	#----------- Add Atoms routines ----------------------------------------
[268]	1477	proc MakeAddAtomsBox {phase "atomlist {}"} {
	1478	global expmap expgui
[92]	1479
[179]	1480	# is there room for more atoms? Well, we will check this someday
[92]	1481	if {$phase == ""} return
	1482	if {[llength $phase] != 1} return
	1483
[179]	1484	set top .newatoms
	1485	catch {destroy $top}
	1486	toplevel $top
[321]	1487	bind $top <Key-F1> "MakeWWWHelp expgui2.html addatoms"
[92]	1488
[179]	1489	grid [label $top.l1 -relief groove -bd 4 -anchor center\
	1490	-text "Adding atoms to phase #$phase"] \
	1491	-column 0 -row 0 \
	1492	-sticky we -columnspan 10
	1493
	1494	grid [canvas $top.canvas \
	1495	-scrollregion {0 0 5000 500} -width 0 -height 250 \
	1496	-yscrollcommand "$top.scroll set"] \
	1497	-column 0 -row 2 -columnspan 4 -sticky nsew
	1498	grid columnconfigure $top 3 -weight 1
	1499	grid rowconfigure $top 2 -weight 1
	1500	grid rowconfigure $top 1 -pad 5
	1501	scrollbar $top.scroll \
	1502	-command "$top.canvas yview"
	1503	frame $top.canvas.fr
	1504	$top.canvas create window 0 0 -anchor nw -window $top.canvas.fr
	1505
	1506	set np $top.canvas.fr
	1507	set row 0
	1508	set col 0
[379]	1509	grid [label $np.l_${row}0 -text " # "] -column $col -row $row
	1510	foreach i {Atom\ntype Name x y z Occ Uiso} \
	1511	var {type name x y z occ uiso} {
	1512	grid [button $np.l_${row}$i -text $i -padx 0 -pady 0 \
	1513	-command "sortAddAtoms $phase $top $var"] \
	1514	-column [incr col] -row $row -sticky nsew
[92]	1515	}
[379]	1516	grid [label $np.l_${row}Use -text Use\nFlag] -column [incr col] -row $row
[92]	1517
[179]	1518	set expgui(SetAddAtomsScroll) 0
[268]	1519	set i [llength $atomlist]
	1520	if {$i == 0} {incr i}
	1521	for {set j 0} {$j < $i} {incr j} {
	1522	MakeAddAtomsRow $top
	1523	}
	1524	set row 0
	1525	foreach item $atomlist {
	1526	incr row
	1527	foreach val $item w {n x y z t o u} {
	1528	if {$val != ""} {
	1529	$np.e${row}$w delete 0 end
	1530	$np.e${row}$w insert end $val
	1531	}
	1532	}
	1533	}
[179]	1534	bind $top <Configure> "SetAddAtomsScroll $top"
[268]	1535	grid rowconfigure $top 3 -min 10
[179]	1536	grid [button $top.b1 -text "Add Atoms"\
[268]	1537	-command "addatom $phase $top"] -column 0 -row 5 -sticky w
[179]	1538	bind $top <Return> "addatom $phase $top"
	1539	grid [button $top.b2 -text Cancel \
[268]	1540	-command "destroy $top"] -column 1 -row 5 -sticky w
[321]	1541	grid [button $top.help -text Help -bg yellow \
	1542	-command "MakeWWWHelp expgui2.html addatoms"] \
	1543	-column 0 -columnspan 2 -row 4
[179]	1544
[268]	1545	# get the input formats if not already defined
	1546	GetImportFormats
	1547	if {[llength $expgui(importFormatList)] > 0} {
	1548	grid [frame $top.fr -bd 4 -relief groove] \
	1549	-column 3 -row 5 -columnspan 2 -sticky e
	1550	grid [button $top.fr.b3 -text "Import atoms from: " \
[379]	1551	-command "ImportAtoms \$expgui(importFormat) $top $phase"] \
[268]	1552	-column 0 -row 0 -sticky e
[553]	1553	set menu [eval tk_optionMenu $top.fr.b4 expgui(importFormat) \
	1554	$expgui(importFormatList)]
	1555	for {set i 0} {$i <= [$menu index end]} {incr i} {
	1556	$menu entryconfig $i -command "ImportAtoms \$expgui(importFormat) $top $phase"
	1557	}
[268]	1558	grid $top.fr.b4 -column 1 -row 0 -sticky w
	1559	grid rowconfig $top.fr 0 -pad 10
	1560	grid columnconfig $top.fr 0 -pad 10
	1561	grid columnconfig $top.fr 1 -pad 10
	1562	}
	1563
	1564	grid [button $top.b3 -text "More atom boxes" \
[179]	1565	-command "MakeAddAtomsRow $top"] -column 3 \
	1566	-columnspan 2 -row 4 -sticky e
	1567
	1568	wm title $top "add new atom"
	1569
[326]	1570	# set grab, etc.
[179]	1571	putontop $top
	1572
	1573	tkwait window $top
	1574
[326]	1575	# fix grab...
[179]	1576	afterputontop
	1577	}
	1578
	1579	proc MakeAddAtomsRow {top} {
	1580	set np $top.canvas.fr
[92]	1581	set col -1
[179]	1582	set row 1
	1583	# find an empty row
	1584	while {![catch {grid info $np.e${row}t}]} {incr row}
	1585	grid [label $np.e${row}num -text $row] -column [incr col] -row $row
[92]	1586	grid [entry $np.e${row}t -width 5] -column [incr col] -row $row
	1587	grid [entry $np.e${row}n -width 8] -column [incr col] -row $row
	1588	foreach i {x y z o u} {
[179]	1589	grid [entry $np.e${row}$i -width 9] -column [incr col] -row $row
[92]	1590	}
[179]	1591	grid [checkbutton $np.e${row}use -variable expgui(UseAtom$row)] \
	1592	-column [incr col] -row $row
[92]	1593	# default occupancy
	1594	$np.e${row}o delete 0 end
	1595	$np.e${row}o insert end 1.0
	1596	# default Uiso
	1597	$np.e${row}u delete 0 end
	1598	$np.e${row}u insert end 0.025
[268]	1599	# default label
[92]	1600	$np.e${row}n delete 0 end
	1601	$np.e${row}n insert end (default)
[179]	1602	# use by default
	1603	$np.e${row}use select
[92]	1604
[179]	1605	SetAddAtomsScroll $top
[268]	1606	return $row
[179]	1607	}
[92]	1608
[179]	1609	proc SetAddAtomsScroll {top} {
	1610	global expgui
	1611	if $expgui(SetAddAtomsScroll) return
	1612	# prevent reentrance
	1613	set expgui(SetAddAtomsScroll) 1
	1614	update
	1615	set sizes [grid bbox $top.canvas.fr]
	1616	$top.canvas config -scrollregion $sizes -width [lindex $sizes 2]
	1617	# use the scroll for BIG atom lists
	1618	if {[lindex $sizes 3] > [winfo height $top.canvas]} {
	1619	grid $top.scroll -sticky ns -column 4 -row 2
	1620	} else {
	1621	grid forget $top.scroll
	1622	}
	1623	update
	1624	set expgui(SetAddAtomsScroll) 0
[92]	1625	}
	1626
[984]	1627	set expgui(atmtypelist) {}
	1628	proc GetAtmTypes {} {
	1629	set ::expgui(atmtypelist) {}
	1630	set ::expgui(magtypelist) {}
	1631	catch {
	1632	set fp [open [file join $::expgui(gsasdir) data atmdata.dat] r]
	1633	while {[gets $fp line] >= 0} {
	1634	set token [string toupper [string trim [string range $line 2 8]]]
	1635	if {$token == ""} continue
	1636	# nuclear/magnetic
	1637	if {[lindex $token 1] == "N" \|\| [lindex $token 1] == "M"} {
	1638	set magarr([lindex $token 0]) 1
	1639	continue
	1640	}
	1641	if {[string is integer $token]} continue
	1642	if {[string first "_" $token] != -1} {
	1643	set sp [split $token "_"]
	1644	if {[lindex $sp 1] == ""} continue
	1645	if {! [string is integer [lindex $sp 1]]} continue
	1646	}
	1647	set tmparr([string toupper $token]) 1
	1648	}
	1649	set ::expgui(atmtypelist) [array names tmparr]
	1650	set ::expgui(magtypelist) [array names magarr]
	1651	close $fp
	1652	} errmsg
	1653	if {$::expgui(debug) && $errmsg != ""} {
	1654	puts "GetAtmTypes error: $errmsg"
	1655	}
	1656	}
	1657
[536]	1658	# Validate the atoms in the atoms add/phase replace box
	1659	# returns a null string on error or a list of atoms
[553]	1660	proc ValidateAtomsBox {top np} {
	1661	global expgui
[179]	1662	set row 0
	1663	# loop over the defined rows
[92]	1664	set err {}
[179]	1665	set atomlist {}
[378]	1666	set validatmtypes {
[493]	1667	H H-1 H_1 H_2 D H_3 HE HE_3 HE_4 LI LI+1 LI_6 LI_7 BE BE+2 B B_10
[779]	1668	B_11 C CV C_12 C_13 N N_14 N_15 O O-1 O-2 O_16 O_17 O_18 F F-1 F_19 NE
[378]	1669	NE_20 NE_21 NE_22 NA NA+1 NA_23 MG MG+2 MG_24 MG_25 MG_26 AL AL+3
	1670	AL_27 SI SI+4 SIV SI_28 SI_29 SI_30 P P_31 S S_32 S_33 S_34 CL CL-1
	1671	CL_35 CL_37 AR AR_36 AR_40 K K+1 K_39 K_41 CA CA+2 CA_40 CA_44 SC SC+3
	1672	SC_45 TI TI+2 TI+3 TI+4 TI_46 TI_47 TI_48 TI_49 TI_50 V V+2 V+3 V+5
	1673	V_51 CR CR+2 CR+3 CR_50 CR_52 CR_53 CR_54 MN MN+2 MN+3 MN+4 MN_55 FE
	1674	FE+2 FE+3 FE_54 FE_56 FE_57 FE_58 CO CO+2 CO+3 CO_59 NI NI+2 NI+3
	1675	NI_58 NI_60 NI_61 NI_62 NI_64 CU CU+1 CU+2 CU_63 CU_65 ZN ZN+2 ZN_64
	1676	ZN_66 ZN_67 ZN_68 GA GA+3 GE GE+4 AS AS_75 SE BR BR-1 BR_79 BR_81 KR
	1677	RB RB+1 SR SR+2 Y Y+3 Y_89 ZR ZR+4 NB NB+3 NB+5 NB_93 MO MO+3 MO+5
	1678	MO+6 TC TC_98 RU RU+3 RU+4 RH RH+3 RH+4 RH_103 PD PD+2 PD+4 AG AG+1
	1679	AG+2 CD CD+2 CD_112 CD_113 CD_114 CD_116 IN IN+3 IN_113 IN_115 SN SN+2
	1680	SN+4 SB SB+3 SB+5 TE I I-1 I_127 XE CS CS+1 CS_133 BA BA+2 LA LA+3 CE
[984]	1681	CE+3 CE+4 PR PR+3 PR+4 PR_141 ND ND+3 PM PM+3 SM SM+3 SM_152
[378]	1682	SM_154 EU EU+2 EU+3 EU_153 GD GD+3 GD_160 TB TB+3 TB_159 DY DY+3 HO
	1683	HO+3 HO_165 ER ER+3 TM TM+3 TM_169 YB YB+2 YB+3 LU LU+3 HF HF+4 TA
	1684	TA+5 TA_181 W W+6 RE OS OS+4 IR IR+3 IR+4 PT PT+2 PT+4 AU AU+1 AU+3
	1685	AU_197 HG HG+1 HG+2 TL TL+1 TL+3 PB PB+2 PB+4 BI BI+3 BI+5 BI_209 PO
[984]	1686	AT AT_210 RN RN_222 FR FR_223 RA RA+2 RA_226 AC AC+3 AC_227 TH
[378]	1687	TH+4 TH_232 PA PA_231 U U+3 U+4 U+6 U_235 U_238 NP NP+3 NP+4 NP+6
	1688	NP_237 PU PU+3 PU+4 PU+6 PU_239 PU_240 PU_242 AM AM_243 CM CM_244 BK
	1689	BK_247 CF CF_249
	1690	}
[536]	1691	# loop over the defined rows
[179]	1692	while {![catch {grid info $np.e[incr row]t}]} {
	1693	if !{$expgui(UseAtom$row)} continue
	1694	# ignore blank entries
	1695	set line {}
	1696	foreach i {t x y z} {
	1697	append line [string trim [$np.e${row}$i get]]
[92]	1698	}
[179]	1699	if {$line == ""} continue
[536]	1700
[179]	1701	# validate the input
	1702	if {[set type [string trim [$np.e${row}t get]]] == ""} {
	1703	append err " line $row: No atom type specified\n"
	1704	}
[378]	1705	if {[lsearch $validatmtypes [string toupper $type]] == -1} {
[984]	1706	if {[llength $expgui(atmtypelist)] == 0} GetAtmTypes
	1707	if {[lsearch $expgui(atmtypelist) [string toupper $type]] == -1} {
	1708	if {[lsearch $expgui(magtypelist) [string toupper $type]] == -1} {
	1709	append err " line $row: Atom type $type is not defined in GSAS.\n\n"
	1710	} else {
	1711	append err " line $row: Atom type $type is not defined for x-rays in GSAS, but is defined for magnetic/nuclear scattering. If you want to use this symbol choose a different type here and change it later in EXPEDT.\n\n"
	1712	}
	1713	}
[378]	1714	}
[179]	1715	set name [string trim [$np.e${row}n get]]
	1716	if {$name == "(default)"} {set name "/"}
	1717	if {$name == ""} {set name "/"}
	1718	foreach i {x y z o u} n {x y z Occ Uiso} {
	1719	if {[set $i [string trim [$np.e${row}$i get]]] == ""} {
	1720	append err " line $row: No value specified for $n\n"
	1721	} elseif {[catch {expr [set $i]}]} {
	1722	append err " line $row: The value for $n is invalid\n"
	1723	}
	1724	}
	1725	lappend atomlist "$type $x $y $z $o $name I $u"
[536]	1726	}
[92]	1727	if {$err != ""} {
[179]	1728	MyMessageBox -icon warning -message "Note Errors:\n$err" -parent $top
[536]	1729	return {}
[92]	1730	}
[179]	1731	if {[llength $atomlist] == 0} {
	1732	MyMessageBox -icon warning -message "No atoms to load!" -parent $top
[536]	1733	return {}
[179]	1734	}
[536]	1735	return $atomlist
	1736	}
	1737
[905]	1738	proc runAddAtoms {phase atomlist} {
	1739	global expgui env expmap tcl_platform
	1740	# needed in UNIX
	1741	set env(ATOMDATA) [file join $expgui(gsasdir) data atmdata.dat]
	1742	set env(gsas) [file nativename $expgui(gsasdir)]
	1743	# needed in Windows
	1744	set env(GSAS) [file nativename $expgui(gsasdir)]
[536]	1745
[92]	1746	set fp [open exptool.in w]
	1747	puts $fp "A"
	1748	puts $fp $phase
[179]	1749	# number of atoms
	1750	puts $fp [llength $atomlist]
	1751	foreach atomline $atomlist {
	1752	puts $fp $atomline
	1753	}
[92]	1754	close $fp
[905]	1755
[92]	1756	# Save the current exp file
	1757	savearchiveexp
	1758	# disable the file changed monitor
	1759	set expgui(expModifiedLast) 0
	1760	set expnam [file root [file tail $expgui(expfile)]]
[905]	1761
	1762	set err [catch {
[92]	1763	if {$tcl_platform(platform) == "windows"} {
	1764	exec [file join $expgui(gsasexe) exptool.exe] $expnam \
	1765	< exptool.in >& exptool.out
	1766	} else {
	1767	exec [file join $expgui(gsasexe) exptool] $expnam \
	1768	< exptool.in >& exptool.out
	1769	}
[905]	1770	} errmsg]
[92]	1771	# load the revised exp file
[447]	1772	set oldatomlist $expmap(atomlist_$phase)
[92]	1773	loadexp $expgui(expfile)
	1774	set fp [open exptool.out r]
[905]	1775	set expgui(exptoolout) [read $fp]
[92]	1776	close $fp
[905]	1777	catch {file delete exptool.in exptool.out}
[447]	1778	if {[llength $oldatomlist] == [llength $expmap(atomlist_$phase))]} {
	1779	set err 1
[905]	1780	if {$errmsg == ""} {set errmsg "No atom(s) added"}
[447]	1781	}
[905]	1782	}
	1783
	1784	proc addatom {phase top} {
	1785	global expgui env expmap
	1786	set np $top.canvas.fr
	1787	# validate the atoms info
	1788	set atomlist [ValidateAtomsBox $top $np]
	1789	if {$atomlist == ""} return
	1790
	1791	# ok add the atoms!
	1792	set errmsg [runAddAtoms $phase $atomlist]
	1793	RecordMacroEntry "runAddAtoms $phase [list $atomlist]" 0
	1794
	1795	destroy $top
	1796	set err 0
[113]	1797	if {$errmsg != ""} {
[905]	1798	append errmsg "\n" $expgui(exptoolout)
[447]	1799	set err 1
[113]	1800	} else {
[905]	1801	set errmsg $expgui(exptoolout)
[113]	1802	}
[447]	1803	if {$expgui(showexptool) \|\| $err} {
	1804	set msg "Please review the result from adding the atom(s)"
	1805	if {$err} {append msg "\nIt appears an error occurred!"}
	1806	ShowBigMessage $top $msg $errmsg OK "" $err
[321]	1807	}
[92]	1808	}
[254]	1809
[447]	1810	#---------------------------------------------------------------------------
	1811	# commands to modify a group of selected atoms
	1812	#---------------------------------------------------------------------------
[254]	1813
	1814	# make the dialog to choose an action
	1815	proc MakeXformAtomsBox {phase} {
	1816	global expgui expmap
	1817	set numberList {}
	1818	set p $expgui(curPhase)
	1819	foreach AtomIndex $expgui(selectedatomlist) {
	1820	# get atom number & phase
	1821	set tuple [lindex $expmap(atomlistboxcontents) $AtomIndex]
	1822	lappend numberList [lindex $tuple 0]
	1823	}
	1824	if {$numberList == ""} return
	1825	if {[llength $numberList] > 1} {
	1826	set suffix s
	1827	set suffixy "ies"
	1828	} else {
	1829	set suffix ""
	1830	set suffixy "y"
	1831	}
	1832	set w .global
	1833	catch {destroy $w}
	1834	toplevel $w
	1835	wm title $w "Edit Atomic Parameter -- phase #$phase"
[321]	1836	bind $w <Key-F1> "MakeWWWHelp expgui2.html xform"
[254]	1837	# this needs to track by phase
	1838	grid [label $w.0 \
	1839	-text "Modifying atom${suffix} [CompressList $numberList] Phase $phase" \
	1840	-bg yellow -anchor center] -row 0 -column 0 -columnspan 10 \
	1841	-sticky nsew
	1842	grid rowconfigure $w 0 -pad 5
	1843	grid rowconfigure $w 1 -minsize 2
	1844
	1845	grid [TitleFrame $w.1 -bd 6 -relief groove -text "Modify coordinates"] \
	1846	-row 2 -column 0 -columnspan 10 -sticky news
	1847	set w1 [$w.1 getframe]
	1848	set row 0
	1849	foreach v {x y z} {
	1850	incr row
	1851	set col -1
	1852	grid [label $w1.l$v -text "new $v = "] -column [incr col] -row $row
	1853	foreach o {x y z} {
	1854	grid [entry $w1.e${v}${o} -width 6] -column [incr col] -row $row
	1855	$w1.e${v}${o} delete 0 end
	1856	if {$v == $o} {
	1857	$w1.e${v}${o} insert end "1.0"
	1858	} else {
	1859	$w1.e${v}${o} insert end "0."
	1860	}
	1861	grid [label $w1.p${v}${o} -text " $o + "] \
	1862	-column [incr col] -row $row
	1863	}
	1864	grid [entry $w1.e${v} -width 6] -column [incr col] -row $row
	1865	$w1.e${v} delete 0 end
	1866	$w1.e${v} insert end "0."
	1867	}
	1868	grid [button $w1.do -text "Transform Coordinates" \
	1869	-command "XformAtomsCoord $phase [list $numberList] $w1" \
	1870	] -row [incr row] -column 0 -columnspan 10
	1871
[847]	1872	set shift [GetOrigin1Shift $phase]
	1873	grid [button $w1.d1 -text "Xform Origin 1 to Origin 2" \
	1874	-command "XformAtoms2Origin2 $phase [list $numberList] $w1 [list $shift]" \
[865]	1875	] -row [incr row] -column 3 -columnspan 10 -sticky e
[847]	1876	if {$shift == ""} {$w1.d1 config -state disabled}
	1877
[865]	1878	grid [button $w1.d4 -text "Reset Multiplicities" \
	1879	-command "ResetMultiplicities $phase $w" \
	1880	] -row $row -column 0 -columnspan 3 -sticky w
[847]	1881
[865]	1882
[254]	1883	grid rowconfigure $w 3 -minsize 5
	1884	grid [TitleFrame $w.4 -bd 6 -relief groove -text "Modify occupanc${suffixy}"] \
	1885	-row 4 -column 0 -columnspan 10 -sticky news
	1886	set w2 [$w.4 getframe]
	1887	grid [label $w2.1 -text "Occupancy: "] -row 1 -column 0
	1888	grid [entry $w2.e -width 10] -column 1 -row 1
	1889	$w2.e delete 0 end
	1890	$w2.e insert end 1.0
	1891	grid columnconfigure $w2 2 -weight 1
	1892	grid [button $w2.do -text "Set Occupanc${suffixy}" \
	1893	-command "XformAtomsOcc $phase [list $numberList] $w2" \
	1894	] -row 2 -column 0 -columnspan 10
	1895
	1896	grid rowconfigure $w 5 -minsize 5
	1897	grid [TitleFrame $w.6 -bd 6 -relief groove \
	1898	-text "Modify Displacement Parameter$suffix"] \
	1899	-row 6 -column 0 -columnspan 10 -sticky news
	1900	set w2 [$w.6 getframe]
	1901	grid [entry $w2.e -width 10] -column 1 -row 1
	1902	$w2.e delete 0 end
	1903	$w2.e insert end 0.025
	1904	grid columnconfigure $w2 2 -weight 1
	1905	grid [button $w2.do -text "Set U" \
	1906	-command "XformAtomsU $phase [list $numberList] $w2" \
	1907	] -row 2 -column 0 -columnspan 10
	1908	grid [frame $w2.f] -row 3 -column 0 -columnspan 10
	1909
[536]	1910	if {[lindex $expmap(phasetype) [expr {$p - 1}]] != 4} {
	1911	grid [label $w2.1 -text "Uiso or Uequiv: "] -row 1 -column 0
	1912	grid [button $w2.f.iso -text "Set Isotropic" \
	1913	-command "XformAtomsU $phase [list $numberList] iso" \
	1914	] -row 0 -column 0
	1915	grid [button $w2.f.aniso -text "Set Anisotropic" \
	1916	-command "XformAtomsU $phase [list $numberList] aniso" \
	1917	] -row 0 -column 1
	1918	} else {
	1919	grid [label $w2.1 -text "Uiso: "] -row 1 -column 0
	1920	}
	1921
[865]	1922	grid rowconfigure $w 7 -minsize 5
[536]	1923	if {[lindex $expmap(phasetype) [expr {$p - 1}]] != 4} {
	1924	grid [TitleFrame $w.8 -bd 6 -relief groove \
	1925	-text "Erase Atom$suffix"] \
	1926	-row 8 -column 0 -columnspan 10 -sticky news
	1927	set w2 [$w.8 getframe]
	1928	grid [button $w2.do -text "Erase Atom${suffix}" \
	1929	-command "EraseAtoms $phase [list $numberList] $w" \
	1930	] -row 2 -column 0 -columnspan 10
	1931	}
[254]	1932
[865]	1933	grid rowconfigure $w 11 -minsize 5
	1934	grid [frame $w.b] -row 12 -column 0 -columnspan 10 -sticky ew
[321]	1935	pack [button $w.b.3 -text Close -command "destroy $w"] -side left \
	1936	-padx 5 -pady 5
	1937	pack [button $w.b.help -text Help -bg yellow \
	1938	-command "MakeWWWHelp expgui2.html xform"] -side right \
	1939	-padx 5 -pady 5
[254]	1940	bind $w <Return> "destroy $w"
	1941
	1942	# force the window to stay on top
	1943	putontop $w
	1944	focus $w.b.3
	1945	tkwait window $w
	1946	afterputontop
	1947	# if there are selected atoms, reset their display
	1948	if {[llength $expgui(selectedatomlist)] != 0} editRecord
	1949	}
	1950
	1951	# transform the coordinates
	1952	proc XformAtomsCoord {phase numberList w1} {
[536]	1953	global expgui expmap
	1954	if {[lindex $expmap(phasetype) [expr {$phase - 1}]] == 4} {
	1955	set cmd mmatominfo
	1956	} else {
	1957	set cmd atominfo
	1958	}
[254]	1959	# get the matrix
	1960	foreach v {x y z} {
	1961	foreach o {x y z} {
	1962	set matrix(${v}${o}) [$w1.e${v}${o} get]
	1963	}
	1964	set matrix(${v}) [$w1.e${v} get]
	1965	}
	1966	foreach atom $numberList {
	1967	foreach v {x y z} {
[536]	1968	set $v [$cmd $phase $atom $v]
[254]	1969	}
	1970	foreach v {x y z} {
	1971	set new$v $matrix(${v})
	1972	foreach o {x y z} {
	1973	set new$v [expr [set new$v] + $matrix(${v}${o})*[set $o]]
	1974	}
[536]	1975	$cmd $phase $atom $v set [set new$v]
[905]	1976	RecordMacroEntry "$cmd $phase $atom $v set [set new$v]" 0
[254]	1977	}
	1978	incr expgui(changed)
	1979	}
[905]	1980	RecordMacroEntry "incr expgui(changed)" 0
[865]	1981	# update multiplicities for the phase
	1982	set parent [winfo toplevel $w1]
	1983	ResetMultiplicities $phase $parent
	1984	SelectOnePhase $phase
	1985	MyMessageBox -parent $parent -type OK -default ok -title "Transform applied" \
	1986	-message "The coordinates of atoms [CompressList $numberList] have been transformed"
	1987	# UpdateAtomLine $numberList $phase
	1988	destroy $parent
[254]	1989	}
	1990
	1991	# set the occupancies to a single value
	1992	proc XformAtomsOcc {phase numberList w2} {
[536]	1993	global expgui expmap
	1994	if {[lindex $expmap(phasetype) [expr {$phase - 1}]] == 4} {
	1995	set cmd mmatominfo
	1996	} else {
	1997	set cmd atominfo
	1998	}
[254]	1999	# get the value
	2000	set val [$w2.e get]
	2001	foreach atom $numberList {
[536]	2002	$cmd $phase $atom frac set $val
[905]	2003	RecordMacroEntry "$cmd $phase $atom frac set $val" 0
[254]	2004	incr expgui(changed)
	2005	}
[905]	2006	RecordMacroEntry "incr expgui(changed)" 0
[536]	2007	UpdateAtomLine $numberList $phase
[254]	2008	}
	2009
	2010	# transform Uiso or Uij; if anisotropic set Uequiv to Uij
	2011	proc XformAtomsU {phase numberList w2} {
	2012	global expgui
[905]	2013	set istart $expgui(changed)
[254]	2014	if {$w2 == "iso"} {
	2015	foreach atom $numberList {
	2016	if {[atominfo $phase $atom temptype] != "I"} {
	2017	atominfo $phase $atom temptype set I
[905]	2018	RecordMacroEntry "atominfo $phase $atom temptype set I" 0
[487]	2019	incr expgui(changed)
[254]	2020	}
	2021	}
	2022	} elseif {$w2 == "aniso"} {
	2023	foreach atom $numberList {
	2024	if {[atominfo $phase $atom temptype] == "I"} {
	2025	atominfo $phase $atom temptype set A
[905]	2026	RecordMacroEntry "atominfo $phase $atom temptype set A" 0
[487]	2027	incr expgui(changed)
[254]	2028	}
	2029	}
	2030	} else {
	2031	# get the value
	2032	set val [$w2.e get]
	2033	foreach atom $numberList {
[536]	2034	global expmap
	2035	if {[lindex $expmap(phasetype) [expr {$phase - 1}]] == 4} {
	2036	mmatominfo $phase $atom Uiso set $val
[905]	2037	RecordMacroEntry "mmatominfo $phase $atom Uiso set $val" 0
[536]	2038	} elseif {[atominfo $phase $atom temptype] == "I"} {
[254]	2039	atominfo $phase $atom Uiso set $val
[905]	2040	RecordMacroEntry "atominfo $phase $atom Uiso set $val" 0
[254]	2041	} else {
[905]	2042	foreach var {U11 U22 U33} {
	2043	atominfo $phase $atom $var set $val
	2044	RecordMacroEntry "atominfo $phase $atom $var set $val" 0
	2045	}
	2046	foreach var {U12 U13 U23} {
	2047	atominfo $phase $atom $var set 0.0
	2048	RecordMacroEntry "atominfo $phase $atom $var set 0.0" 0
	2049	}
[254]	2050	}
	2051	incr expgui(changed)
	2052	}
	2053	}
[905]	2054	if {$istart != $expgui(changed)} {RecordMacroEntry "incr expgui(changed)" 0}
[536]	2055	UpdateAtomLine $numberList $phase
[254]	2056	}
	2057
	2058	# confirm and erase atoms
	2059	proc EraseAtoms {phase numberList w2} {
	2060	global expgui
	2061	if {[llength $numberList] <= 0} return
	2062	# make a list of atoms
	2063	foreach atom $numberList {
	2064	append atomlist "\n\t$atom [atominfo $phase $atom label]"
	2065	}
	2066	set msg "OK to remove the following [llength $numberList] atoms from phase $phase:$atomlist"
	2067	set val [MyMessageBox -parent $w2 -type okcancel -icon warning \
	2068	-default cancel -title "Confirm Erase" -message $msg]
	2069	if {$val == "ok"} {
	2070	foreach atom $numberList {
	2071	EraseAtom $atom $phase
[905]	2072	RecordMacroEntry "EraseAtom $atom $phase" 0
[254]	2073	incr expgui(changed)
	2074	}
[905]	2075	RecordMacroEntry "incr expgui(changed)" 0
[254]	2076	mapexp
[905]	2077	RecordMacroEntry "mapexp" 0
[536]	2078	DisplayAllAtoms $phase
[254]	2079	destroy $w2
	2080	}
	2081	}
	2082
[447]	2083	#----------- more Add Phase routines (import) -------------------------------
[268]	2084	proc ImportPhase {format np} {
	2085	global expgui
[905]	2086	if {[llength $expgui(extensions_$format)] == 1} {
[920]	2087	lappend typelist [list $format $expgui(extensions_$format)]
[905]	2088	} else {
	2089	foreach item $expgui(extensions_$format) {
	2090	lappend typelist [list "All $format" $item]
	2091	lappend typelist [list "$format $item" $item]
	2092	}
[268]	2093	}
	2094	lappend typelist [list "All files" *]
	2095	set file [tk_getOpenFile -parent $np -filetypes $typelist]
	2096	if {![file exists $file]} return
	2097	# read in the file
[991]	2098	set expgui(addPhaseCellType) Any
[268]	2099	set input [$expgui(proc_$format) $file]
	2100	catch {
	2101	$np.bf.b1 config -text "Continue" -command "addphase $np; AddAtomsList"
	2102	bind $np <Return> "addphase $np; AddAtomsList"
	2103	}
	2104	catch {
	2105	$np.t1 delete 0 end
	2106	$np.t1 insert end "from $file"
	2107	}
	2108	$np.t2 delete 0 end
	2109	$np.t2 insert end [lindex $input 0]
	2110	foreach i {.e1a .e1b .e1c .e2a .e2b .e2g} val [lindex $input 1] {
	2111	$np.f$i delete 0 end
	2112	$np.f$i insert end $val
	2113	}
	2114	set expgui(coordList) [lindex $input 2]
[284]	2115	set msg [lindex $input 3]
	2116	if {$msg != ""} {
[378]	2117	catch {destroy $np.msg}
	2118	grid [label $np.msg -text $msg -fg red -anchor center -bd 4 -relief raised] \
	2119	-column 0 -columnspan 99 -row 20 -sticky ew
[284]	2120	}
[268]	2121	}
	2122
[379]	2123	proc ImportAtoms {format top phase} {
[268]	2124	global expgui
[905]	2125	if {[llength $expgui(extensions_$format)] == 1} {
[921]	2126	lappend typelist [list $format $expgui(extensions_$format)]
[905]	2127	} else {
	2128	foreach item $expgui(extensions_$format) {
	2129	lappend typelist [list "All $format" $item]
	2130	lappend typelist [list "$format $item" $item]
	2131	}
[268]	2132	}
	2133	lappend typelist [list "All files" *]
	2134	set file [tk_getOpenFile -parent $top -filetypes $typelist]
	2135	if {![file exists $file]} return
[536]	2136	# disable during read
	2137	catch {
	2138	foreach b "$top.b1 $top.b2 $top.fr.b3" {
	2139	$b config -state disabled
	2140	}
	2141	}
[268]	2142	# read in the file
	2143	set input [$expgui(proc_$format) $file]
	2144	# add atoms to table
	2145	foreach item [lindex $input 2] {
	2146	set row [MakeAddAtomsRow $top]
	2147	set np $top.canvas.fr
	2148	foreach val $item w {n x y z t o u} {
	2149	if {$val != ""} {
	2150	$np.e${row}$w delete 0 end
	2151	$np.e${row}$w insert end $val
	2152	}
	2153	}
	2154	}
[379]	2155	# sort the atoms by number, so that empty entries are at the bottom
	2156	sortAddAtoms $phase $top number
[536]	2157	# reenable
	2158	catch {
	2159	foreach b "$top.b1 $top.b2 $top.fr.b3" {
	2160	$b config -state normal
	2161	}
	2162	}
[268]	2163	}
	2164
	2165	proc AddAtomsList {} {
	2166	global expgui expmap
[378]	2167	# skip if we aborted out of addphase
	2168	if {$expgui(oldphaselist) == -1} return
[268]	2169	# find the new phase
	2170	set phase {}
	2171	foreach p $expmap(phaselist) {
	2172	if {[lsearch $expgui(oldphaselist) $p] == -1} {
	2173	set phase $p
	2174	break
	2175	}
	2176	}
	2177	if {$phase == ""} return
	2178	MakeAddAtomsBox $phase $expgui(coordList)
	2179	}
	2180
	2181	# get the input formats by sourcing files named import_*.tcl
	2182	proc GetImportFormats {} {
	2183	global expgui tcl_platform
	2184	# only needs to be done once
	2185	if [catch {set expgui(importFormatList)}] {
	2186	set filelist [glob -nocomplain [file join $expgui(scriptdir) import_*.tcl]]
	2187	foreach file $filelist {
[641]	2188	set description ""
[268]	2189	source $file
[641]	2190	if {$description != ""} {
	2191	lappend expgui(importFormatList) $description
	2192	if {$tcl_platform(platform) == "unix"} {
	2193	set extensions "[string tolower $extensions] [string toupper $extensions]"
	2194	}
	2195	set expgui(extensions_$description) $extensions
	2196	set expgui(proc_$description) $procname
[268]	2197	}
	2198	}
	2199	}
	2200	}
	2201
	2202	proc MakeReplacePhaseBox {} {
	2203	global expmap expgui tcl_platform
	2204
	2205	set expgui(coordList) {}
	2206	# ignore the command if no phase is selected
	2207	foreach p {1 2 3 4 5 6 7 8 9} {
	2208	if {[lsearch $expmap(phaselist) $expgui(curPhase)] == -1} {
	2209	return
	2210	}
	2211	}
	2212
	2213	set top .newphase
	2214	catch {destroy $top}
	2215	toplevel $top
[321]	2216	bind $top <Key-F1> "MakeWWWHelp expgui2.html replacephase"
[268]	2217
	2218	grid [label $top.l1 -text "Replacing phase #$expgui(curPhase)" \
	2219	-bg yellow -anchor center] -column 0 -columnspan 8 -row 0 -sticky ew
	2220	grid [label $top.l3a -text "Current Space Group: "] \
	2221	-column 0 -row 2 -columnspan 2 -sticky e
	2222	grid [label $top.l3b -text [phaseinfo $expgui(curPhase) spacegroup]\
	2223	-bd 4 -relief groove] \
	2224	-column 2 -row 2 -sticky ew
	2225	grid [label $top.l4 -text "New Space Group: "] \
	2226	-column 0 -row 3 -columnspan 2 -sticky e
	2227	grid [entry $top.t2 -width 12] -column 2 -row 3 -sticky w
[977]	2228	grid [radiobutton $top.r1 -text "Keep atoms in phase"\
[268]	2229	-variable expgui(DeleteAllAtoms) -value 0] \
	2230	-column 1 -row 4 -columnspan 8 -sticky w
	2231	grid [radiobutton $top.r2 -text "Delete current atoms" \
	2232	-variable expgui(DeleteAllAtoms) -value 1] \
	2233	-column 1 -row 5 -columnspan 8 -sticky w
	2234
	2235	grid [frame $top.f -bd 4 -relief groove] \
	2236	-column 3 -row 2 -columnspan 3 -rowspan 4
	2237	set col -1
	2238	foreach i {a b c} {
	2239	grid [label $top.f.l1$i -text " $i "] -column [incr col] -row 1
	2240	grid [entry $top.f.e1$i -width 12] -column [incr col] -row 1
	2241	$top.f.e1$i delete 0 end
	2242	$top.f.e1$i insert 0 [phaseinfo $expgui(curPhase) $i]
	2243	}
	2244	set col -1
	2245	foreach i {a b g} var {alpha beta gamma} {
[413]	2246	grid [label $top.f.l2$i -text $i] -column [incr col] -row 2
	2247	set font [$top.f.l2$i cget -font]
	2248	$top.f.l2$i config -font "Symbol [lrange $font 1 end]"
[268]	2249	grid [entry $top.f.e2$i -width 12] -column [incr col] -row 2
	2250	$top.f.e2$i delete 0 end
	2251	$top.f.e2$i insert 0 [phaseinfo $expgui(curPhase) $var]
	2252	}
	2253
	2254	grid [button $top.b1 -text Continue \
	2255	-command "replacephase1 $top $expgui(curPhase)"] \
	2256	-column 0 -row 6 -sticky w
	2257	bind $top <Return> "replacephase1 $top $expgui(curPhase)"
	2258	grid [button $top.b2 -text Cancel \
	2259	-command "destroy $top"] -column 1 -row 6 -sticky w
[321]	2260	grid [button $top.help -text Help -bg yellow \
	2261	-command "MakeWWWHelp expgui2.html replacephase"] \
	2262	-column 2 -row 6
[268]	2263
	2264	# get the input formats if not already defined
	2265	GetImportFormats
	2266	if {[llength $expgui(importFormatList)] > 0} {
	2267	grid [frame $top.fr -bd 4 -relief groove] \
	2268	-column 2 -row 6 -columnspan 8 -sticky e
	2269	grid [button $top.fr.b3 -text "Import phase from: " \
	2270	-command "ImportPhase \$expgui(importFormat) $top"] \
	2271	-column 0 -row 0 -sticky e
[553]	2272	set menu [eval tk_optionMenu $top.fr.b4 expgui(importFormat) \
	2273	$expgui(importFormatList)]
	2274	for {set i 0} {$i <= [$menu index end]} {incr i} {
[754]	2275	$menu entryconfig $i -command "ImportPhase \$expgui(importFormat) $top"
[553]	2276	}
[268]	2277	grid $top.fr.b4 -column 1 -row 0 -sticky w
	2278	grid rowconfig $top.fr 0 -pad 10
	2279	grid columnconfig $top.fr 0 -pad 10
	2280	grid columnconfig $top.fr 1 -pad 10
[284]	2281	# grid columnconfig $top 4 -weight 1
	2282	grid columnconfig $top 2 -weight 1
[268]	2283	}
	2284
	2285	wm title $top "Replace phase $expgui(curPhase)"
	2286
[326]	2287	# set grab, etc.
[268]	2288	putontop $top
	2289
	2290	tkwait window $top
	2291
[326]	2292	# fix grab...
[268]	2293	afterputontop
	2294	}
	2295
	2296	proc replacephase1 {top phase} {
	2297	# validate cell & space group & save to pass
	2298	global expgui expmap
	2299	set expgui(SetAddAtomsScroll) 0
	2300	# validate the input
	2301	set err {}
	2302	set spg [$top.t2 get]
	2303	if {[string trim $spg] == ""} {
	2304	append err " Space group cannot be blank\n"
	2305	}
	2306	set cell {}
	2307	foreach i {a b c a b g} lbl {a b c alpha beta gamma} n {1 1 1 2 2 2} {
	2308	set $lbl [$top.f.e${n}$i get]
	2309	if {[string trim [set $lbl]] == ""} {
	2310	append err " $lbl cannot be blank\n"
	2311	} elseif {[catch {expr [set $lbl]}]} {
	2312	append err " [set $lbl] is not valid for $lbl\n"
	2313	}
	2314	lappend cell [set $lbl]
	2315	}
	2316
	2317	if {$err != ""} {
[383]	2318	MyMessageBox -parent $top -title "Replace Phase Error" -icon warning \
	2319	-message "The following error(s) were found in your input:\n$err"
[268]	2320	return
	2321	}
	2322
	2323	# check the space group
	2324	set fp [open spg.in w]
	2325	puts $fp "N"
	2326	puts $fp "N"
	2327	puts $fp $spg
	2328	puts $fp "Q"
	2329	close $fp
	2330	global tcl_platform
	2331	catch {
	2332	if {$tcl_platform(platform) == "windows"} {
	2333	exec [file join $expgui(gsasexe) spcgroup.exe] < spg.in >& spg.out
	2334	} else {
	2335	exec [file join $expgui(gsasexe) spcgroup] < spg.in >& spg.out
	2336	}
	2337	}
	2338	set fp [open spg.out r]
	2339	set out [read $fp]
	2340	close $fp
	2341	# attempt to parse out the output (fix up if parse did not work)
	2342	if {[regexp "space group symbol.>(.)Enter a new space group symbol" \
	2343	$out a b ] != 1} {set b $out}
	2344	if {[string first Error $b] != -1} {
	2345	# got an error, show it
	2346	ShowBigMessage \
	2347	$top.error \
	2348	"Error processing space group\nReview error message below" \
[447]	2349	$b OK "" 1
[268]	2350	return
	2351	} else {
	2352	# show the result and confirm
	2353	set opt [ShowBigMessage \
	2354	$top.check \
	2355	"Check the symmetry operators in the output below" \
	2356	$b \
	2357	{Continue Redo} ]
	2358	if {$opt > 1} return
	2359	}
	2360	file delete spg.in spg.out
	2361	# draw coordinates box
	2362	eval destroy [winfo children $top]
	2363	grid [label $top.l1 -relief groove -bd 4 -anchor center\
	2364	-text "Atom list for phase #$phase"] \
	2365	-column 0 -row 0 \
	2366	-sticky we -columnspan 10
	2367	grid [canvas $top.canvas \
	2368	-scrollregion {0 0 5000 500} -width 0 -height 250 \
	2369	-yscrollcommand "$top.scroll set"] \
	2370	-column 0 -row 2 -columnspan 4 -sticky nsew
	2371	grid columnconfigure $top 3 -weight 1
	2372	grid rowconfigure $top 2 -weight 1
	2373	grid rowconfigure $top 1 -pad 5
	2374	scrollbar $top.scroll \
	2375	-command "$top.canvas yview"
	2376	frame $top.canvas.fr
	2377	$top.canvas create window 0 0 -anchor nw -window $top.canvas.fr
	2378
	2379	set np $top.canvas.fr
	2380	set row 0
	2381	set col 0
[379]	2382	grid [label $np.l_${row}0 -text " # "] -column $col -row $row
	2383	foreach i {Atom\ntype Name x y z Occ Uiso} \
	2384	var {type name x y z occ uiso} {
	2385	grid [button $np.l_${row}$i -text $i -padx 0 -pady 0 \
	2386	-command "sortAddAtoms $phase $top $var"] \
	2387	-column [incr col] -row $row -sticky nsew
[268]	2388	}
[379]	2389	grid [label $np.l_${row}Use -text Use\nFlag] -column [incr col] -row $row
[268]	2390
	2391	# add the old atoms, if appropriate
	2392	if {!$expgui(DeleteAllAtoms)} {
	2393	# loop over all atoms
	2394	foreach atom $expmap(atomlist_$phase) {
	2395	set row [MakeAddAtomsRow $top]
	2396	# add all atoms in the current phase to the list
	2397	foreach w {n x y z t o} var {label x y z type frac} {
	2398	$np.e${row}$w delete 0 end
	2399	$np.e${row}$w insert end [atominfo $phase $atom $var]
	2400	}
	2401	$np.e${row}u delete 0 end
	2402	if {[atominfo $phase $atom temptype] == "I"} {
	2403	$np.e${row}u insert end [atominfo $phase $atom Uiso]
	2404	} else {
	2405	$np.e${row}u insert end [expr ( \
	2406	[atominfo $phase $atom U11] + \
	2407	[atominfo $phase $atom U22] + \
	2408	[atominfo $phase $atom U33]) / 3.]
	2409	}
	2410	}
	2411	}
	2412
	2413	# add coordinates that have been read in, if any
	2414	foreach item $expgui(coordList) {
	2415	set row [MakeAddAtomsRow $top]
	2416	foreach val $item w {n x y z t o u} {
	2417	if {$val != ""} {
	2418	$np.e${row}$w delete 0 end
	2419	$np.e${row}$w insert end $val
	2420	}
	2421	}
	2422	}
	2423	# a blank spot in the table
	2424	MakeAddAtomsRow $top
	2425
	2426	bind $top <Configure> "SetAddAtomsScroll $top"
	2427	grid rowconfigure $top 3 -min 10
	2428	grid [button $top.b1 -text "Continue"\
	2429	-command "replacephase2 $phase $top [list $spg] [list $cell]"] \
	2430	-column 0 -row 5 -sticky w
	2431	bind $top <Return> "replacephase2 $phase $top [list $spg] [list $cell]"
	2432	grid [button $top.b2 -text Cancel \
	2433	-command "destroy $top"] -column 1 -row 5 -sticky w
	2434	if {[llength $expgui(importFormatList)] > 0} {
	2435	grid [frame $top.fr -bd 4 -relief groove] \
	2436	-column 3 -row 5 -columnspan 2 -sticky e
	2437	grid [button $top.fr.b3 -text "Import atoms from: " \
[379]	2438	-command "ImportAtoms \$expgui(importFormat) $top $phase"] \
[268]	2439	-column 0 -row 0 -sticky e
[553]	2440	set menu [eval tk_optionMenu $top.fr.b4 expgui(importFormat) \
	2441	$expgui(importFormatList)]
	2442	for {set i 0} {$i <= [$menu index end]} {incr i} {
	2443	$menu entryconfig $i -command "ImportAtoms \$expgui(importFormat) $top $phase"
	2444	}
[268]	2445	grid $top.fr.b4 -column 1 -row 0 -sticky w
	2446	grid rowconfig $top.fr 0 -pad 10
	2447	grid columnconfig $top.fr 0 -pad 10
	2448	grid columnconfig $top.fr 1 -pad 10
	2449	}
	2450
	2451	grid [button $top.b3 -text "More atom boxes" \
	2452	-command "MakeAddAtomsRow $top"] -column 3 \
	2453	-columnspan 2 -row 4 -sticky e
	2454
	2455	wm title $top "Replacing phase: Enter atoms"
	2456	SetAddAtomsScroll $top
	2457
[326]	2458	# fix grab for old window
[268]	2459	afterputontop
[326]	2460	# set grab, etc.
[268]	2461	putontop $top
	2462	}
	2463
	2464	proc replacephase2 {phase top spg cell} {
[905]	2465	global expgui expmap
[268]	2466	# validate coordinates
	2467	set np $top.canvas.fr
[536]	2468	# validate the atoms info
	2469	set atomlist [ValidateAtomsBox $top $np]
[553]	2470	if {$atomlist == ""} return
[268]	2471
	2472	pleasewait "updating phase"
[977]	2473	set errmsg [replacephase3 $phase $spg $cell $atomlist]
[268]	2474
[447]	2475	set err 0
[536]	2476	if {[llength $atomlist] != [llength $expmap(atomlist_$phase))]} {
[447]	2477	set err 1
	2478	}
[268]	2479	if {$errmsg != ""} {
[447]	2480	set err 1
[268]	2481	}
	2482	donewait
[447]	2483	if {$expgui(showexptool) \|\| $err} {
	2484	set msg "Please review the result from adding the atom(s)"
	2485	if {$err} {append msg "\nIt appears an error occurred!"}
	2486	ShowBigMessage $top $msg $errmsg OK "" $err
[321]	2487	}
[668]	2488	# set the powpref warning (2 = required)
	2489	set expgui(needpowpref) 2
	2490	set msg "A phase was replaced"
	2491	if {[string first $msg $expgui(needpowpref_why)] == -1} {
	2492	append expgui(needpowpref_why) "\t$msg\n"
	2493	}
[268]	2494	destroy $top
	2495	}
	2496
[905]	2497
[921]	2498	proc replacephase3 {phase spg cell atomlist} {
[905]	2499	global expgui expmap
	2500	# replace spacegroup and cell
[977]	2501	if $::expgui(debug) {puts "phaseinfo $phase spacegroup set $spg"}
[905]	2502	phaseinfo $phase spacegroup set $spg
	2503	RecordMacroEntry "phaseinfo $phase spacegroup set [list $spg]" 0
	2504	foreach val $cell var {a b c alpha beta gamma} {
	2505	phaseinfo $phase $var set $val
	2506	RecordMacroEntry "phaseinfo $phase $var set $val" 0
	2507	}
	2508	incr expgui(changed)
	2509	# delete all atoms
	2510	foreach i $expmap(atomlist_$phase) {
	2511	EraseAtom $i $phase
	2512	RecordMacroEntry "EraseAtom $i $phase" 0
	2513	incr expgui(changed)
	2514	}
	2515	RecordMacroEntry "incr expgui(changed)" 0
	2516	# write new atoms from table as input to exptool
	2517	set errmsg [runAddAtoms $phase $atomlist]
	2518	RecordMacroEntry "runAddAtoms $phase [list $atomlist]" 0
[977]	2519	return $errmsg
[905]	2520	}
	2521
[379]	2522	proc sortAddAtoms {phase top sortvar} {
	2523	global expgui
	2524	set np $top.canvas.fr
	2525	set validlist {}
	2526	set invalidlist {}
	2527	set row 0
	2528	while {![catch {grid info $np.e[incr row]t}]} {
	2529	set valid 1
	2530	set line $row
	2531	if !{$expgui(UseAtom$row)} {set valid 0}
	2532	lappend line $expgui(UseAtom$row)
	2533	if {[set type [string trim [$np.e${row}t get]]] == ""} {set valid 0}
	2534	lappend line [string trim [$np.e${row}t get]]
	2535	lappend line [string trim [$np.e${row}n get]]
	2536	foreach i {x y z o u} {
	2537	set tmp [string trim [$np.e${row}$i get]]
	2538	lappend line $tmp
	2539	if {$tmp == "" \|\| [catch {expr $tmp}]} {set valid 0}
	2540	}
	2541	if {$valid} {
	2542	lappend validlist $line
	2543	} else {
	2544	lappend invalidlist $line
	2545	}
	2546	}
	2547	switch $sortvar {
	2548	type {set sortlist [lsort -index 2 -dictionary $validlist]}
	2549	name {set sortlist [lsort -index 3 -dictionary $validlist]}
	2550	x {set sortlist [lsort -index 4 -real $validlist]}
	2551	y {set sortlist [lsort -index 5 -real $validlist]}
	2552	z {set sortlist [lsort -index 6 -real $validlist]}
	2553	occ {set sortlist [lsort -index 7 -real $validlist]}
	2554	uiso {set sortlist [lsort -index 8 -real $validlist]}
	2555	default {set sortlist $validlist}
	2556	}
	2557
	2558	if {[llength $invalidlist] > 0} {append sortlist " $invalidlist"}
	2559	set row 0
	2560	foreach line $sortlist {
	2561	incr row
	2562	set expgui(UseAtom$row) [lindex $line 1]
	2563	foreach item [lrange $line 2 end] \
	2564	var {t n x y z o u} {
	2565	$np.e${row}$var delete 0 end
	2566	$np.e${row}$var insert end $item
	2567	}
	2568	}
	2569	}
[694]	2570
	2571	proc EditInstFile {"filename {}"} {
	2572	global expgui
	2573	# on the first call, load the commands
	2574	if {[catch {
	2575	if {[info procs instMakeWindow] == ""} {
	2576	source [file join $expgui(scriptdir) instedit.tcl]
	2577	}
	2578	} errmsg]} {
	2579	MyMessageBox -parent . -title "Load error" \
	2580	-message "Unexpected error while sourcing file instedit.tcl: $errmsg" \
	2581	-icon error
	2582	}
	2583	instMakeWindow $filename
	2584	}
	2585
[847]	2586	# load a list of Origin 1/2 space groups
	2587	proc GetOrigin12List {} {
	2588	# don't need to read the file twice
	2589	if {[array names ::Origin1list] != ""} return
	2590	set line {}
	2591	set fp1 [open [file join $::expgui(scriptdir) spacegrp.ref] r]
	2592	while {[lindex $line 1] != 230} {
	2593	if {[gets $fp1 line] < 0} break
	2594	}
	2595	while {[gets $fp1 line] >= 0} {
[853]	2596	set key [string tolower [lindex $line 8]]
[847]	2597	regsub -all " " $key "" key
	2598	regsub -- "-3" $key "3" key
	2599	if {$key != ""} {
[853]	2600	# puts "$key -- [lindex $line 1] [lindex $line 8] [lindex $line 9]"
[847]	2601	set ::Origin1list($key) [lindex $line 9]
	2602	}
	2603	}
	2604	close $fp1
	2605	}
	2606
	2607	# get the shift to be added to origin 1 coordinates to obtain origin 2 settings
	2608	proc GetOrigin1Shift {phase} {
	2609	GetOrigin12List
[853]	2610	set spg [string tolower [phaseinfo $phase spacegroup]]
[847]	2611	regsub -all " " $spg "" spg
	2612	regsub -- "-3" $spg "3" spg
	2613	if {[catch {set shift $::Origin1list($spg)}]} {
	2614	return ""
	2615	} else {
	2616	return $shift
	2617	}
	2618	}
	2619
[849]	2620	proc XformAtoms2Origin2 {phase numberList w1 shift} {
	2621	global expgui expmap
	2622	set parent [winfo toplevel $w1]
	2623	if {[llength $numberList] != [llength $expmap(atomlist_$phase)]} {
	2624	# not all atoms were selected in phase -- do a sanity check
	2625	set msg {You have selected only some atoms to be shifted. Do you want to shift all atoms or only the selected atoms?}
	2626	set val [MyMessageBox -parent $parent -icon warning \
	2627	-type "{Use all} {Use Selection}" -default "use all" \
	2628	-title "Shift all" -message $msg]
[853]	2629	# puts "$phase $numberList $w1 $shift"
[849]	2630	if {$val == "use all"} {set numberList $expmap(atomlist_$phase)}
	2631	}
	2632	if {[lindex $expmap(phasetype) [expr {$phase - 1}]] == 4} {
	2633	set cmd mmatominfo
	2634	} else {
	2635	set cmd atominfo
	2636	}
	2637	foreach atom $numberList {
	2638	foreach v {x y z} vs $shift {
	2639	set c [$cmd $phase $atom $v]
	2640	$cmd $phase $atom $v set [expr {$c + $vs}]
[905]	2641	RecordMacroEntry "$cmd $phase $atom $v set [expr {$c + $vs}]" 0
[849]	2642	}
	2643	incr expgui(changed)
	2644	}
	2645
[905]	2646	RecordMacroEntry "incr expgui(changed)" 0
[865]	2647	ResetMultiplicities $phase $parent
	2648	SelectOnePhase $phase
[849]	2649	MyMessageBox -parent $parent -type OK -default ok -title "Shift applied" \
[865]	2650	-message "A shift of \"$shift\" has been added to coordinates of atoms [CompressList $numberList]"
	2651	# UpdateAtomLine $numberList $phase
[849]	2652	destroy $parent
	2653	}
[865]	2654
	2655	# reset the site multiplicities using the EXPEDT program
	2656	proc ResetMultiplicities {phase parent} {
[905]	2657	global expgui
	2658	set errmsg [RunResetMultiplicities $phase]
	2659	RecordMacroEntry "RunResetMultiplicities $phase" 0
	2660
	2661	if {$expgui(showexptool) \|\| $errmsg != ""} {
	2662	if {$errmsg != ""} {
	2663	set err 1
	2664	append errmsg "\n" $expgui(exptoolout)
	2665	} else {
	2666	set err 0
	2667	set errmsg $expgui(exptoolout)
	2668	}
	2669	set msg "Please review the result from listing the phase."
	2670	if {$errmsg != ""} {append msg "\nIt appears an error occurred!"}
	2671	ShowBigMessage $parent.msg $msg $errmsg OK "" $err
	2672	}
	2673	}
	2674	proc RunResetMultiplicities {phase} {
[865]	2675	global expgui tcl_platform
	2676	set input [open resetmult.inp w]
	2677	puts $input "Y"
	2678	puts $input "l a p $phase"
	2679	puts $input "l"
	2680	puts $input "x x x"
	2681	puts $input "x"
	2682	close $input
	2683	# Save the current exp file
	2684	savearchiveexp
	2685	# disable the file changed monitor
	2686	set expgui(expModifiedLast) 0
	2687	set expnam [file root [file tail $expgui(expfile)]]
	2688	set err [catch {
	2689	if {$tcl_platform(platform) == "windows"} {
	2690	exec [file join $expgui(gsasexe) expedt.exe] $expnam < resetmult.inp >& resetmult.out
	2691	} else {
	2692	exec [file join $expgui(gsasexe) expedt] $expnam < resetmult.inp >& resetmult.out
	2693	}
	2694	} errmsg]
	2695	loadexp $expgui(expfile)
[905]	2696	set fp [open resetmult.out r]
	2697	set out [read $fp]
	2698	close $fp
	2699	set expgui(exptoolout) $out
	2700	catch {file delete resetmult.inp resetmult.out}
	2701	if {$err} {
	2702	return $errmsg
	2703	} else {
	2704	return ""
[865]	2705	}
	2706	}
	2707
	2708	# default values
[458]	2709	set newhist(insttype) {}
[447]	2710	set newhist(dummy) 0
[668]	2711	set newhist(instfiletext) {}

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