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source: trunk/addcmds.tcl @ 931

Last change on this file since 931 was 931, checked in by toby, 11 years ago
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File size: 82.2 KB

Rev	Line
[92]	1	# $Id: addcmds.tcl 931 2009-12-05 01:39:46Z toby $
	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)
	697	}
	698	} else {
	699	set newhist(2tLimit) $newhist(tmax$num)
	700	}
[354]	701	set newhist(LimitMode) 1
[394]	702
[354]	703	}
	704
[92]	705	proc getinstfile {np} {
	706	global newhist tcl_platform
	707	if {$tcl_platform(platform) == "windows"} {
	708	set inp [
	709	tk_getOpenFile -parent $np -initialfile $newhist(instfile) -filetypes {
	710	{"Inst files" .INST} {"Inst files" .INS}
	711	{"Inst files" .PRM} {"All files" *}
	712	}
	713	]
	714	} else {
	715	set inp [
	716	tk_getOpenFile -parent $np -initialfile $newhist(instfile) -filetypes {
	717	{"Inst files" .INS} {"Inst files" .ins}
	718	{"Inst files" .PRM} {"Inst files" .prm}
	719	{"All files" *}
	720	}
	721	]
	722	}
[447]	723	set newhist(setnum) {}
[92]	724	validateinstfile $np $inp
	725	}
	726
	727	proc validateinstfile {np inp} {
[383]	728	global expgui newhist
[92]	729	if {$inp == ""} return
	730	if [catch {set in [open $inp r]}] {
[383]	731	MyMessageBox -parent $np -title "Open error" \
	732	-message "Unable to open file $inp" -icon error
[92]	733	return
	734	}
	735	set newhist(instbanks) {}
[354]	736	foreach child [winfo children $np.set] {destroy $child}
[92]	737	# is this a properly formatted file?
[383]	738	# -- are lines the correct length & terminated with a CR-LF?
	739	fconfigure $in -translation lf
[905]	740	while {[set len [gets $in line]] >= 0} {
[383]	741	if {$len != 81 \|\| [string range $line end end] != "\r"} {
	742	set ans [MyMessageBox -parent $np -title "Convert?" \
	743	-message "File $inp is not in the correct format for GSAS.\nOK to convert?" \
	744	-icon warning -type {OK Quit} -default OK]
	745	if {$ans == "ok"} {
	746	# convert and reopen the file
[92]	747	close $in
[383]	748	WinCvt $inp $np
[92]	749	set in [open $inp r]
[383]	750	fconfigure $in -translation lf
[92]	751	set line {}
	752	} else {
	753	return
	754	}
	755	}
[383]	756	# scan for the INS BANK line
	757	if {[string first "INS BANK" $line] == 0} {
	758	set newhist(instbanks) \
	759	[string trim [string range $line 12 end]]
[92]	760	}
[668]	761	# scan for the INS HTYPE line
[394]	762	if {[string first "INS HTYPE" $line] == 0} {
	763	if {[string index [lindex $line 2] 2] == "T"} {
	764	set newhist(insttype) TOF
	765	} elseif {[string index [lindex $line 2] 2] == "E"} {
	766	set newhist(insttype) ED
[668]	767	} elseif {[string index [lindex $line 2] 1] == "X"} {
	768	set newhist(insttype) "CW X"
[394]	769	} else {
[668]	770	set newhist(insttype) "CW N"
[394]	771	}
	772	}
[447]	773	# scan for the instrument constants
	774	if {[regexp {INS ([ 1-9][0-9]) ICONS(.*)} $line a b c]} {
	775	set b [string trim $b]
	776	set newhist(inst${b}ICONS) [string trim $c]
	777	}
	778	if {[regexp {INS ([ 1-9][0-9])I ITYP(.*)} $line a b c]} {
	779	set b [string trim $b]
	780	set newhist(inst${b}ITYP) [string trim $c]
	781	}
[668]	782	if {[regexp {INS ([ 1-9][0-9])BNKPAR(.*)} $line a b c]} {
	783	set b [string trim $b]
	784	set newhist(inst${b}Angle) [string trim [lindex $c 1]]
	785	}
[92]	786	}
	787	# were banks found?
	788	if {$newhist(instbanks) == ""} {
[383]	789	MyMessageBox -parent $np -title "Read error" -message \
	790	"File $inp has no \"INS BANK\" line.\nThis is not a valid GSAS Instrument Parameter file." \
	791	-icon warning
[92]	792	return
	793	}
[132]	794	# don't use a full path unless needed
	795	if {[pwd] == [file dirname $inp]} {
	796	set newhist(instfile) [file tail $inp]
	797	} else {
	798	set newhist(instfile) $inp
	799	}
[354]	800	set col -1
	801	set row 0
[92]	802	for {set i 1} {$i <= $newhist(instbanks)} {incr i} {
[354]	803	if {$col > 8} {
	804	set col -1
	805	incr row
	806	}
	807	grid [radiobutton $np.set.$i -text $i \
[447]	808	-command "PostDummyOpts $np; ValidateDummyHist $np" \
[354]	809	-variable newhist(setnum) -value $i] \
	810	-column [incr col] -row $row -sticky w
[132]	811	if {$newhist(instbanks) == 1} {set newhist(setnum) $i}
[92]	812	}
[447]	813	if {$newhist(dummy)} {PostDummyOpts $np; ValidateDummyHist $np}
[668]	814	LabelInstParm
[721]	815	SetMultipleAdd $np
[92]	816	}
	817
	818	proc addhist {np} {
[447]	819	global expgui newhist tcl_platform expmap
	820	if {$newhist(dummy)} {
	821	AddDummyHist $np
	822	return
	823	}
[92]	824	# validate the input
	825	set err {}
	826	if {[string trim $newhist(rawfile)] == ""} {
	827	append err " No data file specified\n"
	828	}
	829	if {[string trim $newhist(instfile)] == ""} {
	830	append err " No instrument parameter file specified\n"
	831	}
	832	if {[string trim $newhist(banknum)] == ""} {
	833	append err " Bank number must be specified\n"
	834	} elseif {[catch {expr $newhist(banknum)}]} {
	835	append err " Bank number is not valid\n"
	836	}
	837	if {[string trim $newhist(setnum)] == ""} {
	838	append err " Parameter set number must be specified\n"
	839	} elseif {[catch {expr $newhist(setnum)}]} {
	840	append err " Parameter set number is not valid\n"
	841	}
	842	if {[string trim $newhist(2tLimit)] == ""} {
	843	append err " 2Theta/d-space limit must be specified\n"
	844	} elseif {[catch {expr $newhist(2tLimit)}]} {
	845	append err " The 2Theta/d-space limit is not valid\n"
[668]	846	} elseif {$newhist(2tLimit) <= 0} {
	847	append err " The 2Theta/d-space limit is not valid\n"
[92]	848	}
	849	if {[string trim $newhist(LimitMode)] == ""} {
[668]	850	append err " Please choose between either a 2Theta, Q or d-space limit\n"
[92]	851	}
	852
	853	if {$err != ""} {
[321]	854	MyMessageBox -parent $np -title "Add Histogram Error" \
	855	-message "The following error(s) were found in your input:\n$err" \
	856	-icon error -type ok -default ok \
	857	-helplink "expgui3.html AddHistErr"
[92]	858	return
	859	}
	860
[905]	861	if {$newhist(LimitMode) == 1} {
	862	set mode "T"
	863	set value $newhist(2tLimit)
	864	} elseif {$newhist(LimitMode) == 2} {
	865	set mode "D"
	866	set Q 100
	867	catch {set Q [expr {4*acos(0)/$newhist(2tLimit)}]}
	868	set value $Q
	869	} else {
	870	set mode "D"
	871	set value $newhist(2tLimit)
	872	}
	873
[92]	874	# ok do it!
[905]	875	set errmsg [runAddHist $newhist(rawfile) $newhist(instfile) $newhist(banknum) $newhist(setnum) $mode $value]
	876	# save call to Macro file
	877	RecordMacroEntry "runAddHist [list $newhist(rawfile)] [list $newhist(instfile)] $newhist(banknum) $newhist(setnum) $mode $value" 0
	878
	879	destroy $np
	880	if {$expgui(showexptool) \|\| $errmsg != ""} {
	881	if {$errmsg != ""} {
[931]	882	set errcode 1
[905]	883	append errmsg "\n" $expgui(exptoolout)
[931]	884	set err "error"
[905]	885	} else {
[931]	886	set errcode 0
[905]	887	set errmsg $expgui(exptoolout)
	888	}
	889	set msg "Please review the result from adding the histogram"
	890	if {$errmsg != ""} {append msg "\nIt appears an error occurred!"}
[931]	891	ShowBigMessage $np $msg $errmsg OK "" $errcode
[905]	892	}
	893	# select the most recently added histogram
[931]	894	if {$err != ""} {
	895	# set the powpref warning (2 = required)
	896	set expgui(needpowpref) 2
	897	set msg "A histogram was added"
	898	if {[string first $msg $expgui(needpowpref_why)] == -1} {
	899	append expgui(needpowpref_why) "\t$msg\n"
	900	}
[905]	901	set i [llength $expmap(histlistboxcontents)]
	902	if {$i > 0} {
	903	incr i -1
	904	set expgui(curhist) $i
	905	sethistlist
	906	}
	907	}
	908	}
	909	proc runAddHist {rawfile instfile banknum setnum mode value} {
	910	global expgui expmap tcl_platform
[92]	911	set fp [open exptool.in w]
	912	puts $fp "H"
[232]	913	if {$tcl_platform(platform) == "windows"} {
[905]	914	puts $fp [file attributes $rawfile -shortname]
	915	puts $fp [file attributes $instfile -shortname]
[232]	916	} else {
[905]	917	puts $fp $rawfile
	918	puts $fp $instfile
[232]	919	}
[905]	920	puts $fp $banknum
	921	puts $fp $setnum
	922	puts $fp $mode
	923	puts $fp "$value"
[92]	924	puts $fp "/"
	925	puts $fp "X"
	926	puts $fp "X"
	927	close $fp
	928	# Save the current exp file
	929	savearchiveexp
	930	# disable the file changed monitor
	931	set expgui(expModifiedLast) 0
	932	set expnam [file root [file tail $expgui(expfile)]]
[905]	933	set err [catch {
[92]	934	if {$tcl_platform(platform) == "windows"} {
	935	exec [file join $expgui(gsasexe) exptool.exe] $expnam \
	936	< exptool.in >& exptool.out
	937	} else {
	938	exec [file join $expgui(gsasexe) exptool] $expnam \
	939	< exptool.in >& exptool.out
	940	}
[905]	941	} errmsg]
[92]	942	# load the revised exp file
[447]	943	set oldpowderlist $expmap(powderlist)
[92]	944	loadexp $expgui(expfile)
[905]	945	if {[llength $oldpowderlist] == [llength $expmap(powderlist)]} {
	946	append errmsg "\nNo histogram added"
	947	set err 1
	948	}
[92]	949	set fp [open exptool.out r]
[905]	950	set expgui(exptoolout) [read $fp]
[92]	951	close $fp
[905]	952	catch {file delete exptool.in exptool.out}
	953	if {$err} {
	954	return $errmsg
[113]	955	} else {
[905]	956	return ""
[113]	957	}
[92]	958	}
	959
[668]	960	proc RunRawplot {parent} {
[232]	961	global newhist tcl_platform
[668]	962	set f1 $newhist(rawfile)
	963	set f2 $newhist(instfile)
[232]	964	# for Windows put a message on top, in case file names must be shortened
	965	if {$tcl_platform(platform) == "windows"} {
	966	catch {set f1 [file nativename \
	967	[file attributes $newhist(rawfile) -shortname]]}
	968	catch {set f2 [file nativename \
	969	[file attributes $newhist(instfile) -shortname]]}
	970	}
[668]	971	if {$f1 != "" \|\| $f2 != ""} {
	972	#set msg "Note: input to RAWPLOT\n"
	973	#if {$f1 != ""} {append msg "data file: $f1\n"}
	974	#if {$f2 != ""} {append msg "instrument file: $f2"}
	975	catch {toplevel $parent.msg}
	976	catch {eval destroy [winfo children $parent.msg]}
	977	wm title $parent.msg "File names"
	978	grid [label $parent.msg.1 \
	979	-text "File names to be input to RAWPLOT" \
	980	-justify center -anchor center] \
[721]	981	-column 0 -row 0 -columnspan 2
[668]	982	if {$f1 != ""} {
	983	grid [label $parent.msg.2a \
	984	-text "Raw histogram: $f1" \
	985	-justify center -anchor e] \
[721]	986	-column 0 -row 1
[668]	987	grid [button $parent.msg.2b \
	988	-command "clipboard clear; clipboard append $f1" \
	989	-text "put name\nin clipboard"] \
[721]	990	-column 1 -row 1
[668]	991	}
	992	if {$f2 != ""} {
	993	grid [label $parent.msg.3a \
	994	-text "Raw histogram: $f2" \
	995	-justify center -anchor e] \
[721]	996	-column 0 -row 2
[668]	997	grid [button $parent.msg.3b \
	998	-command "clipboard clear; clipboard append $f2" \
	999	-text "put name\nin clipboard"] \
[721]	1000	-column 1 -row 2
[668]	1001	}
	1002	grid [button $parent.msg.4 \
	1003	-command "destroy $parent.msg" \
	1004	-text "Close"] \
[721]	1005	-column 0 -columnspan 2 -row 9
[668]	1006	}
[232]	1007	# start RAWPLOT
[358]	1008	runGSASprog rawplot 1
[668]	1009	if {[winfo exists $parent.msg]} {raise $parent.msg}
	1010	update
[232]	1011	}
[447]	1012	#--- Dummy histogram stuff
	1013	proc PostDummyOpts {np} {
	1014	global newhist
	1015	if {$newhist(dummy)} {
	1016	trace variable newhist(tmin) w "ValidateDummyHist $np"
	1017	trace variable newhist(tmax) w "ValidateDummyHist $np"
	1018	trace variable newhist(tstep) w "ValidateDummyHist $np"
	1019	foreach w {l1 t1 lbank} {
	1020	$np.$w config -fg grey
	1021	}
[458]	1022	$np.d1.m1 config -text {}
	1023	$np.d1.m2 config -text {}
[447]	1024	$np.b1 config -state disabled
[668]	1025	grid forget $np.l3 $np.e3 $np.cb3 $np.cb4 $np.cb5 $np.bank $np.f6a
	1026	grid $np.dl1 -column 0 -row 18
	1027	grid $np.d1 -column 1 -row 18 -rowspan 2 -columnspan 4 -sticky e
	1028	grid $np.dl3 -column 0 -columnspan 99 -row 20 -sticky ew
[447]	1029	if {$newhist(insttype) == "TOF"} {
	1030	$np.dl1 config -text "Data range:\n(TOF)"
	1031	$np.d1.lu config -text millisec
[668]	1032	grid $np.dl2 -column 0 -row 19
[447]	1033	catch {
[472]	1034	set s $newhist(setnum)
	1035	foreach {x tmin tmax x} $newhist(inst${s}ITYP) {}
[447]	1036	$np.d1.m1 config -text $tmin
	1037	$np.d1.m2 config -text $tmax
	1038	}
[668]	1039	} elseif {[lindex $newhist(insttype) 0] == "CW"} {
[447]	1040	$np.dl1 config -text "Data range:\n(2Theta)"
	1041	$np.d1.lu config -text degrees
	1042	#grid forget $np.dl2
	1043	$np.d1.m1 config -text >0.
	1044	$np.d1.m2 config -text <180.
[458]	1045	} elseif {$newhist(insttype) == "ED"} {
[447]	1046	$np.dl1 config -text "Data range:\n(Energy)"
	1047	$np.d1.lu config -text KeV
	1048	$np.d1.m1 config -text 1.
	1049	$np.d1.m2 config -text 200.
[668]	1050	grid $np.dl2 -column 0 -row 19
[458]	1051	} else {
	1052	$np.dl1 config -text "No file\nselected"
	1053	$np.d1.lu config -text {}
[447]	1054	}
	1055	} else {
	1056	foreach var {tmin tmax tstep} {
	1057	foreach v [ trace vinfo newhist($var)] {
	1058	eval trace vdelete newhist($var) $v
	1059	}
	1060	}
	1061	grid forget $np.dl1 $np.d1 $np.dl2 $np.dl3
	1062	foreach w {l1 t1 lbank} {
	1063	$np.$w config -fg black
	1064	}
	1065	$np.b1 config -state normal
	1066	grid $np.bank -column 2 -row 3 -columnspan 7 -sticky ew
[668]	1067	grid $np.f6a -column 4 -row 18 -rowspan 3
	1068	grid $np.l3 -column 0 -row 18 -rowspan 3
	1069	grid $np.e3 -column 1 -row 18 -rowspan 3
	1070	grid $np.cb3 -column 2 -row 18 -sticky w
	1071	grid $np.cb4 -column 2 -row 20 -sticky w
	1072	grid $np.cb5 -column 2 -row 19 -sticky w
[447]	1073	}
	1074	}
[232]	1075
[447]	1076	proc ValidateDummyHist {np args} {
	1077	# validate input
	1078	global newhist
	1079	set msg {}
	1080	$np.dl3 config -text "\n"
	1081	foreach e {e1 e2 e3} v {tmin tmax tstep} {
	1082	if [catch {expr $newhist($v)}] {
	1083	$np.d1.$e config -fg red
	1084	append msg "Value of $newhist($v) is invalid for $v\n"
	1085	} else {
	1086	$np.d1.$e config -fg black
	1087	}
	1088	}
	1089	if {[catch {expr $newhist(setnum)}]} {
	1090	append msg "An instrument file bank number must be selected\n"
	1091	} elseif {$newhist(setnum) <= 0 \|\| \
	1092	$newhist(setnum) > $newhist(instbanks)} {
	1093	append msg "An invalid instrument file bank has been selected\n"
	1094	}
	1095
	1096	if {$msg != ""} {return $msg}
	1097
	1098	if {$newhist(tmax) <= $newhist(tmin)} {
	1099	$np.d1.e1 config -fg red
	1100	$np.d1.e2 config -fg red
	1101	return "Tmax <= Tmin\n"
	1102	}
	1103
	1104
	1105	set dmin -1
	1106	set dmax -1
	1107	if {$newhist(insttype) == "TOF"} {
	1108	catch {
[472]	1109	set s $newhist(setnum)
	1110	foreach {x tmin tmax x} $newhist(inst${s}ITYP) {}
[447]	1111	if {$newhist(tmin) <$tmin } {
	1112	$np.d1.e1 config -fg red
	1113	append msg "Min value of $newhist(tmin) msec is invalid.\n"
	1114	}
	1115	if {$newhist(tmax) >$tmax } {
	1116	$np.d1.e2 config -fg red
	1117	append msg "Max value of $newhist(tmax) msec is invalid.\n"
	1118	}
[472]	1119	set s $newhist(setnum)
[447]	1120	set dmin [expr {1000. * $newhist(tmin) / \
[472]	1121	[lindex $newhist(inst${s}ICONS) 0]}]
[447]	1122	set dmax [expr {1000. * $newhist(tmax) / \
[472]	1123	[lindex $newhist(inst${s}ICONS) 0]}]
[447]	1124	}
[668]	1125	} elseif {[lindex $newhist(insttype) 0] == "CW"} {
[447]	1126	if {$newhist(tmin) <= 0 } {
	1127	$np.d1.e1 config -fg red
	1128	append msg "Min value of $newhist(tmin) degrees is invalid.\n"
	1129	}
	1130	if {$newhist(tmax) >=180 } {
	1131	$np.d1.e2 config -fg red
	1132	append msg "Max value of $newhist(tmax) degrees is invalid.\n"
	1133	}
	1134	catch {
[472]	1135	set s $newhist(setnum)
	1136	set dmin [expr {[lindex $newhist(inst${s}ICONS) 0]\
[447]	1137	* 0.5 / sin(acos(0.)*$newhist(tmax)/180.)}]
[472]	1138	set dmax [expr {[lindex $newhist(inst${s}ICONS) 0]\
[447]	1139	* 0.5 / sin(acos(0.)*$newhist(tmin)/180.)}]
	1140	}
	1141	} else {
	1142	if {$newhist(tmin) <1 } {
	1143	$np.d1.e1 config -fg red
	1144	append msg "Min value of $newhist(tmin) KeV is invalid.\n"
	1145	}
	1146	if {$newhist(tmax) >200 } {
	1147	$np.d1.e2 config -fg red
	1148	append msg "Max value of $newhist(tmax) KeV is invalid.\n"
	1149	}
	1150	catch {
[472]	1151	set s $newhist(setnum)
	1152	set ang [lindex $newhist(inst${s}ICONS) 0]
[447]	1153	set dmin [expr {12.398/ (2.0sin($angacos(0.)/180) * \
	1154	$newhist(tmax))}]
	1155	set dmax [expr {12.398/ (2.0sin($angacos(0.)/180) * \
	1156	$newhist(tmin))}]
	1157	}
	1158	}
	1159	if {$msg != ""} {return $msg}
	1160	set pnts -1
	1161	catch {
	1162	set pnts [expr {1+int(($newhist(tmax) - $newhist(tmin))/$newhist(tstep))}]
	1163	set qmin [expr {4.*acos(0)/$dmax}]
	1164	set qmax [expr {4.*acos(0)/$dmin}]
	1165	}
	1166	if {$pnts <= 0} {
	1167	$np.d1.e3 config -fg red
	1168	append msg "Step value of $newhist(tstep) is invalid.\n"
	1169	}
	1170	if {$pnts >20000} {
	1171	$np.d1.e3 config -fg red
	1172	append msg "Step value of $newhist(tstep) is too small (>20000 points).\n"
	1173	}
	1174	if {$msg != ""} {return $msg}
	1175	if {$dmin > 0 && $dmax > 0} {
	1176	catch {
	1177	set msg [format \
	1178	{ %d points.%s D-space range: %.2f-%.2f A, Q: %.2f-%.2f/A} \
	1179	$pnts "\n" $dmin $dmax $qmin $qmax]
	1180	$np.dl3 config -text $msg
	1181	}
	1182	}
	1183	if {$msg != ""} {return ""}
	1184	$np.dl3 config -text [format { %d points.%s Range: ?} $pnts "\n"]
	1185	return "Invalid data range -- something is wrong!"
	1186	}
	1187
	1188	proc AddDummyHist {np} {
	1189	global newhist expgui expmap
	1190	global tcl_platform
	1191	set msg [ValidateDummyHist $np]
	1192	if {$msg != ""} {
	1193	MyMessageBox -parent $np -title "Add Histogram Error" \
	1194	-message "The following error(s) were found in your input:\n$msg" \
	1195	-icon error -type ok -default ok \
	1196	-helplink "expgui3.html AddHistErr"
	1197	return
	1198	}
[905]	1199
	1200	set errmsg [runAddDummyHist $newhist(instfile) $newhist(setnum) \
	1201	$newhist(insttype) \
	1202	$newhist(tmin) $newhist(tmax) $newhist(tstep)]
	1203	RecordMacroEntry "runAddDummyHist [list $newhist(instfile)] $newhist(setnum) $newhist(insttype) $newhist(tmin) $newhist(tmax) $newhist(tstep)" 0
	1204
	1205	if {$errmsg != ""} {
	1206	append errmsg "\n" $out
	1207	} else {
	1208	set errmsg $out
	1209	}
	1210	if {[regexp {\(P,H,A\)} $expgui(exptoolout)]} {
	1211	set msg {You must upgrade the EXPTOOL program.}
	1212	append msg { This version cannot add dummy histograms.}
	1213	MyMessageBox -icon error -title "Old EXPTOOL program" \
	1214	-message $msg -parent $np \
	1215	-helplink "expguierr.html OldEXPTOOL"
	1216	# update the documentation & link
	1217	destroy $np
	1218	} elseif {$expgui(showexptool) \|\| $errmsg != ""} {
	1219	if {$errmsg != ""} {
	1220	set err 1
	1221	append errmsg "\n" $expgui(exptoolout)
	1222	} else {
	1223	set err 0
	1224	set errmsg $expgui(exptoolout)
	1225	}
	1226	set msg "Please review the result from adding the dummy histogram"
	1227	if {$err} {append msg "\nIt appears an error occurred!"}
	1228	ShowBigMessage $np $msg $errmsg OK "" $err
	1229	} else {
	1230	destroy $np
	1231	}
	1232	file delete exptool.in exptool.out
	1233	# set the powpref warning (2 = required)
	1234	set expgui(needpowpref) 2
	1235	set msg "A histogram was added"
	1236	if {[string first $msg $expgui(needpowpref_why)] == -1} {
	1237	append expgui(needpowpref_why) "\t$msg\n"
	1238	}
	1239	}
	1240	proc runAddDummyHist {instfile setnum insttype tmin tmax tstep} {
	1241	global expgui expmap tcl_platform
[447]	1242	set fp [open exptool.in w]
	1243	puts $fp "D"
[905]	1244	puts $fp $instfile
	1245	puts $fp $setnum
	1246	if {$insttype == "TOF"} {
[447]	1247	puts $fp "C"
	1248	}
[905]	1249	puts $fp $tmin
	1250	puts $fp $tmax
	1251	puts $fp $tstep
[447]	1252	puts $fp "X"
	1253	puts $fp "0"
	1254	close $fp
	1255	# Save the current exp file
	1256	savearchiveexp
	1257	# disable the file changed monitor
	1258	set expgui(expModifiedLast) 0
	1259	set expnam [file root [file tail $expgui(expfile)]]
	1260	set err [catch {
	1261	if {$tcl_platform(platform) == "windows"} {
	1262	exec [file join $expgui(gsasexe) exptool.exe] $expnam \
	1263	< exptool.in >& exptool.out
	1264	} else {
	1265	exec [file join $expgui(gsasexe) exptool] $expnam \
	1266	< exptool.in >& exptool.out
	1267	}
	1268	} errmsg ]
	1269	# load the revised exp file
	1270	set oldpowderlist $expmap(powderlist)
	1271	loadexp $expgui(expfile)
	1272	set fp [open exptool.out r]
[905]	1273	set expgui(exptoolout) [read $fp]
[447]	1274	close $fp
[905]	1275	catch {file delete exptool.in exptool.out}
	1276	if {[llength $oldpowderlist] == [llength $expmap(powderlist)]} {
	1277	set err 1
	1278	if {$errmsg == ""} {set errmsg "No histogram added"}
[447]	1279	}
[905]	1280	if {$err} {
	1281	return $errmsg
[447]	1282	} else {
[905]	1283	return ""
[447]	1284	}
	1285	}
	1286
[721]	1287	#--- multiple histogram stuff
	1288	proc SetMultipleAdd {np} {
	1289	global newhist
	1290	$np.f6.b6c configure -state disabled
	1291	catch {
	1292	if {$newhist(instbanks) == [llength $newhist(banklist)] \
	1293	&& $newhist(instbanks) > 1} {
	1294	$np.f6.b6c configure -state normal
	1295	}
	1296	}
	1297	}
[447]	1298
[721]	1299	proc addMultiplehist {np} {
	1300	global newhist
	1301	# should not happen, but just in case
	1302	if {$newhist(instbanks) != [llength $newhist(banklist)]} {
	1303	$np.f6.b6c configure -state disable
	1304	return
	1305	}
	1306	catch {destroy [set top $np.addMult]}
	1307	toplevel $top
	1308	grid [canvas $top.canvas \
	1309	-scrollregion {0 0 5000 500} -width 0 -height 250 \
	1310	-yscrollcommand "$top.scroll set"] \
[874]	1311	-column 0 -columnspan 2 -row 2 -sticky ns
[721]	1312	grid columnconfigure $top 0 -weight 1
[874]	1313	grid rowconfigure $top 2 -weight 1
[721]	1314	scrollbar $top.scroll \
	1315	-command "$top.canvas yview"
	1316	frame [set cfr $top.canvas.fr]
	1317	$top.canvas create window 0 0 -anchor nw -window $cfr
	1318	grid [label $top.top -text "Select banks to add" -bg beige] \
	1319	-column 0 -columnspan 3 -row 0 -sticky ew
[874]	1320	grid [frame $top.vartyp -bd 2 -relief groove] \
	1321	-column 0 -columnspan 3 -row 1 -sticky ew
	1322	grid [label $top.vartyp.top -text "Data limit units:"] -column 0 -row 0 -columnspan 3 -sticky w
	1323	grid [radiobutton $top.vartyp.cb3 -text "d-min" -variable newhist(LimitMode) \
	1324	-value 0] -column 0 -row 1 -sticky w
	1325	grid [radiobutton $top.vartyp.cb4 -textvariable newhist(datalimlbl) \
	1326	-variable newhist(LimitMode) -anchor w -justify l \
	1327	-value 1] -column 1 -row 1 -sticky w
	1328	grid [radiobutton $top.vartyp.cb5 -text "Q-max" -variable newhist(LimitMode) \
	1329	-value 2] -column 2 -row 1 -sticky w
	1330	set newhist(LimitMode) 1
	1331
	1332	grid [button $top.add -text Add -command "destroy $np"] -column 0 -row 3
[721]	1333	grid [button $top.cancel -text Cancel -command "destroy $top"] \
[874]	1334	-column 1 -row 3 -columnspan 2
[721]	1335	set row 1
	1336	grid [label $cfr.t1 -text "Bank\n#"] -column 0 -row 0
	1337	switch $newhist(insttype) {
[874]	1338	TOF {set newhist(datalimlbl) "T-min\n(ms)"}
	1339	ED {set newhist(datalimlbl) "E-max\n(KeV)"}
	1340	default {set newhist(datalimlbl) "2theta\nmax"}
[721]	1341	}
[874]	1342	grid [label $cfr.t2 -textvariable newhist(datalimlbl)] -column 1 -row 0
[721]	1343	foreach i $newhist(banklist) {
	1344	grid [checkbutton $cfr.c$i -text $i \
	1345	-variable newhist(usebank$i)] \
	1346	-column 0 -row [incr row] -sticky w
	1347	set newhist(usebank$i) 1
[874]	1348	grid [entry $cfr.e$i -width 8 -textvariable newhist(tlimit$i)] \
	1349	-column 1 -row $row -sticky w
	1350	lappend newhist(LimitMode_boxes) $cfr.e$i
[865]	1351	if {$newhist(insttype) == "TOF"} {
[874]	1352	set newhist(tlimit$i) $newhist(tmin$i)
[865]	1353	} else {
[874]	1354	set newhist(tlimit$i) $newhist(tmax$i)
[865]	1355	}
[721]	1356	}
	1357	# resize the list
	1358	update
	1359	set sizes [grid bbox $top.canvas.fr]
	1360	$top.canvas config -scrollregion $sizes -width [lindex $sizes 2]
	1361	# use the scroll for BIG lists
	1362	if {[lindex $sizes 3] > [winfo height $top.canvas]} {
[874]	1363	grid $top.scroll -sticky ns -column 3 -row 2
[721]	1364	} else {
	1365	grid forget $top.scroll
	1366	}
	1367	update
	1368	putontop $top
	1369	tkwait window $top
[738]	1370	afterputontop
	1371
[721]	1372	if {[winfo exists $np]} return
	1373
	1374	# validate the input
	1375	set err {}
	1376	if {[string trim $newhist(rawfile)] == ""} {
	1377	append err " No data file specified\n"
	1378	}
	1379	if {[string trim $newhist(instfile)] == ""} {
	1380	append err " No instrument parameter file specified\n"
	1381	}
	1382	foreach i $newhist(banklist) {
	1383	if {$newhist(usebank$i)} {
[874]	1384	if {[catch {expr $newhist(tlimit$i)}]} {
[721]	1385	append err " The Max/Min limit is not valid for bank $i\n"
[874]	1386	} elseif {$newhist(tlimit$i) <= 0} {
[721]	1387	append err " The Max/Min limit is not valid for bank $i\n"
	1388	}
	1389	}
	1390	}
	1391	if {$err != ""} {
	1392	MyMessageBox -parent $np -title "Add Histogram Error" \
	1393	-message "The following error(s) were found in your input:\n$err" \
	1394	-icon error -type ok -default ok \
	1395	-helplink "expgui3.html AddHistErr"
	1396	return
	1397	}
	1398
	1399	# ok do it!
	1400	global tcl_platform expmap expgui
	1401	# Save the current exp file
	1402	savearchiveexp
	1403	set oldpowderlist $expmap(powderlist)
	1404	# disable the file changed monitor
	1405	set expgui(expModifiedLast) 0
	1406	set k 0
	1407	set added 0
	1408	set outlog {}
	1409	set err 0
	1410	pleasewait "adding histograms" expgui(temp)
	1411	foreach i $newhist(banklist) {
	1412	incr k
	1413	if {$newhist(usebank$i)} {
	1414	incr added
	1415	set expgui(temp) "adding bank $i"
	1416	update
[905]	1417
[874]	1418	if {$newhist(LimitMode) == 1} {
[905]	1419	set mode "T"
	1420	set value $newhist(tlimit$i)
[874]	1421	} elseif {$newhist(LimitMode) == 2} {
[905]	1422	set mode "D"
[874]	1423	set Q 100
	1424	catch {set Q [expr {4*acos(0)/$newhist(tlimit$i)}]}
[905]	1425	set value $Q
[874]	1426	} else {
[905]	1427	set mode "D"
	1428	set value $newhist(tlimit$i)
[874]	1429	}
[905]	1430	set errmsg [runAddHist $newhist(rawfile) $newhist(instfile) $i $k $mode $value]
	1431	# save call to Macro file
	1432	RecordMacroEntry "runAddHist [list $newhist(rawfile)] [list $newhist(instfile)] $i $k $mode $value" 0
[721]	1433	if {$errmsg != ""} {
[905]	1434	append outlog "\n\n\nNOTE ERROR:\n" $errmsg $expgui(exptoolout)
[721]	1435	set err 1
	1436	} else {
[905]	1437	append outlog $expgui(exptoolout)
[721]	1438	}
	1439	}
	1440	}
	1441	# load the revised exp file
	1442	loadexp $expgui(expfile)
	1443	if {[llength $oldpowderlist]+$added != [llength $expmap(powderlist)]} {
	1444	set err 1
	1445	}
	1446	# set the powpref warning (2 = required)
	1447	set expgui(needpowpref) 2
	1448	set msg "A histogram was added"
	1449	if {[string first $msg $expgui(needpowpref_why)] == -1} {
	1450	append expgui(needpowpref_why) "\t$msg\n"
	1451	}
	1452	donewait
	1453	if {$expgui(showexptool) \|\| $err} {
	1454	set msg "Please review the result from adding the histogram"
	1455	if {$err} {append msg "\nIt appears an error occurred!"}
	1456	ShowBigMessage $np $msg $outlog OK "" $err
	1457	}
	1458	# select the most recently added histogram
	1459	if {!$err} {
	1460	set i [llength $expmap(histlistboxcontents)]
	1461	if {$i > 0} {
	1462	incr i -1
	1463	set expgui(curhist) $i
	1464	sethistlist
	1465	}
	1466	}
	1467	}
	1468
[447]	1469	#----------- Add Atoms routines ----------------------------------------
[268]	1470	proc MakeAddAtomsBox {phase "atomlist {}"} {
	1471	global expmap expgui
[92]	1472
[179]	1473	# is there room for more atoms? Well, we will check this someday
[92]	1474	if {$phase == ""} return
	1475	if {[llength $phase] != 1} return
	1476
[179]	1477	set top .newatoms
	1478	catch {destroy $top}
	1479	toplevel $top
[321]	1480	bind $top <Key-F1> "MakeWWWHelp expgui2.html addatoms"
[92]	1481
[179]	1482	grid [label $top.l1 -relief groove -bd 4 -anchor center\
	1483	-text "Adding atoms to phase #$phase"] \
	1484	-column 0 -row 0 \
	1485	-sticky we -columnspan 10
	1486
	1487	grid [canvas $top.canvas \
	1488	-scrollregion {0 0 5000 500} -width 0 -height 250 \
	1489	-yscrollcommand "$top.scroll set"] \
	1490	-column 0 -row 2 -columnspan 4 -sticky nsew
	1491	grid columnconfigure $top 3 -weight 1
	1492	grid rowconfigure $top 2 -weight 1
	1493	grid rowconfigure $top 1 -pad 5
	1494	scrollbar $top.scroll \
	1495	-command "$top.canvas yview"
	1496	frame $top.canvas.fr
	1497	$top.canvas create window 0 0 -anchor nw -window $top.canvas.fr
	1498
	1499	set np $top.canvas.fr
	1500	set row 0
	1501	set col 0
[379]	1502	grid [label $np.l_${row}0 -text " # "] -column $col -row $row
	1503	foreach i {Atom\ntype Name x y z Occ Uiso} \
	1504	var {type name x y z occ uiso} {
	1505	grid [button $np.l_${row}$i -text $i -padx 0 -pady 0 \
	1506	-command "sortAddAtoms $phase $top $var"] \
	1507	-column [incr col] -row $row -sticky nsew
[92]	1508	}
[379]	1509	grid [label $np.l_${row}Use -text Use\nFlag] -column [incr col] -row $row
[92]	1510
[179]	1511	set expgui(SetAddAtomsScroll) 0
[268]	1512	set i [llength $atomlist]
	1513	if {$i == 0} {incr i}
	1514	for {set j 0} {$j < $i} {incr j} {
	1515	MakeAddAtomsRow $top
	1516	}
	1517	set row 0
	1518	foreach item $atomlist {
	1519	incr row
	1520	foreach val $item w {n x y z t o u} {
	1521	if {$val != ""} {
	1522	$np.e${row}$w delete 0 end
	1523	$np.e${row}$w insert end $val
	1524	}
	1525	}
	1526	}
[179]	1527	bind $top <Configure> "SetAddAtomsScroll $top"
[268]	1528	grid rowconfigure $top 3 -min 10
[179]	1529	grid [button $top.b1 -text "Add Atoms"\
[268]	1530	-command "addatom $phase $top"] -column 0 -row 5 -sticky w
[179]	1531	bind $top <Return> "addatom $phase $top"
	1532	grid [button $top.b2 -text Cancel \
[268]	1533	-command "destroy $top"] -column 1 -row 5 -sticky w
[321]	1534	grid [button $top.help -text Help -bg yellow \
	1535	-command "MakeWWWHelp expgui2.html addatoms"] \
	1536	-column 0 -columnspan 2 -row 4
[179]	1537
[268]	1538	# get the input formats if not already defined
	1539	GetImportFormats
	1540	if {[llength $expgui(importFormatList)] > 0} {
	1541	grid [frame $top.fr -bd 4 -relief groove] \
	1542	-column 3 -row 5 -columnspan 2 -sticky e
	1543	grid [button $top.fr.b3 -text "Import atoms from: " \
[379]	1544	-command "ImportAtoms \$expgui(importFormat) $top $phase"] \
[268]	1545	-column 0 -row 0 -sticky e
[553]	1546	set menu [eval tk_optionMenu $top.fr.b4 expgui(importFormat) \
	1547	$expgui(importFormatList)]
	1548	for {set i 0} {$i <= [$menu index end]} {incr i} {
	1549	$menu entryconfig $i -command "ImportAtoms \$expgui(importFormat) $top $phase"
	1550	}
[268]	1551	grid $top.fr.b4 -column 1 -row 0 -sticky w
	1552	grid rowconfig $top.fr 0 -pad 10
	1553	grid columnconfig $top.fr 0 -pad 10
	1554	grid columnconfig $top.fr 1 -pad 10
	1555	}
	1556
	1557	grid [button $top.b3 -text "More atom boxes" \
[179]	1558	-command "MakeAddAtomsRow $top"] -column 3 \
	1559	-columnspan 2 -row 4 -sticky e
	1560
	1561	wm title $top "add new atom"
	1562
[326]	1563	# set grab, etc.
[179]	1564	putontop $top
	1565
	1566	tkwait window $top
	1567
[326]	1568	# fix grab...
[179]	1569	afterputontop
	1570	}
	1571
	1572	proc MakeAddAtomsRow {top} {
	1573	set np $top.canvas.fr
[92]	1574	set col -1
[179]	1575	set row 1
	1576	# find an empty row
	1577	while {![catch {grid info $np.e${row}t}]} {incr row}
	1578	grid [label $np.e${row}num -text $row] -column [incr col] -row $row
[92]	1579	grid [entry $np.e${row}t -width 5] -column [incr col] -row $row
	1580	grid [entry $np.e${row}n -width 8] -column [incr col] -row $row
	1581	foreach i {x y z o u} {
[179]	1582	grid [entry $np.e${row}$i -width 9] -column [incr col] -row $row
[92]	1583	}
[179]	1584	grid [checkbutton $np.e${row}use -variable expgui(UseAtom$row)] \
	1585	-column [incr col] -row $row
[92]	1586	# default occupancy
	1587	$np.e${row}o delete 0 end
	1588	$np.e${row}o insert end 1.0
	1589	# default Uiso
	1590	$np.e${row}u delete 0 end
	1591	$np.e${row}u insert end 0.025
[268]	1592	# default label
[92]	1593	$np.e${row}n delete 0 end
	1594	$np.e${row}n insert end (default)
[179]	1595	# use by default
	1596	$np.e${row}use select
[92]	1597
[179]	1598	SetAddAtomsScroll $top
[268]	1599	return $row
[179]	1600	}
[92]	1601
[179]	1602	proc SetAddAtomsScroll {top} {
	1603	global expgui
	1604	if $expgui(SetAddAtomsScroll) return
	1605	# prevent reentrance
	1606	set expgui(SetAddAtomsScroll) 1
	1607	update
	1608	set sizes [grid bbox $top.canvas.fr]
	1609	$top.canvas config -scrollregion $sizes -width [lindex $sizes 2]
	1610	# use the scroll for BIG atom lists
	1611	if {[lindex $sizes 3] > [winfo height $top.canvas]} {
	1612	grid $top.scroll -sticky ns -column 4 -row 2
	1613	} else {
	1614	grid forget $top.scroll
	1615	}
	1616	update
	1617	set expgui(SetAddAtomsScroll) 0
[92]	1618	}
	1619
[536]	1620	# Validate the atoms in the atoms add/phase replace box
	1621	# returns a null string on error or a list of atoms
[553]	1622	proc ValidateAtomsBox {top np} {
	1623	global expgui
[179]	1624	set row 0
	1625	# loop over the defined rows
[92]	1626	set err {}
[179]	1627	set atomlist {}
[378]	1628	set validatmtypes {
[493]	1629	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]	1630	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]	1631	NE_20 NE_21 NE_22 NA NA+1 NA_23 MG MG+2 MG_24 MG_25 MG_26 AL AL+3
	1632	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
	1633	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
	1634	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
	1635	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
	1636	FE+2 FE+3 FE_54 FE_56 FE_57 FE_58 CO CO+2 CO+3 CO_59 NI NI+2 NI+3
	1637	NI_58 NI_60 NI_61 NI_62 NI_64 CU CU+1 CU+2 CU_63 CU_65 ZN ZN+2 ZN_64
	1638	ZN_66 ZN_67 ZN_68 GA GA+3 GE GE+4 AS AS_75 SE BR BR-1 BR_79 BR_81 KR
	1639	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
	1640	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
	1641	AG+2 CD CD+2 CD_112 CD_113 CD_114 CD_116 IN IN+3 IN_113 IN_115 SN SN+2
	1642	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
	1643	CE+3 CE+4 PR PR+3 PR+4 PR_141 ND ND+3 PM PM+3 PM_147 SM SM+3 SM_152
	1644	SM_154 EU EU+2 EU+3 EU_153 GD GD+3 GD_160 TB TB+3 TB_159 DY DY+3 HO
	1645	HO+3 HO_165 ER ER+3 TM TM+3 TM_169 YB YB+2 YB+3 LU LU+3 HF HF+4 TA
	1646	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
	1647	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
	1648	PO_210 AT AT_210 RN RN_222 FR FR_223 RA RA+2 RA_226 AC AC+3 AC_227 TH
	1649	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
	1650	NP_237 PU PU+3 PU+4 PU+6 PU_239 PU_240 PU_242 AM AM_243 CM CM_244 BK
	1651	BK_247 CF CF_249
	1652	}
[536]	1653	# loop over the defined rows
[179]	1654	while {![catch {grid info $np.e[incr row]t}]} {
	1655	if !{$expgui(UseAtom$row)} continue
	1656	# ignore blank entries
	1657	set line {}
	1658	foreach i {t x y z} {
	1659	append line [string trim [$np.e${row}$i get]]
[92]	1660	}
[179]	1661	if {$line == ""} continue
[536]	1662
[179]	1663	# validate the input
	1664	if {[set type [string trim [$np.e${row}t get]]] == ""} {
	1665	append err " line $row: No atom type specified\n"
	1666	}
[378]	1667	if {[lsearch $validatmtypes [string toupper $type]] == -1} {
[905]	1668	append err " line $row: Atom type $type is not defined for x-rays in GSAS. If you are fitting magnetic scattering, this could be defined. If so, use a different type and use EXPEDT to change the type back.\n\n"
[378]	1669	}
[179]	1670	set name [string trim [$np.e${row}n get]]
	1671	if {$name == "(default)"} {set name "/"}
	1672	if {$name == ""} {set name "/"}
	1673	foreach i {x y z o u} n {x y z Occ Uiso} {
	1674	if {[set $i [string trim [$np.e${row}$i get]]] == ""} {
	1675	append err " line $row: No value specified for $n\n"
	1676	} elseif {[catch {expr [set $i]}]} {
	1677	append err " line $row: The value for $n is invalid\n"
	1678	}
	1679	}
	1680	lappend atomlist "$type $x $y $z $o $name I $u"
[536]	1681	}
[92]	1682	if {$err != ""} {
[179]	1683	MyMessageBox -icon warning -message "Note Errors:\n$err" -parent $top
[536]	1684	return {}
[92]	1685	}
[179]	1686	if {[llength $atomlist] == 0} {
	1687	MyMessageBox -icon warning -message "No atoms to load!" -parent $top
[536]	1688	return {}
[179]	1689	}
[536]	1690	return $atomlist
	1691	}
	1692
[905]	1693	proc runAddAtoms {phase atomlist} {
	1694	global expgui env expmap tcl_platform
	1695	# needed in UNIX
	1696	set env(ATOMDATA) [file join $expgui(gsasdir) data atmdata.dat]
	1697	set env(gsas) [file nativename $expgui(gsasdir)]
	1698	# needed in Windows
	1699	set env(GSAS) [file nativename $expgui(gsasdir)]
[536]	1700
[92]	1701	set fp [open exptool.in w]
	1702	puts $fp "A"
	1703	puts $fp $phase
[179]	1704	# number of atoms
	1705	puts $fp [llength $atomlist]
	1706	foreach atomline $atomlist {
	1707	puts $fp $atomline
	1708	}
[92]	1709	close $fp
[905]	1710
[92]	1711	# Save the current exp file
	1712	savearchiveexp
	1713	# disable the file changed monitor
	1714	set expgui(expModifiedLast) 0
	1715	set expnam [file root [file tail $expgui(expfile)]]
[905]	1716
	1717	set err [catch {
[92]	1718	if {$tcl_platform(platform) == "windows"} {
	1719	exec [file join $expgui(gsasexe) exptool.exe] $expnam \
	1720	< exptool.in >& exptool.out
	1721	} else {
	1722	exec [file join $expgui(gsasexe) exptool] $expnam \
	1723	< exptool.in >& exptool.out
	1724	}
[905]	1725	} errmsg]
[92]	1726	# load the revised exp file
[447]	1727	set oldatomlist $expmap(atomlist_$phase)
[92]	1728	loadexp $expgui(expfile)
	1729	set fp [open exptool.out r]
[905]	1730	set expgui(exptoolout) [read $fp]
[92]	1731	close $fp
[905]	1732	catch {file delete exptool.in exptool.out}
[447]	1733	if {[llength $oldatomlist] == [llength $expmap(atomlist_$phase))]} {
	1734	set err 1
[905]	1735	if {$errmsg == ""} {set errmsg "No atom(s) added"}
[447]	1736	}
[905]	1737	}
	1738
	1739	proc addatom {phase top} {
	1740	global expgui env expmap
	1741	set np $top.canvas.fr
	1742	# validate the atoms info
	1743	set atomlist [ValidateAtomsBox $top $np]
	1744	if {$atomlist == ""} return
	1745
	1746	# ok add the atoms!
	1747	set errmsg [runAddAtoms $phase $atomlist]
	1748	RecordMacroEntry "runAddAtoms $phase [list $atomlist]" 0
	1749
	1750	destroy $top
	1751	set err 0
[113]	1752	if {$errmsg != ""} {
[905]	1753	append errmsg "\n" $expgui(exptoolout)
[447]	1754	set err 1
[113]	1755	} else {
[905]	1756	set errmsg $expgui(exptoolout)
[113]	1757	}
[447]	1758	if {$expgui(showexptool) \|\| $err} {
	1759	set msg "Please review the result from adding the atom(s)"
	1760	if {$err} {append msg "\nIt appears an error occurred!"}
	1761	ShowBigMessage $top $msg $errmsg OK "" $err
[321]	1762	}
[92]	1763	}
[254]	1764
[447]	1765	#---------------------------------------------------------------------------
	1766	# commands to modify a group of selected atoms
	1767	#---------------------------------------------------------------------------
[254]	1768
	1769	# make the dialog to choose an action
	1770	proc MakeXformAtomsBox {phase} {
	1771	global expgui expmap
	1772	set numberList {}
	1773	set p $expgui(curPhase)
	1774	foreach AtomIndex $expgui(selectedatomlist) {
	1775	# get atom number & phase
	1776	set tuple [lindex $expmap(atomlistboxcontents) $AtomIndex]
	1777	lappend numberList [lindex $tuple 0]
	1778	}
	1779	if {$numberList == ""} return
	1780	if {[llength $numberList] > 1} {
	1781	set suffix s
	1782	set suffixy "ies"
	1783	} else {
	1784	set suffix ""
	1785	set suffixy "y"
	1786	}
	1787	set w .global
	1788	catch {destroy $w}
	1789	toplevel $w
	1790	wm title $w "Edit Atomic Parameter -- phase #$phase"
[321]	1791	bind $w <Key-F1> "MakeWWWHelp expgui2.html xform"
[254]	1792	# this needs to track by phase
	1793	grid [label $w.0 \
	1794	-text "Modifying atom${suffix} [CompressList $numberList] Phase $phase" \
	1795	-bg yellow -anchor center] -row 0 -column 0 -columnspan 10 \
	1796	-sticky nsew
	1797	grid rowconfigure $w 0 -pad 5
	1798	grid rowconfigure $w 1 -minsize 2
	1799
	1800	grid [TitleFrame $w.1 -bd 6 -relief groove -text "Modify coordinates"] \
	1801	-row 2 -column 0 -columnspan 10 -sticky news
	1802	set w1 [$w.1 getframe]
	1803	set row 0
	1804	foreach v {x y z} {
	1805	incr row
	1806	set col -1
	1807	grid [label $w1.l$v -text "new $v = "] -column [incr col] -row $row
	1808	foreach o {x y z} {
	1809	grid [entry $w1.e${v}${o} -width 6] -column [incr col] -row $row
	1810	$w1.e${v}${o} delete 0 end
	1811	if {$v == $o} {
	1812	$w1.e${v}${o} insert end "1.0"
	1813	} else {
	1814	$w1.e${v}${o} insert end "0."
	1815	}
	1816	grid [label $w1.p${v}${o} -text " $o + "] \
	1817	-column [incr col] -row $row
	1818	}
	1819	grid [entry $w1.e${v} -width 6] -column [incr col] -row $row
	1820	$w1.e${v} delete 0 end
	1821	$w1.e${v} insert end "0."
	1822	}
	1823	grid [button $w1.do -text "Transform Coordinates" \
	1824	-command "XformAtomsCoord $phase [list $numberList] $w1" \
	1825	] -row [incr row] -column 0 -columnspan 10
	1826
[847]	1827	set shift [GetOrigin1Shift $phase]
	1828	grid [button $w1.d1 -text "Xform Origin 1 to Origin 2" \
	1829	-command "XformAtoms2Origin2 $phase [list $numberList] $w1 [list $shift]" \
[865]	1830	] -row [incr row] -column 3 -columnspan 10 -sticky e
[847]	1831	if {$shift == ""} {$w1.d1 config -state disabled}
	1832
[865]	1833	grid [button $w1.d4 -text "Reset Multiplicities" \
	1834	-command "ResetMultiplicities $phase $w" \
	1835	] -row $row -column 0 -columnspan 3 -sticky w
[847]	1836
[865]	1837
[254]	1838	grid rowconfigure $w 3 -minsize 5
	1839	grid [TitleFrame $w.4 -bd 6 -relief groove -text "Modify occupanc${suffixy}"] \
	1840	-row 4 -column 0 -columnspan 10 -sticky news
	1841	set w2 [$w.4 getframe]
	1842	grid [label $w2.1 -text "Occupancy: "] -row 1 -column 0
	1843	grid [entry $w2.e -width 10] -column 1 -row 1
	1844	$w2.e delete 0 end
	1845	$w2.e insert end 1.0
	1846	grid columnconfigure $w2 2 -weight 1
	1847	grid [button $w2.do -text "Set Occupanc${suffixy}" \
	1848	-command "XformAtomsOcc $phase [list $numberList] $w2" \
	1849	] -row 2 -column 0 -columnspan 10
	1850
	1851	grid rowconfigure $w 5 -minsize 5
	1852	grid [TitleFrame $w.6 -bd 6 -relief groove \
	1853	-text "Modify Displacement Parameter$suffix"] \
	1854	-row 6 -column 0 -columnspan 10 -sticky news
	1855	set w2 [$w.6 getframe]
	1856	grid [entry $w2.e -width 10] -column 1 -row 1
	1857	$w2.e delete 0 end
	1858	$w2.e insert end 0.025
	1859	grid columnconfigure $w2 2 -weight 1
	1860	grid [button $w2.do -text "Set U" \
	1861	-command "XformAtomsU $phase [list $numberList] $w2" \
	1862	] -row 2 -column 0 -columnspan 10
	1863	grid [frame $w2.f] -row 3 -column 0 -columnspan 10
	1864
[536]	1865	if {[lindex $expmap(phasetype) [expr {$p - 1}]] != 4} {
	1866	grid [label $w2.1 -text "Uiso or Uequiv: "] -row 1 -column 0
	1867	grid [button $w2.f.iso -text "Set Isotropic" \
	1868	-command "XformAtomsU $phase [list $numberList] iso" \
	1869	] -row 0 -column 0
	1870	grid [button $w2.f.aniso -text "Set Anisotropic" \
	1871	-command "XformAtomsU $phase [list $numberList] aniso" \
	1872	] -row 0 -column 1
	1873	} else {
	1874	grid [label $w2.1 -text "Uiso: "] -row 1 -column 0
	1875	}
	1876
[865]	1877	grid rowconfigure $w 7 -minsize 5
[536]	1878	if {[lindex $expmap(phasetype) [expr {$p - 1}]] != 4} {
	1879	grid [TitleFrame $w.8 -bd 6 -relief groove \
	1880	-text "Erase Atom$suffix"] \
	1881	-row 8 -column 0 -columnspan 10 -sticky news
	1882	set w2 [$w.8 getframe]
	1883	grid [button $w2.do -text "Erase Atom${suffix}" \
	1884	-command "EraseAtoms $phase [list $numberList] $w" \
	1885	] -row 2 -column 0 -columnspan 10
	1886	}
[254]	1887
[865]	1888	grid rowconfigure $w 11 -minsize 5
	1889	grid [frame $w.b] -row 12 -column 0 -columnspan 10 -sticky ew
[321]	1890	pack [button $w.b.3 -text Close -command "destroy $w"] -side left \
	1891	-padx 5 -pady 5
	1892	pack [button $w.b.help -text Help -bg yellow \
	1893	-command "MakeWWWHelp expgui2.html xform"] -side right \
	1894	-padx 5 -pady 5
[254]	1895	bind $w <Return> "destroy $w"
	1896
	1897	# force the window to stay on top
	1898	putontop $w
	1899	focus $w.b.3
	1900	tkwait window $w
	1901	afterputontop
	1902	# if there are selected atoms, reset their display
	1903	if {[llength $expgui(selectedatomlist)] != 0} editRecord
	1904	}
	1905
	1906	# transform the coordinates
	1907	proc XformAtomsCoord {phase numberList w1} {
[536]	1908	global expgui expmap
	1909	if {[lindex $expmap(phasetype) [expr {$phase - 1}]] == 4} {
	1910	set cmd mmatominfo
	1911	} else {
	1912	set cmd atominfo
	1913	}
[254]	1914	# get the matrix
	1915	foreach v {x y z} {
	1916	foreach o {x y z} {
	1917	set matrix(${v}${o}) [$w1.e${v}${o} get]
	1918	}
	1919	set matrix(${v}) [$w1.e${v} get]
	1920	}
	1921	foreach atom $numberList {
	1922	foreach v {x y z} {
[536]	1923	set $v [$cmd $phase $atom $v]
[254]	1924	}
	1925	foreach v {x y z} {
	1926	set new$v $matrix(${v})
	1927	foreach o {x y z} {
	1928	set new$v [expr [set new$v] + $matrix(${v}${o})*[set $o]]
	1929	}
[536]	1930	$cmd $phase $atom $v set [set new$v]
[905]	1931	RecordMacroEntry "$cmd $phase $atom $v set [set new$v]" 0
[254]	1932	}
	1933	incr expgui(changed)
	1934	}
[905]	1935	RecordMacroEntry "incr expgui(changed)" 0
[865]	1936	# update multiplicities for the phase
	1937	set parent [winfo toplevel $w1]
	1938	ResetMultiplicities $phase $parent
	1939	SelectOnePhase $phase
	1940	MyMessageBox -parent $parent -type OK -default ok -title "Transform applied" \
	1941	-message "The coordinates of atoms [CompressList $numberList] have been transformed"
	1942	# UpdateAtomLine $numberList $phase
	1943	destroy $parent
[254]	1944	}
	1945
	1946	# set the occupancies to a single value
	1947	proc XformAtomsOcc {phase numberList w2} {
[536]	1948	global expgui expmap
	1949	if {[lindex $expmap(phasetype) [expr {$phase - 1}]] == 4} {
	1950	set cmd mmatominfo
	1951	} else {
	1952	set cmd atominfo
	1953	}
[254]	1954	# get the value
	1955	set val [$w2.e get]
	1956	foreach atom $numberList {
[536]	1957	$cmd $phase $atom frac set $val
[905]	1958	RecordMacroEntry "$cmd $phase $atom frac set $val" 0
[254]	1959	incr expgui(changed)
	1960	}
[905]	1961	RecordMacroEntry "incr expgui(changed)" 0
[536]	1962	UpdateAtomLine $numberList $phase
[254]	1963	}
	1964
	1965	# transform Uiso or Uij; if anisotropic set Uequiv to Uij
	1966	proc XformAtomsU {phase numberList w2} {
	1967	global expgui
[905]	1968	set istart $expgui(changed)
[254]	1969	if {$w2 == "iso"} {
	1970	foreach atom $numberList {
	1971	if {[atominfo $phase $atom temptype] != "I"} {
	1972	atominfo $phase $atom temptype set I
[905]	1973	RecordMacroEntry "atominfo $phase $atom temptype set I" 0
[487]	1974	incr expgui(changed)
[254]	1975	}
	1976	}
	1977	} elseif {$w2 == "aniso"} {
	1978	foreach atom $numberList {
	1979	if {[atominfo $phase $atom temptype] == "I"} {
	1980	atominfo $phase $atom temptype set A
[905]	1981	RecordMacroEntry "atominfo $phase $atom temptype set A" 0
[487]	1982	incr expgui(changed)
[254]	1983	}
	1984	}
	1985	} else {
	1986	# get the value
	1987	set val [$w2.e get]
	1988	foreach atom $numberList {
[536]	1989	global expmap
	1990	if {[lindex $expmap(phasetype) [expr {$phase - 1}]] == 4} {
	1991	mmatominfo $phase $atom Uiso set $val
[905]	1992	RecordMacroEntry "mmatominfo $phase $atom Uiso set $val" 0
[536]	1993	} elseif {[atominfo $phase $atom temptype] == "I"} {
[254]	1994	atominfo $phase $atom Uiso set $val
[905]	1995	RecordMacroEntry "atominfo $phase $atom Uiso set $val" 0
[254]	1996	} else {
[905]	1997	foreach var {U11 U22 U33} {
	1998	atominfo $phase $atom $var set $val
	1999	RecordMacroEntry "atominfo $phase $atom $var set $val" 0
	2000	}
	2001	foreach var {U12 U13 U23} {
	2002	atominfo $phase $atom $var set 0.0
	2003	RecordMacroEntry "atominfo $phase $atom $var set 0.0" 0
	2004	}
[254]	2005	}
	2006	incr expgui(changed)
	2007	}
	2008	}
[905]	2009	if {$istart != $expgui(changed)} {RecordMacroEntry "incr expgui(changed)" 0}
[536]	2010	UpdateAtomLine $numberList $phase
[254]	2011	}
	2012
	2013	# confirm and erase atoms
	2014	proc EraseAtoms {phase numberList w2} {
	2015	global expgui
	2016	if {[llength $numberList] <= 0} return
	2017	# make a list of atoms
	2018	foreach atom $numberList {
	2019	append atomlist "\n\t$atom [atominfo $phase $atom label]"
	2020	}
	2021	set msg "OK to remove the following [llength $numberList] atoms from phase $phase:$atomlist"
	2022	set val [MyMessageBox -parent $w2 -type okcancel -icon warning \
	2023	-default cancel -title "Confirm Erase" -message $msg]
	2024	if {$val == "ok"} {
	2025	foreach atom $numberList {
	2026	EraseAtom $atom $phase
[905]	2027	RecordMacroEntry "EraseAtom $atom $phase" 0
[254]	2028	incr expgui(changed)
	2029	}
[905]	2030	RecordMacroEntry "incr expgui(changed)" 0
[254]	2031	mapexp
[905]	2032	RecordMacroEntry "mapexp" 0
[536]	2033	DisplayAllAtoms $phase
[254]	2034	destroy $w2
	2035	}
	2036	}
	2037
[447]	2038	#----------- more Add Phase routines (import) -------------------------------
[268]	2039	proc ImportPhase {format np} {
	2040	global expgui
[905]	2041	if {[llength $expgui(extensions_$format)] == 1} {
[920]	2042	lappend typelist [list $format $expgui(extensions_$format)]
[905]	2043	} else {
	2044	foreach item $expgui(extensions_$format) {
	2045	lappend typelist [list "All $format" $item]
	2046	lappend typelist [list "$format $item" $item]
	2047	}
[268]	2048	}
	2049	lappend typelist [list "All files" *]
	2050	set file [tk_getOpenFile -parent $np -filetypes $typelist]
	2051	if {![file exists $file]} return
	2052	# read in the file
	2053	set input [$expgui(proc_$format) $file]
	2054	catch {
	2055	$np.bf.b1 config -text "Continue" -command "addphase $np; AddAtomsList"
	2056	bind $np <Return> "addphase $np; AddAtomsList"
	2057	}
	2058	catch {
	2059	$np.t1 delete 0 end
	2060	$np.t1 insert end "from $file"
	2061	}
	2062	$np.t2 delete 0 end
	2063	$np.t2 insert end [lindex $input 0]
	2064	foreach i {.e1a .e1b .e1c .e2a .e2b .e2g} val [lindex $input 1] {
	2065	$np.f$i delete 0 end
	2066	$np.f$i insert end $val
	2067	}
	2068	set expgui(coordList) [lindex $input 2]
[284]	2069	set msg [lindex $input 3]
	2070	if {$msg != ""} {
[378]	2071	catch {destroy $np.msg}
	2072	grid [label $np.msg -text $msg -fg red -anchor center -bd 4 -relief raised] \
	2073	-column 0 -columnspan 99 -row 20 -sticky ew
[284]	2074	}
[268]	2075	}
	2076
[379]	2077	proc ImportAtoms {format top phase} {
[268]	2078	global expgui
[905]	2079	if {[llength $expgui(extensions_$format)] == 1} {
[921]	2080	lappend typelist [list $format $expgui(extensions_$format)]
[905]	2081	} else {
	2082	foreach item $expgui(extensions_$format) {
	2083	lappend typelist [list "All $format" $item]
	2084	lappend typelist [list "$format $item" $item]
	2085	}
[268]	2086	}
	2087	lappend typelist [list "All files" *]
	2088	set file [tk_getOpenFile -parent $top -filetypes $typelist]
	2089	if {![file exists $file]} return
[536]	2090	# disable during read
	2091	catch {
	2092	foreach b "$top.b1 $top.b2 $top.fr.b3" {
	2093	$b config -state disabled
	2094	}
	2095	}
[268]	2096	# read in the file
	2097	set input [$expgui(proc_$format) $file]
	2098	# add atoms to table
	2099	foreach item [lindex $input 2] {
	2100	set row [MakeAddAtomsRow $top]
	2101	set np $top.canvas.fr
	2102	foreach val $item w {n x y z t o u} {
	2103	if {$val != ""} {
	2104	$np.e${row}$w delete 0 end
	2105	$np.e${row}$w insert end $val
	2106	}
	2107	}
	2108	}
[379]	2109	# sort the atoms by number, so that empty entries are at the bottom
	2110	sortAddAtoms $phase $top number
[536]	2111	# reenable
	2112	catch {
	2113	foreach b "$top.b1 $top.b2 $top.fr.b3" {
	2114	$b config -state normal
	2115	}
	2116	}
[268]	2117	}
	2118
	2119	proc AddAtomsList {} {
	2120	global expgui expmap
[378]	2121	# skip if we aborted out of addphase
	2122	if {$expgui(oldphaselist) == -1} return
[268]	2123	# find the new phase
	2124	set phase {}
	2125	foreach p $expmap(phaselist) {
	2126	if {[lsearch $expgui(oldphaselist) $p] == -1} {
	2127	set phase $p
	2128	break
	2129	}
	2130	}
	2131	if {$phase == ""} return
	2132	MakeAddAtomsBox $phase $expgui(coordList)
	2133	}
	2134
	2135	# get the input formats by sourcing files named import_*.tcl
	2136	proc GetImportFormats {} {
	2137	global expgui tcl_platform
	2138	# only needs to be done once
	2139	if [catch {set expgui(importFormatList)}] {
	2140	set filelist [glob -nocomplain [file join $expgui(scriptdir) import_*.tcl]]
	2141	foreach file $filelist {
[641]	2142	set description ""
[268]	2143	source $file
[641]	2144	if {$description != ""} {
	2145	lappend expgui(importFormatList) $description
	2146	if {$tcl_platform(platform) == "unix"} {
	2147	set extensions "[string tolower $extensions] [string toupper $extensions]"
	2148	}
	2149	set expgui(extensions_$description) $extensions
	2150	set expgui(proc_$description) $procname
[268]	2151	}
	2152	}
	2153	}
	2154	}
	2155
	2156	proc MakeReplacePhaseBox {} {
	2157	global expmap expgui tcl_platform
	2158
	2159	set expgui(coordList) {}
	2160	# ignore the command if no phase is selected
	2161	foreach p {1 2 3 4 5 6 7 8 9} {
	2162	if {[lsearch $expmap(phaselist) $expgui(curPhase)] == -1} {
	2163	return
	2164	}
	2165	}
	2166
	2167	set top .newphase
	2168	catch {destroy $top}
	2169	toplevel $top
[321]	2170	bind $top <Key-F1> "MakeWWWHelp expgui2.html replacephase"
[268]	2171
	2172	grid [label $top.l1 -text "Replacing phase #$expgui(curPhase)" \
	2173	-bg yellow -anchor center] -column 0 -columnspan 8 -row 0 -sticky ew
	2174	grid [label $top.l3a -text "Current Space Group: "] \
	2175	-column 0 -row 2 -columnspan 2 -sticky e
	2176	grid [label $top.l3b -text [phaseinfo $expgui(curPhase) spacegroup]\
	2177	-bd 4 -relief groove] \
	2178	-column 2 -row 2 -sticky ew
	2179	grid [label $top.l4 -text "New Space Group: "] \
	2180	-column 0 -row 3 -columnspan 2 -sticky e
	2181	grid [entry $top.t2 -width 12] -column 2 -row 3 -sticky w
	2182	grid [radiobutton $top.r1 -text "Reenter current atoms"\
	2183	-variable expgui(DeleteAllAtoms) -value 0] \
	2184	-column 1 -row 4 -columnspan 8 -sticky w
	2185	grid [radiobutton $top.r2 -text "Delete current atoms" \
	2186	-variable expgui(DeleteAllAtoms) -value 1] \
	2187	-column 1 -row 5 -columnspan 8 -sticky w
	2188
	2189	grid [frame $top.f -bd 4 -relief groove] \
	2190	-column 3 -row 2 -columnspan 3 -rowspan 4
	2191	set col -1
	2192	foreach i {a b c} {
	2193	grid [label $top.f.l1$i -text " $i "] -column [incr col] -row 1
	2194	grid [entry $top.f.e1$i -width 12] -column [incr col] -row 1
	2195	$top.f.e1$i delete 0 end
	2196	$top.f.e1$i insert 0 [phaseinfo $expgui(curPhase) $i]
	2197	}
	2198	set col -1
	2199	foreach i {a b g} var {alpha beta gamma} {
[413]	2200	grid [label $top.f.l2$i -text $i] -column [incr col] -row 2
	2201	set font [$top.f.l2$i cget -font]
	2202	$top.f.l2$i config -font "Symbol [lrange $font 1 end]"
[268]	2203	grid [entry $top.f.e2$i -width 12] -column [incr col] -row 2
	2204	$top.f.e2$i delete 0 end
	2205	$top.f.e2$i insert 0 [phaseinfo $expgui(curPhase) $var]
	2206	}
	2207
	2208	grid [button $top.b1 -text Continue \
	2209	-command "replacephase1 $top $expgui(curPhase)"] \
	2210	-column 0 -row 6 -sticky w
	2211	bind $top <Return> "replacephase1 $top $expgui(curPhase)"
	2212	grid [button $top.b2 -text Cancel \
	2213	-command "destroy $top"] -column 1 -row 6 -sticky w
[321]	2214	grid [button $top.help -text Help -bg yellow \
	2215	-command "MakeWWWHelp expgui2.html replacephase"] \
	2216	-column 2 -row 6
[268]	2217
	2218	# get the input formats if not already defined
	2219	GetImportFormats
	2220	if {[llength $expgui(importFormatList)] > 0} {
	2221	grid [frame $top.fr -bd 4 -relief groove] \
	2222	-column 2 -row 6 -columnspan 8 -sticky e
	2223	grid [button $top.fr.b3 -text "Import phase from: " \
	2224	-command "ImportPhase \$expgui(importFormat) $top"] \
	2225	-column 0 -row 0 -sticky e
[553]	2226	set menu [eval tk_optionMenu $top.fr.b4 expgui(importFormat) \
	2227	$expgui(importFormatList)]
	2228	for {set i 0} {$i <= [$menu index end]} {incr i} {
[754]	2229	$menu entryconfig $i -command "ImportPhase \$expgui(importFormat) $top"
[553]	2230	}
[268]	2231	grid $top.fr.b4 -column 1 -row 0 -sticky w
	2232	grid rowconfig $top.fr 0 -pad 10
	2233	grid columnconfig $top.fr 0 -pad 10
	2234	grid columnconfig $top.fr 1 -pad 10
[284]	2235	# grid columnconfig $top 4 -weight 1
	2236	grid columnconfig $top 2 -weight 1
[268]	2237	}
	2238
	2239	wm title $top "Replace phase $expgui(curPhase)"
	2240
[326]	2241	# set grab, etc.
[268]	2242	putontop $top
	2243
	2244	tkwait window $top
	2245
[326]	2246	# fix grab...
[268]	2247	afterputontop
	2248	}
	2249
	2250	proc replacephase1 {top phase} {
	2251	# validate cell & space group & save to pass
	2252	global expgui expmap
	2253	set expgui(SetAddAtomsScroll) 0
	2254	# validate the input
	2255	set err {}
	2256	set spg [$top.t2 get]
	2257	if {[string trim $spg] == ""} {
	2258	append err " Space group cannot be blank\n"
	2259	}
	2260	set cell {}
	2261	foreach i {a b c a b g} lbl {a b c alpha beta gamma} n {1 1 1 2 2 2} {
	2262	set $lbl [$top.f.e${n}$i get]
	2263	if {[string trim [set $lbl]] == ""} {
	2264	append err " $lbl cannot be blank\n"
	2265	} elseif {[catch {expr [set $lbl]}]} {
	2266	append err " [set $lbl] is not valid for $lbl\n"
	2267	}
	2268	lappend cell [set $lbl]
	2269	}
	2270
	2271	if {$err != ""} {
[383]	2272	MyMessageBox -parent $top -title "Replace Phase Error" -icon warning \
	2273	-message "The following error(s) were found in your input:\n$err"
[268]	2274	return
	2275	}
	2276
	2277	# check the space group
	2278	set fp [open spg.in w]
	2279	puts $fp "N"
	2280	puts $fp "N"
	2281	puts $fp $spg
	2282	puts $fp "Q"
	2283	close $fp
	2284	global tcl_platform
	2285	catch {
	2286	if {$tcl_platform(platform) == "windows"} {
	2287	exec [file join $expgui(gsasexe) spcgroup.exe] < spg.in >& spg.out
	2288	} else {
	2289	exec [file join $expgui(gsasexe) spcgroup] < spg.in >& spg.out
	2290	}
	2291	}
	2292	set fp [open spg.out r]
	2293	set out [read $fp]
	2294	close $fp
	2295	# attempt to parse out the output (fix up if parse did not work)
	2296	if {[regexp "space group symbol.>(.)Enter a new space group symbol" \
	2297	$out a b ] != 1} {set b $out}
	2298	if {[string first Error $b] != -1} {
	2299	# got an error, show it
	2300	ShowBigMessage \
	2301	$top.error \
	2302	"Error processing space group\nReview error message below" \
[447]	2303	$b OK "" 1
[268]	2304	return
	2305	} else {
	2306	# show the result and confirm
	2307	set opt [ShowBigMessage \
	2308	$top.check \
	2309	"Check the symmetry operators in the output below" \
	2310	$b \
	2311	{Continue Redo} ]
	2312	if {$opt > 1} return
	2313	}
	2314	file delete spg.in spg.out
	2315	# draw coordinates box
	2316	eval destroy [winfo children $top]
	2317	grid [label $top.l1 -relief groove -bd 4 -anchor center\
	2318	-text "Atom list for phase #$phase"] \
	2319	-column 0 -row 0 \
	2320	-sticky we -columnspan 10
	2321	grid [canvas $top.canvas \
	2322	-scrollregion {0 0 5000 500} -width 0 -height 250 \
	2323	-yscrollcommand "$top.scroll set"] \
	2324	-column 0 -row 2 -columnspan 4 -sticky nsew
	2325	grid columnconfigure $top 3 -weight 1
	2326	grid rowconfigure $top 2 -weight 1
	2327	grid rowconfigure $top 1 -pad 5
	2328	scrollbar $top.scroll \
	2329	-command "$top.canvas yview"
	2330	frame $top.canvas.fr
	2331	$top.canvas create window 0 0 -anchor nw -window $top.canvas.fr
	2332
	2333	set np $top.canvas.fr
	2334	set row 0
	2335	set col 0
[379]	2336	grid [label $np.l_${row}0 -text " # "] -column $col -row $row
	2337	foreach i {Atom\ntype Name x y z Occ Uiso} \
	2338	var {type name x y z occ uiso} {
	2339	grid [button $np.l_${row}$i -text $i -padx 0 -pady 0 \
	2340	-command "sortAddAtoms $phase $top $var"] \
	2341	-column [incr col] -row $row -sticky nsew
[268]	2342	}
[379]	2343	grid [label $np.l_${row}Use -text Use\nFlag] -column [incr col] -row $row
[268]	2344
	2345	# add the old atoms, if appropriate
	2346	if {!$expgui(DeleteAllAtoms)} {
	2347	# loop over all atoms
	2348	foreach atom $expmap(atomlist_$phase) {
	2349	set row [MakeAddAtomsRow $top]
	2350	# add all atoms in the current phase to the list
	2351	foreach w {n x y z t o} var {label x y z type frac} {
	2352	$np.e${row}$w delete 0 end
	2353	$np.e${row}$w insert end [atominfo $phase $atom $var]
	2354	}
	2355	$np.e${row}u delete 0 end
	2356	if {[atominfo $phase $atom temptype] == "I"} {
	2357	$np.e${row}u insert end [atominfo $phase $atom Uiso]
	2358	} else {
	2359	$np.e${row}u insert end [expr ( \
	2360	[atominfo $phase $atom U11] + \
	2361	[atominfo $phase $atom U22] + \
	2362	[atominfo $phase $atom U33]) / 3.]
	2363	}
	2364	}
	2365	}
	2366
	2367	# add coordinates that have been read in, if any
	2368	foreach item $expgui(coordList) {
	2369	set row [MakeAddAtomsRow $top]
	2370	foreach val $item w {n x y z t o u} {
	2371	if {$val != ""} {
	2372	$np.e${row}$w delete 0 end
	2373	$np.e${row}$w insert end $val
	2374	}
	2375	}
	2376	}
	2377	# a blank spot in the table
	2378	MakeAddAtomsRow $top
	2379
	2380	bind $top <Configure> "SetAddAtomsScroll $top"
	2381	grid rowconfigure $top 3 -min 10
	2382	grid [button $top.b1 -text "Continue"\
	2383	-command "replacephase2 $phase $top [list $spg] [list $cell]"] \
	2384	-column 0 -row 5 -sticky w
	2385	bind $top <Return> "replacephase2 $phase $top [list $spg] [list $cell]"
	2386	grid [button $top.b2 -text Cancel \
	2387	-command "destroy $top"] -column 1 -row 5 -sticky w
	2388	if {[llength $expgui(importFormatList)] > 0} {
	2389	grid [frame $top.fr -bd 4 -relief groove] \
	2390	-column 3 -row 5 -columnspan 2 -sticky e
	2391	grid [button $top.fr.b3 -text "Import atoms from: " \
[379]	2392	-command "ImportAtoms \$expgui(importFormat) $top $phase"] \
[268]	2393	-column 0 -row 0 -sticky e
[553]	2394	set menu [eval tk_optionMenu $top.fr.b4 expgui(importFormat) \
	2395	$expgui(importFormatList)]
	2396	for {set i 0} {$i <= [$menu index end]} {incr i} {
	2397	$menu entryconfig $i -command "ImportAtoms \$expgui(importFormat) $top $phase"
	2398	}
[268]	2399	grid $top.fr.b4 -column 1 -row 0 -sticky w
	2400	grid rowconfig $top.fr 0 -pad 10
	2401	grid columnconfig $top.fr 0 -pad 10
	2402	grid columnconfig $top.fr 1 -pad 10
	2403	}
	2404
	2405	grid [button $top.b3 -text "More atom boxes" \
	2406	-command "MakeAddAtomsRow $top"] -column 3 \
	2407	-columnspan 2 -row 4 -sticky e
	2408
	2409	wm title $top "Replacing phase: Enter atoms"
	2410	SetAddAtomsScroll $top
	2411
[326]	2412	# fix grab for old window
[268]	2413	afterputontop
[326]	2414	# set grab, etc.
[268]	2415	putontop $top
	2416	}
	2417
	2418	proc replacephase2 {phase top spg cell} {
[905]	2419	global expgui expmap
[268]	2420	# validate coordinates
	2421	set np $top.canvas.fr
[536]	2422	# validate the atoms info
	2423	set atomlist [ValidateAtomsBox $top $np]
[553]	2424	if {$atomlist == ""} return
[268]	2425
	2426	pleasewait "updating phase"
[905]	2427	replacephase3 $phase [list $spg] [list $cell] [list $atomlist]
[268]	2428
[447]	2429	set err 0
[536]	2430	if {[llength $atomlist] != [llength $expmap(atomlist_$phase))]} {
[447]	2431	set err 1
	2432	}
[268]	2433	if {$errmsg != ""} {
	2434	append errmsg "\n" $out
[447]	2435	set err 1
[268]	2436	} else {
	2437	set errmsg $out
	2438	}
	2439	donewait
[447]	2440	if {$expgui(showexptool) \|\| $err} {
	2441	set msg "Please review the result from adding the atom(s)"
	2442	if {$err} {append msg "\nIt appears an error occurred!"}
	2443	ShowBigMessage $top $msg $errmsg OK "" $err
[321]	2444	}
[668]	2445	# set the powpref warning (2 = required)
	2446	set expgui(needpowpref) 2
	2447	set msg "A phase was replaced"
	2448	if {[string first $msg $expgui(needpowpref_why)] == -1} {
	2449	append expgui(needpowpref_why) "\t$msg\n"
	2450	}
[268]	2451	destroy $top
	2452	}
	2453
[905]	2454
[921]	2455	proc replacephase3 {phase spg cell atomlist} {
[905]	2456	global expgui expmap
	2457	# replace spacegroup and cell
	2458	phaseinfo $phase spacegroup set $spg
	2459	RecordMacroEntry "phaseinfo $phase spacegroup set [list $spg]" 0
	2460	foreach val $cell var {a b c alpha beta gamma} {
	2461	phaseinfo $phase $var set $val
	2462	RecordMacroEntry "phaseinfo $phase $var set $val" 0
	2463	}
	2464	incr expgui(changed)
	2465	# delete all atoms
	2466	foreach i $expmap(atomlist_$phase) {
	2467	EraseAtom $i $phase
	2468	RecordMacroEntry "EraseAtom $i $phase" 0
	2469	incr expgui(changed)
	2470	}
	2471	RecordMacroEntry "incr expgui(changed)" 0
	2472	# write new atoms from table as input to exptool
	2473	set errmsg [runAddAtoms $phase $atomlist]
	2474	RecordMacroEntry "runAddAtoms $phase [list $atomlist]" 0
	2475	}
	2476
[379]	2477	proc sortAddAtoms {phase top sortvar} {
	2478	global expgui
	2479	set np $top.canvas.fr
	2480	set validlist {}
	2481	set invalidlist {}
	2482	set row 0
	2483	while {![catch {grid info $np.e[incr row]t}]} {
	2484	set valid 1
	2485	set line $row
	2486	if !{$expgui(UseAtom$row)} {set valid 0}
	2487	lappend line $expgui(UseAtom$row)
	2488	if {[set type [string trim [$np.e${row}t get]]] == ""} {set valid 0}
	2489	lappend line [string trim [$np.e${row}t get]]
	2490	lappend line [string trim [$np.e${row}n get]]
	2491	foreach i {x y z o u} {
	2492	set tmp [string trim [$np.e${row}$i get]]
	2493	lappend line $tmp
	2494	if {$tmp == "" \|\| [catch {expr $tmp}]} {set valid 0}
	2495	}
	2496	if {$valid} {
	2497	lappend validlist $line
	2498	} else {
	2499	lappend invalidlist $line
	2500	}
	2501	}
	2502	switch $sortvar {
	2503	type {set sortlist [lsort -index 2 -dictionary $validlist]}
	2504	name {set sortlist [lsort -index 3 -dictionary $validlist]}
	2505	x {set sortlist [lsort -index 4 -real $validlist]}
	2506	y {set sortlist [lsort -index 5 -real $validlist]}
	2507	z {set sortlist [lsort -index 6 -real $validlist]}
	2508	occ {set sortlist [lsort -index 7 -real $validlist]}
	2509	uiso {set sortlist [lsort -index 8 -real $validlist]}
	2510	default {set sortlist $validlist}
	2511	}
	2512
	2513	if {[llength $invalidlist] > 0} {append sortlist " $invalidlist"}
	2514	set row 0
	2515	foreach line $sortlist {
	2516	incr row
	2517	set expgui(UseAtom$row) [lindex $line 1]
	2518	foreach item [lrange $line 2 end] \
	2519	var {t n x y z o u} {
	2520	$np.e${row}$var delete 0 end
	2521	$np.e${row}$var insert end $item
	2522	}
	2523	}
	2524	}
[694]	2525
	2526	proc EditInstFile {"filename {}"} {
	2527	global expgui
	2528	# on the first call, load the commands
	2529	if {[catch {
	2530	if {[info procs instMakeWindow] == ""} {
	2531	source [file join $expgui(scriptdir) instedit.tcl]
	2532	}
	2533	} errmsg]} {
	2534	MyMessageBox -parent . -title "Load error" \
	2535	-message "Unexpected error while sourcing file instedit.tcl: $errmsg" \
	2536	-icon error
	2537	}
	2538	instMakeWindow $filename
	2539	}
	2540
[847]	2541	# load a list of Origin 1/2 space groups
	2542	proc GetOrigin12List {} {
	2543	# don't need to read the file twice
	2544	if {[array names ::Origin1list] != ""} return
	2545	set line {}
	2546	set fp1 [open [file join $::expgui(scriptdir) spacegrp.ref] r]
	2547	while {[lindex $line 1] != 230} {
	2548	if {[gets $fp1 line] < 0} break
	2549	}
	2550	while {[gets $fp1 line] >= 0} {
[853]	2551	set key [string tolower [lindex $line 8]]
[847]	2552	regsub -all " " $key "" key
	2553	regsub -- "-3" $key "3" key
	2554	if {$key != ""} {
[853]	2555	# puts "$key -- [lindex $line 1] [lindex $line 8] [lindex $line 9]"
[847]	2556	set ::Origin1list($key) [lindex $line 9]
	2557	}
	2558	}
	2559	close $fp1
	2560	}
	2561
	2562	# get the shift to be added to origin 1 coordinates to obtain origin 2 settings
	2563	proc GetOrigin1Shift {phase} {
	2564	GetOrigin12List
[853]	2565	set spg [string tolower [phaseinfo $phase spacegroup]]
[847]	2566	regsub -all " " $spg "" spg
	2567	regsub -- "-3" $spg "3" spg
	2568	if {[catch {set shift $::Origin1list($spg)}]} {
	2569	return ""
	2570	} else {
	2571	return $shift
	2572	}
	2573	}
	2574
[849]	2575	proc XformAtoms2Origin2 {phase numberList w1 shift} {
	2576	global expgui expmap
	2577	set parent [winfo toplevel $w1]
	2578	if {[llength $numberList] != [llength $expmap(atomlist_$phase)]} {
	2579	# not all atoms were selected in phase -- do a sanity check
	2580	set msg {You have selected only some atoms to be shifted. Do you want to shift all atoms or only the selected atoms?}
	2581	set val [MyMessageBox -parent $parent -icon warning \
	2582	-type "{Use all} {Use Selection}" -default "use all" \
	2583	-title "Shift all" -message $msg]
[853]	2584	# puts "$phase $numberList $w1 $shift"
[849]	2585	if {$val == "use all"} {set numberList $expmap(atomlist_$phase)}
	2586	}
	2587	if {[lindex $expmap(phasetype) [expr {$phase - 1}]] == 4} {
	2588	set cmd mmatominfo
	2589	} else {
	2590	set cmd atominfo
	2591	}
	2592	foreach atom $numberList {
	2593	foreach v {x y z} vs $shift {
	2594	set c [$cmd $phase $atom $v]
	2595	$cmd $phase $atom $v set [expr {$c + $vs}]
[905]	2596	RecordMacroEntry "$cmd $phase $atom $v set [expr {$c + $vs}]" 0
[849]	2597	}
	2598	incr expgui(changed)
	2599	}
	2600
[905]	2601	RecordMacroEntry "incr expgui(changed)" 0
[865]	2602	ResetMultiplicities $phase $parent
	2603	SelectOnePhase $phase
[849]	2604	MyMessageBox -parent $parent -type OK -default ok -title "Shift applied" \
[865]	2605	-message "A shift of \"$shift\" has been added to coordinates of atoms [CompressList $numberList]"
	2606	# UpdateAtomLine $numberList $phase
[849]	2607	destroy $parent
	2608	}
[865]	2609
	2610	# reset the site multiplicities using the EXPEDT program
	2611	proc ResetMultiplicities {phase parent} {
[905]	2612	global expgui
	2613	set errmsg [RunResetMultiplicities $phase]
	2614	RecordMacroEntry "RunResetMultiplicities $phase" 0
	2615
	2616	if {$expgui(showexptool) \|\| $errmsg != ""} {
	2617	if {$errmsg != ""} {
	2618	set err 1
	2619	append errmsg "\n" $expgui(exptoolout)
	2620	} else {
	2621	set err 0
	2622	set errmsg $expgui(exptoolout)
	2623	}
	2624	set msg "Please review the result from listing the phase."
	2625	if {$errmsg != ""} {append msg "\nIt appears an error occurred!"}
	2626	ShowBigMessage $parent.msg $msg $errmsg OK "" $err
	2627	}
	2628	}
	2629	proc RunResetMultiplicities {phase} {
[865]	2630	global expgui tcl_platform
	2631	set input [open resetmult.inp w]
	2632	puts $input "Y"
	2633	puts $input "l a p $phase"
	2634	puts $input "l"
	2635	puts $input "x x x"
	2636	puts $input "x"
	2637	close $input
	2638	# Save the current exp file
	2639	savearchiveexp
	2640	# disable the file changed monitor
	2641	set expgui(expModifiedLast) 0
	2642	set expnam [file root [file tail $expgui(expfile)]]
	2643	set err [catch {
	2644	if {$tcl_platform(platform) == "windows"} {
	2645	exec [file join $expgui(gsasexe) expedt.exe] $expnam < resetmult.inp >& resetmult.out
	2646	} else {
	2647	exec [file join $expgui(gsasexe) expedt] $expnam < resetmult.inp >& resetmult.out
	2648	}
	2649	} errmsg]
	2650	loadexp $expgui(expfile)
[905]	2651	set fp [open resetmult.out r]
	2652	set out [read $fp]
	2653	close $fp
	2654	set expgui(exptoolout) $out
	2655	catch {file delete resetmult.inp resetmult.out}
	2656	if {$err} {
	2657	return $errmsg
	2658	} else {
	2659	return ""
[865]	2660	}
	2661	}
	2662
	2663	# default values
[458]	2664	set newhist(insttype) {}
[447]	2665	set newhist(dummy) 0
[668]	2666	set newhist(instfiletext) {}

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