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source: trunk/gui/scripts/molvisviewer.tcl @ 5135

Last change on this file since 5135 was 5135, checked in by ldelgass, 10 years ago
Fix command sequence in molvisviewer
File size: 73.4 KB

Rev	Line
[5015]	1	# -- mode: tcl; indent-tabs-mode: nil --
[1373]	2
[609]	3	# ----------------------------------------------------------------------
	4	# COMPONENT: molvisviewer - view a molecule in 3D
	5	#
	6	# This widget brings up a 3D representation of a molecule
	7	# It connects to the Molvis server running on a rendering farm,
	8	# transmits data, and displays the results.
	9	# ======================================================================
	10	# AUTHOR: Michael McLennan, Purdue University
[3177]	11	# Copyright (c) 2004-2012 HUBzero Foundation, LLC
[609]	12	#
	13	# See the file "license.terms" for information on usage and
	14	# redistribution of this file, and for a DISCLAIMER OF ALL WARRANTIES.
	15	# ======================================================================
	16	package require Itk
	17	package require BLT
	18	package require Img
	19
	20	option add *MolvisViewer.width 4i widgetDefault
	21	option add *MolvisViewer.height 4i widgetDefault
	22	option add *MolvisViewer.foreground black widgetDefault
[676]	23	option add MolvisViewer.font --helvetica-medium-r-normal--12- widgetDefault
[609]	24
[919]	25	# must use this name -- plugs into Rappture::resources::load
	26	proc MolvisViewer_init_resources {} {
	27	Rappture::resources::register \
[1929]	28	molvis_server Rappture::MolvisViewer::SetServerList
[919]	29	}
	30
[1421]	31	set debug 0
[919]	32	proc debug { args } {
	33	global debug
	34	if { $debug } {
[1929]	35	puts stderr "[info level -1]: $args"
[919]	36	}
	37	}
	38
[609]	39	itcl::class Rappture::MolvisViewer {
[919]	40	inherit Rappture::VisViewer
	41
[609]	42	itk_option define -device device Device ""
	43
[1711]	44	private variable _icon 0
[2688]	45	private variable _getimage 0
[2744]	46	private variable _mevent; # info used for mouse event operations
	47	private variable _rocker; # info used for rock operations
	48	private variable _dlist ""; # list of dataobj objects
	49	private variable _dataobjs; # data objects on server
[1711]	50	private variable _dobj2transparency;# maps dataobj => transparency
[2744]	51	private variable _dobj2raise; # maps dataobj => raise flag 0/1
[1711]	52
[2744]	53	private variable _active; # array of active models.
[5015]	54	private variable _obj2models; # array containing list of models
[1929]	55	# for each data object.
[1711]	56	private variable _view
	57	private variable _click
	58
	59	private variable _model
	60	private variable _mlist
[1943]	61	private variable _mrep "ballnstick"
[1711]	62
	63	private variable _imagecache
	64	private variable _state
[5015]	65	private variable _labels "default"
[1711]	66	private variable _cacheid ""
	67	private variable _cacheimage ""
[5015]	68	private variable _first ""
[1711]	69
[5015]	70	private common _settings ; # Array of settings for all known
[1929]	71	# widgets
[1711]	72	private variable _initialized
	73
[2744]	74	private common _downloadPopup; # Download options from popup
	75	private variable _pdbdata; # PDB data from run file sent to pymol
[1711]	76	private common _hardcopy
	77	private variable _nextToken 0
	78	private variable _resizePending 0;
[2635]	79	private variable _updatePending 0;
	80	private variable _rotatePending 0;
[1711]	81	private variable _width
	82	private variable _height
[5015]	83	private variable _reset 1; # Restore camera settings
[2744]	84	private variable _cell 0; # Restore camera settings
[1711]	85
[3330]	86	constructor { servers args } {
	87	Rappture::VisViewer::constructor $servers
[1287]	88	} {
[1929]	89	# defined below
[919]	90	}
[1287]	91	destructor {
[1929]	92	# defined below
[919]	93	}
[935]	94	public proc SetServerList { namelist } {
[1929]	95	Rappture::VisViewer::SetServerList "pymol" $namelist
[935]	96	}
[1943]	97	private method BuildSettingsTab {}
[5015]	98	private method DoResize {}
	99	private method DoRotate {}
	100	private method DoUpdate {}
	101	private method EventuallyResize { w h }
	102	private method EventuallyRotate { a b c }
	103	private method EventuallyChangeSettings { args }
[1562]	104	private method GetImage { widget }
[1547]	105	private method ReceiveImage { size cacheid frame rock }
	106	private method WaitIcon { option widget }
[2688]	107	private method AddImageControls { frame widget }
	108	private method SetWaitVariable { value } {
[5015]	109	set _getimage $value
[2688]	110	}
	111	private method WaitForResponse {} {
[2744]	112	tkwait variable [itcl::scope _getimage]
	113	return $_getimage
[2688]	114	}
[1547]	115	protected method Map {}
	116	protected method Pan {option x y}
	117	protected method Rebuild { }
	118	protected method Rotate {option x y}
[3421]	119	protected method ServerCmd { string }
[1547]	120	protected method Unmap {}
	121	protected method Vmouse {option b m x y}
	122	protected method Vmouse2 {option b m x y}
	123	protected method Zoom {option {factor 10}}
	124
[919]	125	public method Connect {}
	126	public method Disconnect {}
[5015]	127	public method ResetView {}
[1547]	128	public method add {dataobj {options ""}}
	129	public method delete {args}
[919]	130	public method download {option args}
[690]	131	public method get {}
[1547]	132	public method isconnected {}
[1531]	133	public method labels {option {model "all"}}
[5015]	134	public method parameters {title args} {
	135	# do nothing
[1547]	136	}
[2688]	137
	138	private method UpdateState { args }
	139
[1718]	140	public method snap { w h }
[1995]	141	private method Opacity {option}
[1943]	142	private method SphereScale {option {models "all"} }
	143	private method StickRadius {option {models "all"} }
	144	private method OrthoProjection {option}
[2636]	145	private method Representation { {option ""} }
[1943]	146	private method CartoonTrace {option {model "all"}}
[1957]	147	private method ComputeParallelepipedVertices { dataobj }
[1943]	148	private method Cell {option}
	149	private method Rock {option}
[609]	150	}
	151
	152	itk::usual MolvisViewer {
	153	keep -background -foreground -cursor -font
	154	}
	155
	156	# ----------------------------------------------------------------------
	157	# CONSTRUCTOR
	158	# ----------------------------------------------------------------------
[3330]	159	itcl::body Rappture::MolvisViewer::constructor {servers args} {
[2671]	160	set _serverType "pymol"
	161
[1287]	162	# Register events to the dispatcher. Base class expects !rebuild
[919]	163	# event to be registered.
[648]	164
[919]	165	# Rebuild
	166	$_dispatcher register !rebuild
[1438]	167	$_dispatcher dispatch $this !rebuild "[itcl::code $this Rebuild]; list"
[1547]	168
	169	# Resize event
	170	$_dispatcher register !resize
	171	$_dispatcher dispatch $this !resize "[itcl::code $this DoResize]; list"
	172
[2688]	173	# Update state event
[2635]	174	$_dispatcher register !update
	175	$_dispatcher dispatch $this !update "[itcl::code $this DoUpdate]; list"
	176
	177	# Rotate event
	178	$_dispatcher register !rotate
	179	$_dispatcher dispatch $this !rotate "[itcl::code $this DoRotate]; list"
	180
[919]	181	# Rocker
	182	$_dispatcher register !rocker
[1943]	183	$_dispatcher dispatch $this !rocker "[itcl::code $this Rock step]; list"
[919]	184	# Mouse Event
	185	$_dispatcher register !mevent
	186	$_dispatcher dispatch $this !mevent "[itcl::code $this _mevent]; list"
[1344]	187	$_dispatcher register !pngtimeout
	188	$_dispatcher register !waiticon
[919]	189
[1284]	190	array set _downloadPopup {
[1929]	191	format draft
[1284]	192	}
	193
[919]	194	# Populate the slave interpreter with commands to handle responses from
	195	# the visualization server.
[1438]	196	$_parser alias image [itcl::code $this ReceiveImage]
[919]	197
[648]	198	set _rocker(dir) 1
[690]	199	set _rocker(client) 0
	200	set _rocker(server) 0
[648]	201	set _rocker(on) 0
[690]	202	set _state(server) 1
[772]	203	set _state(client) 1
[2628]	204	set _reset 1
[648]	205
[1438]	206	array set _view {
[1929]	207	theta 45
	208	phi 45
	209	psi 0
[2744]	210	vx 0
	211	vy 0
	212	vz 0
	213	zoom 0
	214	mx 0
	215	my 0
	216	mz 0
	217	x 0
	218	y 0
	219	z 0
	220	width 0
[1929]	221	height 0
[1220]	222	}
	223
[1277]	224	# Setup default settings for widget.
[919]	225	array set _settings [subst {
[1929]	226	$this-spherescale 0.25
	227	$this-stickradius 0.14
	228	$this-cartoontrace no
	229	$this-model ballnstick
	230	$this-modelimg [Rappture::icon ballnstick]
	231	$this-opacity 1.0
	232	$this-ortho no
	233	$this-rock no
	234	$this-showlabels no
[2744]	235	$this-showcell yes
[1929]	236	$this-showlabels-initialized no
[919]	237	}]
[5015]	238
[1545]	239	itk_component add 3dview {
[2584]	240	label $itk_component(plotarea).view -image $_image(plot) \
[1929]	241	-highlightthickness 0 -borderwidth 0
[1545]	242	} {
[1929]	243	usual
	244	ignore -highlightthickness -borderwidth -background
[1545]	245	}
[3330]	246	bind $itk_component(3dview) <Control-F1> [itcl::code $this ToggleConsole]
[1545]	247
[1375]	248	set f [$itk_component(main) component controls]
[609]	249	itk_component add reset {
[1929]	250	button $f.reset -borderwidth 1 -padx 1 -pady 1 \
[1391]	251	-highlightthickness 0 \
[1929]	252	-image [Rappture::icon reset-view] \
	253	-command [itcl::code $this ResetView]
[1391]	254	} {
	255	usual
	256	ignore -highlightthickness
[609]	257	}
[1277]	258	pack $itk_component(reset) -padx 1 -pady 2
	259	Rappture::Tooltip::for $itk_component(reset) \
[1929]	260	"Reset the view to the default zoom level"
[609]	261
	262	itk_component add zoomin {
[1929]	263	button $f.zin -borderwidth 1 -padx 1 -pady 1 \
[1391]	264	-highlightthickness 0 \
[1929]	265	-image [Rappture::icon zoom-in] \
	266	-command [itcl::code $this Zoom in]
[1391]	267	} {
	268	usual
	269	ignore -highlightthickness
[609]	270	}
[1391]	271	pack $itk_component(zoomin) -padx 2 -pady 2
[609]	272	Rappture::Tooltip::for $itk_component(zoomin) "Zoom in"
	273
	274	itk_component add zoomout {
[1929]	275	button $f.zout -borderwidth 1 -padx 1 -pady 1 \
[1391]	276	-highlightthickness 0 \
[1929]	277	-image [Rappture::icon zoom-out] \
	278	-command [itcl::code $this Zoom out]
[1391]	279	} {
	280	usual
	281	ignore -highlightthickness
[609]	282	}
[1391]	283	pack $itk_component(zoomout) -padx 2 -pady 2
[609]	284	Rappture::Tooltip::for $itk_component(zoomout) "Zoom out"
[1284]	285
[772]	286	itk_component add labels {
[1531]	287	Rappture::PushButton $f.labels \
[1929]	288	-onimage [Rappture::icon molvis-labels-view] \
	289	-offimage [Rappture::icon molvis-labels-view] \
	290	-command [itcl::code $this labels update] \
	291	-variable [itcl::scope _settings($this-showlabels)]
[690]	292	}
[1531]	293	$itk_component(labels) deselect
[1277]	294	Rappture::Tooltip::for $itk_component(labels) \
[1929]	295	"Show/hide the labels on atoms"
[5015]	296	pack $itk_component(labels) -padx 2 -pady {6 2}
[690]	297
[772]	298	itk_component add rock {
[1531]	299	Rappture::PushButton $f.rock \
[1929]	300	-onimage [Rappture::icon molvis-rock-view] \
	301	-offimage [Rappture::icon molvis-rock-view] \
[1943]	302	-command [itcl::code $this Rock toggle] \
[1929]	303	-variable [itcl::scope _settings($this-rock)]
[690]	304	}
[5015]	305	pack $itk_component(rock) -padx 2 -pady 2
[772]	306	Rappture::Tooltip::for $itk_component(rock) "Rock model back and forth"
[690]	307
[1277]	308	itk_component add ortho {
[1929]	309	label $f.ortho -borderwidth 1 -padx 1 -pady 1 \
	310	-relief "raised" -image [Rappture::icon molvis-3dpers]
[1277]	311	}
[1391]	312	pack $itk_component(ortho) -padx 2 -pady 2 -ipadx 1 -ipady 1
[1277]	313	Rappture::Tooltip::for $itk_component(ortho) \
[1929]	314	"Use orthoscopic projection"
[1277]	315
	316	bind $itk_component(ortho) <ButtonPress> \
[1943]	317	[itcl::code $this OrthoProjection toggle]
[1277]	318
[1943]	319	BuildSettingsTab
[1277]	320
[5015]	321	# HACK ALERT. Initially force a requested width of the 3dview label.
[1416]	322
	323	# It's a chicken-and-the-egg problem. The size of the 3dview label is set
	324	# from the size of the image retrieved from the server. But the size of
	325	# the image is specified by the viewport which is the size of the label.
	326	# The fly-in-the-ointment is that it takes a non-trival amount of time to
	327	# get the first image back from the server. In the meantime the idletasks
	328	# have already kicked in. We end up with a 1x1 viewport and image.
	329
[1531]	330	# So the idea is to force a ridiculously big requested width on the label
[1416]	331	# (that's why we're using the blt::table to manage the geometry). It has
	332	# to be big, because we don't know how big the user may want to stretch
[1417]	333	# the window. This at least forces the sidebarframe to give the 3dview
[1531]	334	# the maximum size available, which is perfect for an initially closed
[1417]	335	# sidebar.
[1416]	336
[1373]	337	blt::table $itk_component(plotarea) \
[1929]	338	0,0 $itk_component(3dview) -fill both -reqwidth 10000
[609]	339	#
	340	# RENDERING AREA
	341	#
	342
[648]	343	set _image(id) ""
[609]	344
	345	# set up bindings for rotation
[1277]	346	if 0 {
[1929]	347	bind $itk_component(3dview) <ButtonPress-1> \
	348	[itcl::code $this Rotate click %x %y]
	349	bind $itk_component(3dview) <B1-Motion> \
	350	[itcl::code $this Rotate drag %x %y]
	351	bind $itk_component(3dview) <ButtonRelease-1> \
	352	[itcl::code $this Rotate release %x %y]
[1277]	353	} else {
[1929]	354	bind $itk_component(3dview) <ButtonPress-1> \
	355	[itcl::code $this Vmouse click %b %s %x %y]
	356	bind $itk_component(3dview) <B1-Motion> \
	357	[itcl::code $this Vmouse drag 1 %s %x %y]
	358	bind $itk_component(3dview) <ButtonRelease-1> \
	359	[itcl::code $this Vmouse release %b %s %x %y]
[1277]	360	}
[661]	361
[1215]	362	bind $itk_component(3dview) <ButtonPress-2> \
[1929]	363	[itcl::code $this Pan click %x %y]
[1215]	364	bind $itk_component(3dview) <B2-Motion> \
[1929]	365	[itcl::code $this Pan drag %x %y]
[1215]	366	bind $itk_component(3dview) <ButtonRelease-2> \
[1929]	367	[itcl::code $this Pan release %x %y]
[1215]	368
[1228]	369	bind $itk_component(3dview) <KeyPress-Left> \
[1929]	370	[itcl::code $this Pan set -10 0]
[1228]	371	bind $itk_component(3dview) <KeyPress-Right> \
[1929]	372	[itcl::code $this Pan set 10 0]
[1228]	373	bind $itk_component(3dview) <KeyPress-Up> \
[1929]	374	[itcl::code $this Pan set 0 -10]
[1228]	375	bind $itk_component(3dview) <KeyPress-Down> \
[1929]	376	[itcl::code $this Pan set 0 10]
[1228]	377	bind $itk_component(3dview) <Shift-KeyPress-Left> \
[1929]	378	[itcl::code $this Pan set -50 0]
[1228]	379	bind $itk_component(3dview) <Shift-KeyPress-Right> \
[1929]	380	[itcl::code $this Pan set 50 0]
[1228]	381	bind $itk_component(3dview) <Shift-KeyPress-Up> \
[1929]	382	[itcl::code $this Pan set 0 -50]
[1228]	383	bind $itk_component(3dview) <Shift-KeyPress-Down> \
[1929]	384	[itcl::code $this Pan set 0 50]
[1228]	385	bind $itk_component(3dview) <KeyPress-Prior> \
[1929]	386	[itcl::code $this Zoom out 2]
[1228]	387	bind $itk_component(3dview) <KeyPress-Next> \
[1929]	388	[itcl::code $this Zoom in 2]
[1228]	389
	390	bind $itk_component(3dview) <Enter> "focus $itk_component(3dview)"
	391
	392
[1215]	393	if {[string equal "x11" [tk windowingsystem]]} {
[1929]	394	bind $itk_component(3dview) <4> [itcl::code $this Zoom out 2]
	395	bind $itk_component(3dview) <5> [itcl::code $this Zoom in 2]
[1215]	396	}
	397
[661]	398	# set up bindings to bridge mouse events to server
[648]	399	#bind $itk_component(3dview) <ButtonPress> \
[1438]	400	# [itcl::code $this Vmouse2 click %b %s %x %y]
[661]	401	#bind $itk_component(3dview) <ButtonRelease> \
[1438]	402	# [itcl::code $this Vmouse2 release %b %s %x %y]
[648]	403	#bind $itk_component(3dview) <B1-Motion> \
[1438]	404	# [itcl::code $this Vmouse2 drag 1 %s %x %y]
[661]	405	#bind $itk_component(3dview) <B2-Motion> \
[1438]	406	# [itcl::code $this Vmouse2 drag 2 %s %x %y]
[661]	407	#bind $itk_component(3dview) <B3-Motion> \
[1438]	408	# [itcl::code $this Vmouse2 drag 3 %s %x %y]
[661]	409	#bind $itk_component(3dview) <Motion> \
[1438]	410	# [itcl::code $this Vmouse2 move 0 %s %x %y]
[648]	411
[609]	412	bind $itk_component(3dview) <Configure> \
[1929]	413	[itcl::code $this EventuallyResize %w %h]
[690]	414	bind $itk_component(3dview) <Unmap> \
[1929]	415	[itcl::code $this Unmap]
[690]	416	bind $itk_component(3dview) <Map> \
[1929]	417	[itcl::code $this Map]
[609]	418
	419	eval itk_initialize $args
[1287]	420	Connect
[609]	421	}
	422
[2628]	423	# ----------------------------------------------------------------------
	424	# DESTRUCTOR
	425	# ----------------------------------------------------------------------
	426	itcl::body Rappture::MolvisViewer::destructor {} {
	427	VisViewer::Disconnect
[1277]	428
[2628]	429	image delete $_image(plot)
	430	array unset _settings $this-*
	431	}
[1277]	432
	433
[2628]	434	# ----------------------------------------------------------------------
	435	# USAGE: add <dataobj> ?<settings>?
	436	#
	437	# Clients use this to add a data object to the plot. The optional
	438	# <settings> are used to configure the plot. Allowed settings are
	439	# -color, -brightness, -width, -linestyle, and -raise. Only
	440	# -brightness and -raise do anything.
	441	# ----------------------------------------------------------------------
	442	itcl::body Rappture::MolvisViewer::add { dataobj {options ""}} {
	443	array set params {
	444	-color auto
	445	-brightness 0
	446	-width 1
	447	-raise 0
	448	-linestyle solid
	449	-description ""
	450	-param ""
	451	}
[3803]	452	array set params $options
[1550]	453
[3813]	454	set pos [lsearch -exact $_dlist $dataobj]
[1550]	455
[2628]	456	if {$pos < 0} {
	457	if {![Rappture::library isvalid $dataobj]} {
	458	error "bad value \"$dataobj\": should be Rappture::library object"
	459	}
[1550]	460
[2628]	461	if { !$_settings($this-showlabels-initialized) } {
	462	set showlabels [$dataobj get components.molecule.about.emblems]
	463	if { $showlabels != "" && [string is boolean $showlabels] } {
	464	set _settings($this-showlabels) $showlabels
[5015]	465	}
[2628]	466	}
[1277]	467
[2628]	468	lappend _dlist $dataobj
	469	if { $params(-brightness) >= 0.5 } {
	470	set _dobj2transparency($dataobj) "ghost"
	471	} else {
	472	set _dobj2transparency($dataobj) "normal"
	473	}
	474	set _dobj2raise($dataobj) $params(-raise)
	475	debug "setting parameters for $dataobj\n"
[1562]	476
[2628]	477	if { [isconnected] } {
	478	$_dispatcher event -idle !rebuild
	479	}
	480	}
	481	}
[1277]	482
[2628]	483	# ----------------------------------------------------------------------
	484	# USAGE: delete ?<dataobj> <dataobj> ...?
	485	#
	486	# Clients use this to delete a dataobj from the plot. If no dataobjs
	487	# are specified, then all dataobjs are deleted.
	488	# ----------------------------------------------------------------------
	489	itcl::body Rappture::MolvisViewer::delete { args } {
	490	if {[llength $args] == 0} {
	491	set args $_dlist
	492	}
[1336]	493
[2628]	494	# delete all specified dataobjs
	495	set changed 0
	496	foreach dataobj $args {
	497	set pos [lsearch -exact $_dlist $dataobj]
	498	if {$pos >= 0} {
	499	set _dlist [lreplace $_dlist $pos $pos]
	500	if { [info exists _obj2models($dataobj)] } {
	501	foreach model $_obj2models($dataobj) {
	502	array unset _active $model
	503	}
	504	}
	505	array unset _obj2models $dataobj
	506	array unset _dobj2transparency $dataobj
	507	array unset _dobj2color $dataobj
	508	array unset _dobj2width $dataobj
	509	array unset _dobj2dashes $dataobj
	510	array unset _dobj2raise $dataobj
	511	set changed 1
	512	}
	513	}
[1550]	514
[2628]	515	# if anything changed, then rebuild the plot
	516	if {$changed} {
	517	if { [isconnected] } {
	518	$_dispatcher event -idle !rebuild
	519	}
	520	}
[1277]	521	}
	522
[609]	523	# ----------------------------------------------------------------------
[2628]	524	# USAGE: get
	525	#
	526	# Clients use this to query the list of objects being plotted, in
	527	# order from bottom to top of this result.
[609]	528	# ----------------------------------------------------------------------
[2628]	529	itcl::body Rappture::MolvisViewer::get {} {
	530	# put the dataobj list in order according to -raise options
	531	set dlist $_dlist
	532	foreach obj $dlist {
	533	if {[info exists _dobj2raise($obj)] && $_dobj2raise($obj)} {
	534	set i [lsearch -exact $dlist $obj]
	535	if {$i >= 0} {
	536	set dlist [lreplace $dlist $i $i]
	537	lappend dlist $obj
	538	}
	539	}
	540	}
	541	return $dlist
[609]	542	}
	543
	544	# ----------------------------------------------------------------------
[648]	545	# USAGE: download coming
	546	# USAGE: download controls <downloadCommand>
	547	# USAGE: download now
	548	#
	549	# Clients use this method to create a downloadable representation
	550	# of the plot. Returns a list of the form {ext string}, where
	551	# "ext" is the file extension (indicating the type of data) and
	552	# "string" is the data itself.
	553	# ----------------------------------------------------------------------
	554	itcl::body Rappture::MolvisViewer::download {option args} {
	555	switch $option {
[1929]	556	coming {}
	557	controls {
	558	set popup .molvisviewerdownload
[2688]	559	if {![winfo exists $popup]} {
	560	# if we haven't created the popup yet, do it now
	561	Rappture::Balloon $popup \
	562	-title "[Rappture::filexfer::label downloadWord] as..."
	563	set inner [$popup component inner]
	564	label $inner.summary -text "" -anchor w
[2744]	565	radiobutton $inner.pdb \
	566	-text "PDB Protein Data Bank Format File" \
	567	-variable [itcl::scope _downloadPopup(format)] \
	568	-font "Arial 10 " \
[5015]	569	-value pdb
[2744]	570	Rappture::Tooltip::for $inner.pdb \
	571	"Save as PDB Protein Data Bank format file."
	572	radiobutton $inner.image -text "Image (PNG/JPEG/GIF)" \
	573	-variable [itcl::scope _downloadPopup(format)] \
	574	-font "Arial 10 " \
[5015]	575	-value image
[2744]	576	Rappture::Tooltip::for $inner.image \
	577	"Save as image."
	578	set f [frame $inner.frame]
	579	button $f.ok -text "Save" \
	580	-highlightthickness 0 -pady 3 -padx 3 \
[2688]	581	-command [lindex $args 0] \
[2744]	582	-compound left \
	583	-image [Rappture::icon download]
	584	button $f.cancel -text "Cancel" \
	585	-highlightthickness 0 -pady 3 -padx 3 \
	586	-command [list $popup deactivate] \
	587	-compound left \
	588	-image [Rappture::icon cancel]
	589	blt::table $f \
	590	0,0 $f.ok \
[5015]	591	0,1 $f.cancel
[2744]	592	blt::table $inner \
	593	0,0 $inner.summary -anchor w \
	594	1,0 $inner.pdb -anchor w \
	595	2,0 $inner.image -anchor w \
	596	3,0 $f -fill x -pady 4
	597	$inner.pdb select
[1929]	598	} else {
	599	set inner [$popup component inner]
	600	}
	601	set num [llength [get]]
	602	set num [expr {($num == 1) ? "1 result" : "$num results"}]
	603	set word [Rappture::filexfer::label downloadWord]
	604	$inner.summary configure -text "$word $num in the following format:"
[2744]	605	update idletasks ; # Fix initial sizes
[1929]	606	return $popup
	607	}
	608	now {
	609	set popup .molvisviewerdownload
[2688]	610	if {[winfo exists $popup]} {
[1929]	611	$popup deactivate
	612	}
	613	switch -- $_downloadPopup(format) {
	614	"pdb" {
	615	return [list .pdb $_pdbdata]
[2744]	616	}
[2688]	617	"image" {
	618	set popup .molvisviewerimage
	619	if { ![winfo exists $popup] } {
	620	# Create the balloon popup and and the print image
	621	# dialog widget to it.
	622	Rappture::Balloon $popup -title "Save as image..." \
[2744]	623	-deactivatecommand \
	624	[itcl::code $this SetWaitVariable 0]
[2688]	625	set inner [$popup component inner]
[2744]	626	# Add image controls to the ballon popup
[2688]	627	AddImageControls $inner [lindex $args 0]
	628	} else {
	629	set inner [$popup component inner]
[5015]	630	}
[2688]	631	update
	632	# Activate the popup and call for the output.
	633	foreach { widget toolName plotName } $args break
[2744]	634	SetWaitVariable 0
[2688]	635	$popup activate $widget left
[2744]	636	set bool [WaitForResponse]
[5015]	637	$popup deactivate
[2744]	638	if { $bool } {
	639	return [GetImage $widget]
	640	}
	641	return ""
	642	}
[1929]	643	}
	644	}
	645	default {
	646	error "bad option \"$option\": should be coming, controls, now"
	647	}
[648]	648	}
	649	}
	650
[609]	651	#
[919]	652	# isconnected --
	653	#
[921]	654	# Indicates if we are currently connected to the visualization server.
[919]	655	#
	656	itcl::body Rappture::MolvisViewer::isconnected {} {
	657	return [VisViewer::IsConnected]
	658	}
[695]	659
[609]	660
[919]	661	#
	662	# Connect --
	663	#
[921]	664	# Establishes a connection to a new visualization server.
[919]	665	#
	666	itcl::body Rappture::MolvisViewer::Connect {} {
[1839]	667	global readyForNextFrame
	668	set readyForNextFrame 1
[1277]	669	if { [isconnected] } {
[1929]	670	return 1
[1277]	671	}
[919]	672	set hosts [GetServerList "pymol"]
	673	if { "" == $hosts } {
[1929]	674	return 0
[609]	675	}
[5015]	676	set _reset 1
[919]	677	set result [VisViewer::Connect $hosts]
	678	if { $result } {
[3592]	679	if { $_reportClientInfo } {
	680	# Tell the server the viewer, hub, user and session.
[4075]	681	# Do this immediately on connect before buffering any commands
[3592]	682	global env
	683
	684	set info {}
	685	set user "???"
[5015]	686	if { [info exists env(USER)] } {
[3592]	687	set user $env(USER)
[5015]	688	}
[3592]	689	set session "???"
[5015]	690	if { [info exists env(SESSION)] } {
[3592]	691	set session $env(SESSION)
[5015]	692	}
[4669]	693	lappend info "version" "$Rappture::version"
	694	lappend info "build" "$Rappture::build"
	695	lappend info "svnurl" "$Rappture::svnurl"
	696	lappend info "installdir" "$Rappture::installdir"
[3592]	697	lappend info "hub" [exec hostname]
	698	lappend info "client" "molvisviewer"
	699	lappend info "user" $user
	700	lappend info "session" $session
	701	ServerCmd "clientinfo [list $info]"
	702	}
	703
[1929]	704	$_dispatcher event -idle !rebuild
[609]	705	}
[704]	706	return $result
[609]	707	}
	708
	709	#
[919]	710	# Disconnect --
	711	#
[921]	712	# Clients use this method to disconnect from the current rendering
	713	# server.
[919]	714	#
	715	itcl::body Rappture::MolvisViewer::Disconnect {} {
	716	VisViewer::Disconnect
[609]	717
[919]	718	# disconnected -- no more data sitting on server
[690]	719	catch { after cancel $_rocker(afterid) }
[772]	720	catch { after cancel $_mevent(afterid) }
[919]	721	array unset _dataobjs
	722	array unset _model
	723	array unset _mlist
	724	array unset _imagecache
[690]	725
[772]	726	set _state(server) 1
	727	set _state(client) 1
[1839]	728	global readyForNextFrame
	729	set readyForNextFrame 1
[3330]	730	set _reset 1
[609]	731	}
	732
[3421]	733	itcl::body Rappture::MolvisViewer::ServerCmd { cmd } {
	734	debug "in ServerCmd ($cmd)\n"
[1438]	735
[3421]	736	if { $_state(server) != $_state(client) } {
	737	SendCmd "frame -defer $_state(client)"
	738	set _state(server) $_state(client)
[772]	739	}
[3421]	740	if { $_rocker(server) != $_rocker(client) } {
	741	SendCmd "rock -defer $_rocker(client)"
	742	set _rocker(server) $_rocker(client)
	743	}
	744	SendCmd "$cmd"
[609]	745	}
	746
	747	#
[1438]	748	# ReceiveImage -bytes <size>
[919]	749	#
	750	# Invoked automatically whenever the "image" command comes in from
	751	# the rendering server. Indicates that binary image data with the
	752	# specified <size> will follow.
	753	#
[1284]	754	set count 0
[1438]	755	itcl::body Rappture::MolvisViewer::ReceiveImage { size cacheid frame rock } {
[1839]	756	global readyForNextFrame
	757	set readyForNextFrame 1
[919]	758	set tag "$frame,$rock"
[1277]	759	global count
	760	incr count
[919]	761	if { $cacheid != $_cacheid } {
[5015]	762	array unset _imagecache
[1929]	763	set _cacheid $cacheid
[772]	764	}
[1339]	765	set data [ReceiveBytes $size]
	766	#debug "success: reading $size bytes from proxy\n"
[2688]	767	if { [string match "print*" $cacheid] } {
[1929]	768	# $frame is the token that we sent to the proxy.
[2688]	769	set _hardcopy($this-$cacheid) $data
	770	puts stderr "setting _hardcopy($this-$cacheid)"
[1339]	771	} else {
[1929]	772	set _imagecache($tag) $data
	773	#debug "CACHED: $tag,$cacheid"
	774	$_image(plot) configure -data $data
	775	set _image(id) $tag
[1339]	776	}
[919]	777	}
[648]	778
[2628]	779	itcl::body Rappture::MolvisViewer::BuildSettingsTab {} {
	780	set fg [option get $itk_component(hull) font Font]
	781
	782	set inner [$itk_component(main) insert end \
	783	-title "Settings" \
	784	-icon [Rappture::icon wrench]]
	785	$inner configure -borderwidth 4
	786
	787	label $inner.pict -image $_settings($this-modelimg)
	788
[2636]	789	label $inner.rep_l -text "Molecule Representation" \
	790	-font "Arial 9"
[2628]	791
[2636]	792	itk_component add representation {
[2744]	793	Rappture::Combobox $inner.rep -width 20 -editable no
[2636]	794	}
	795	$inner.rep choices insert end \
	796	"ballnstick" "ball and stick" \
	797	"spheres" "spheres" \
[2744]	798	"sticks" "sticks" \
	799	"lines" "lines" \
[5015]	800	"cartoon" "cartoon"
[2628]	801
[2636]	802	bind $inner.rep <<Value>> [itcl::code $this Representation]
	803	$inner.rep value "ball and stick"
[2628]	804
[2635]	805	scale $inner.spherescale -width 10 -font "Arial 9" \
[2628]	806	-from 0.1 -to 2.0 -resolution 0.05 -label "Sphere Scale" \
	807	-showvalue true -orient horizontal \
[2635]	808	-command [itcl::code $this EventuallyChangeSettings] \
[2628]	809	-variable Rappture::MolvisViewer::_settings($this-spherescale)
	810	$inner.spherescale set $_settings($this-spherescale)
	811	Rappture::Tooltip::for $inner.spherescale \
	812	"Adjust scale of atoms (spheres or balls). 1.0 is the full VDW radius."
	813
[2635]	814	scale $inner.stickradius -width 10 -font "Arial 9" \
[2628]	815	-from 0.1 -to 1.0 -resolution 0.025 -label "Stick Radius" \
	816	-showvalue true -orient horizontal \
[2635]	817	-command [itcl::code $this EventuallyChangeSettings] \
[2628]	818	-variable Rappture::MolvisViewer::_settings($this-stickradius)
	819	Rappture::Tooltip::for $inner.stickradius \
	820	"Adjust scale of bonds (sticks)."
	821	$inner.stickradius set $_settings($this-stickradius)
	822
	823	checkbutton $inner.labels -text "Show labels on atoms" \
	824	-command [itcl::code $this labels update] \
	825	-variable [itcl::scope _settings($this-showlabels)] \
[2635]	826	-font "Arial 9"
[2628]	827	Rappture::Tooltip::for $inner.labels \
	828	"Display atom symbol and serial number."
	829
	830	checkbutton $inner.rock -text "Rock model back and forth" \
	831	-command [itcl::code $this Rock toggle] \
	832	-variable Rappture::MolvisViewer::_settings($this-rock) \
[2635]	833	-font "Arial 9"
[2628]	834	Rappture::Tooltip::for $inner.rock \
	835	"Rotate the object back and forth around the y-axis."
	836
	837	checkbutton $inner.ortho -text "Orthoscopic projection" \
	838	-command [itcl::code $this OrthoProjection update] \
	839	-variable Rappture::MolvisViewer::_settings($this-ortho) \
[2635]	840	-font "Arial 9"
[2628]	841	Rappture::Tooltip::for $inner.ortho \
	842	"Toggle between orthoscopic/perspective projection modes."
	843
	844	checkbutton $inner.cartoontrace -text "Cartoon Trace" \
	845	-command [itcl::code $this CartoonTrace update] \
	846	-variable [itcl::scope _settings($this-cartoontrace)] \
[2635]	847	-font "Arial 9"
[2628]	848	Rappture::Tooltip::for $inner.cartoontrace \
	849	"Set cartoon representation of bonds (sticks)."
	850
	851	checkbutton $inner.cell -text "Parallelepiped" \
[2744]	852	-command [itcl::code $this Cell toggle] \
[2635]	853	-font "Arial 9"
[2628]	854	$inner.cell select
	855
	856	label $inner.spacer
	857	blt::table $inner \
[2636]	858	0,0 $inner.labels -anchor w -pady {1 0} \
	859	1,0 $inner.rock -anchor w -pady {1 0} \
	860	2,0 $inner.ortho -anchor w -pady {1 0} \
	861	3,0 $inner.cartoontrace -anchor w -pady {1 0} \
[2744]	862	4,0 $inner.cell -anchor w -pady {1 0} \
[2636]	863	5,0 $inner.rep_l -anchor w -pady { 2 0 } \
	864	6,0 $inner.rep -anchor w \
	865	7,0 $inner.spherescale -fill x -pady {3 0} \
	866	8,0 $inner.stickradius -fill x -pady {1 0} \
[2628]	867
	868	blt::table configure $inner r* -resize none
[2636]	869	blt::table configure $inner r10 -resize expand
[2628]	870	}
	871
[609]	872	# ----------------------------------------------------------------------
[1438]	873	# USAGE: Rebuild
[609]	874	#
	875	# Called automatically whenever something changes that affects the
	876	# data in the widget. Clears any existing data and rebuilds the
	877	# widget to display new data.
	878	# ----------------------------------------------------------------------
[1438]	879	itcl::body Rappture::MolvisViewer::Rebuild {} {
[1277]	880	debug "in rebuild"
[772]	881	set changed 0
[690]	882
[1438]	883	# Turn on buffering of commands to the server. We don't want to
[1531]	884	# be preempted by a server disconnect/reconnect (that automatically
[5015]	885	# generates a new call to Rebuild).
[3421]	886	StartBufferingCommands
[1943]	887	set _cell 0
[1438]	888
[2628]	889	if { $_reset } {
[1929]	890	set _rocker(server) 0
	891	set _cacheid 0
[3392]	892
[3421]	893	ServerCmd "raw -defer {set auto_color,0}"
	894	ServerCmd "raw -defer {set auto_show_lines,0}"
[1711]	895	}
[3330]	896	set _first ""
[690]	897	set dlist [get]
[1531]	898	foreach dataobj $dlist {
[5015]	899	if { $_first == "" } {
	900	set _first $dataobj
	901	}
[1929]	902	set model [$dataobj get components.molecule.model]
	903	if {"" == $model } {
	904	set model "molecule"
	905	scan $dataobj "::libraryObj%d" suffix
	906	set model $model$suffix
	907	}
[5015]	908	lappend _obj2models($dataobj) $model
[1929]	909	set state [$dataobj get components.molecule.state]
[5015]	910	if {"" == $state} {
	911	set state $_state(server)
[1929]	912	}
	913	if { ![info exists _mlist($model)] } { # new, turn on
	914	set _mlist($model) 2
[2744]	915	} elseif { $_mlist($model) == 1 } { # on, leave on
[5015]	916	set _mlist($model) 3
[2744]	917	} elseif { $_mlist($model) == 0 } { # off, turn on
[1929]	918	set _mlist($model) 2
	919	}
	920	if { ![info exists _dataobjs($model-$state)] } {
	921	set data1 ""
	922	set serial 1
[690]	923
[3421]	924	if { $_reportClientInfo } {
[3392]	925	set parent [$dataobj parent -as object]
	926	while { $parent != "" } {
	927	set xmlobj $parent
	928	set parent [$parent parent -as object]
	929	}
	930	set info {}
	931	lappend info "tool_id" [$xmlobj get tool.id]
	932	lappend info "tool_name" [$xmlobj get tool.name]
	933	lappend info "tool_title" [$xmlobj get tool.title]
	934	lappend info "tool_command" [$xmlobj get tool.execute]
	935	lappend info "tool_revision" \
	936	[$xmlobj get tool.version.application.revision]
[3421]	937	ServerCmd "clientinfo [list $info]"
[3392]	938	}
[1929]	939	foreach _atom [$dataobj children -type atom components.molecule] {
	940	set symbol [$dataobj get components.molecule.$_atom.symbol]
	941	set xyz [$dataobj get components.molecule.$_atom.xyz]
	942	regsub {,} $xyz {} xyz
	943	scan $xyz "%f %f %f" x y z
	944	set recname "ATOM "
	945	set altLoc ""
	946	set resName ""
	947	set chainID ""
	948	set Seqno ""
	949	set occupancy 1
	950	set tempFactor 0
	951	set recID ""
	952	set segID ""
	953	set element ""
	954	set charge ""
	955	set atom $symbol
	956	set line [format "%6s%5d %4s%1s%3s %1s%5s %8.3f%8.3f%8.3f%6.2f%6.2f%8s\n" $recname $serial $atom $altLoc $resName $chainID $Seqno $x $y $z $occupancy $tempFactor $recID]
	957	append data1 $line
	958	incr serial
	959	}
	960	if {"" != $data1} {
	961	# Save the PDB data in case the user wants to later save it.
	962	set _pdbdata $data1
[3637]	963	set numBytes [string length $data1]
[1808]	964
[1929]	965	# We know we're buffered here, so append the "loadpdb" command
	966	# with the data payload immediately afterwards.
[3637]	967	ServerCmd "loadpdb -defer follows $model $state $numBytes"
[5134]	968	SendData $data1
[1929]	969	set _dataobjs($model-$state) 1
	970	}
	971	# note that pdb files always overwrite xyz files
	972	set data2 [$dataobj get components.molecule.pdb]
	973	if {"" != $data2} {
	974	# Save the PDB data in case the user wants to later save it.
	975	set _pdbdata $data2
[3637]	976	set numBytes [string length $data2]
[1808]	977
[1929]	978	# We know we're buffered here, so append the "loadpdb" command
	979	# with the data payload immediately afterwards.
[3637]	980	ServerCmd "loadpdb -defer follows $model $state $numBytes"
[5134]	981	SendData $data2
[1929]	982	set _dataobjs($model-$state) 1
	983	}
[1760]	984	# lammps dump file overwrites pdb file (change this?)
[1763]	985	set lammpstypemap [$dataobj get components.molecule.lammpstypemap]
[1760]	986	set lammpsdata [$dataobj get components.molecule.lammps]
	987	if {"" != $lammpsdata} {
	988	set data3 ""
[1929]	989	set modelcount 0
[1760]	990	foreach lammpsline [split $lammpsdata "\n"] {
	991	if {[scan $lammpsline "%d %d %f %f %f" id type x y z] == 5} {
	992	set recname "ATOM "
	993	set altLoc ""
	994	set resName ""
	995	set chainID ""
	996	set Seqno ""
	997	set occupancy 1
	998	set tempFactor 0
	999	set recID ""
	1000	set segID ""
	1001	set element ""
	1002	set charge ""
[1763]	1003	if { "" == $lammpstypemap} {
[5015]	1004	set atom $type
[1763]	1005	} else {
[1779]	1006	set atom [lindex $lammpstypemap [expr {$type - 1}]]
[1778]	1007	if { "" == $atom} {
	1008	set atom $type
	1009	}
[1763]	1010	}
[1760]	1011	set pdbline [format "%6s%5d %4s%1s%3s %1s%5s %8.3f%8.3f%8.3f%6.2f%6.2f%8s\n" $recname $id $atom $altLoc $resName $chainID $Seqno $x $y $z $occupancy $tempFactor $recID]
	1012	append data3 $pdbline
	1013	}
[5015]	1014	# only read first model
[1790]	1015	if {[regexp "^ITEM: ATOMS" $lammpsline]} {
	1016	incr modelcount
	1017	if {$modelcount > 1} {
	1018	break
	1019	}
	1020	}
[1760]	1021	}
	1022	if {"" != $data3} {
[1929]	1023	# Save the PDB data in case the user wants to later save it.
[1760]	1024	set _pdbdata $data3
[3637]	1025	set numBytes [string length $data3]
[1808]	1026
[5015]	1027	# We know we're buffered here, so append the "loadpdb"
[1929]	1028	# command with the data payload immediately afterwards.
[3637]	1029	ServerCmd "loadpdb -defer follows $model $state $numBytes"
[5134]	1030	SendData $data3
[1760]	1031	}
[1929]	1032	set _dataobjs($model-$state) 1
[2744]	1033	}
[1929]	1034	}
	1035	if { ![info exists _model($model-transparency)] } {
	1036	set _model($model-transparency) ""
	1037	}
[1943]	1038	if { ![info exists _model($model-rep)] } {
	1039	set _model($model-rep) ""
	1040	set _model($model-newrep) $_mrep
[1929]	1041	}
	1042	if { $_model($model-transparency) != $_dobj2transparency($dataobj) } {
	1043	set _model($model-newtransparency) $_dobj2transparency($dataobj)
	1044	}
	1045	if { $_dobj2transparency($dataobj) == "ghost"} {
	1046	array unset _active $model
	1047	} else {
	1048	set _active($model) $dataobj
	1049	}
[1957]	1050	set vector [$dataobj get components.parallelepiped.vector]
[2744]	1051	if { $vector != "" } {
	1052	set vertices [ComputeParallelepipedVertices $dataobj]
[3421]	1053	ServerCmd "raw -defer {verts = \[$vertices\]\n}"
	1054	ServerCmd "raw -defer {run \$PYMOL_SITE_PATH/rappture/box.py\n}"
	1055	ServerCmd "raw -defer {draw_box(verts)\n}"
[2744]	1056	set _cell 1
	1057	}
[690]	1058	}
[5015]	1059
[919]	1060	# enable/disable models as required (0=off->off, 1=on->off, 2=off->on,
	1061	# 3=on->on)
[690]	1062
[1531]	1063	foreach model [array names _mlist] {
[1929]	1064	if { $_mlist($model) == 1 } {
[3421]	1065	ServerCmd "disable -defer $model"
[1929]	1066	set _mlist($model) 0
	1067	set changed 1
	1068	} elseif { $_mlist($model) == 2 } {
	1069	set _mlist($model) 1
[3421]	1070	ServerCmd "enable -defer $model"
[1929]	1071	set changed 1
	1072	} elseif { $_mlist($model) == 3 } {
	1073	set _mlist($model) 1
	1074	}
	1075	if { $_mlist($model) == 1 } {
[5015]	1076	if { [info exists _model($model-newtransparency)] \|\|
[1943]	1077	[info exists _model($model-newrep)] } {
	1078	if { ![info exists _model($model-newrep)] } {
	1079	set _model($model-newrep) $_model($model-rep)
[1929]	1080	}
	1081	if { ![info exists _model($model-newtransparency)] } {
	1082	set _model($model-newtransparency) $_model($model-transparency)
	1083	}
[1943]	1084	set rep $_model($model-newrep)
[1929]	1085	set transp $_model($model-newtransparency)
[3421]	1086	ServerCmd "representation -defer -model $model $rep"
[1929]	1087	set changed 1
	1088	set _model($model-transparency) $_model($model-newtransparency)
[1943]	1089	set _model($model-rep) $_model($model-newrep)
[1929]	1090	catch {
	1091	unset _model($model-newtransparency)
[1943]	1092	unset _model($model-newrep)
[1929]	1093	}
	1094	}
	1095	}
[690]	1096
[772]	1097	}
[1220]	1098
[772]	1099	if { $changed } {
[1929]	1100	array unset _imagecache
[772]	1101	}
[690]	1102	if { $dlist == "" } {
[1929]	1103	set _state(server) 1
	1104	set _state(client) 1
[3421]	1105	ServerCmd "frame 1"
[1929]	1106	set flush 1
[772]	1107	} elseif { ![info exists _imagecache($state,$_rocker(client))] } {
[1929]	1108	set _state(server) $state
	1109	set _state(client) $state
[3421]	1110	ServerCmd "frame $state"
[1929]	1111	set flush 1
[648]	1112	} else {
[1929]	1113	set _state(client) $state
[2688]	1114	UpdateState
[1929]	1115	set flush 0
[772]	1116	}
[2628]	1117	if { $_reset } {
[1929]	1118	# Set or restore viewing parameters. We do this for the first
	1119	# model and assume this works for everything else.
[5015]	1120	set w [winfo width $itk_component(3dview)]
	1121	set h [winfo height $itk_component(3dview)]
[5135]	1122	ServerCmd "reset"
	1123	ServerCmd "screen $w $h"
	1124	ServerCmd "rotate $_view(mx) $_view(my) $_view(mz)"
	1125	ServerCmd "pan $_view(x) $_view(y)"
	1126	ServerCmd "zoom $_view(zoom)"
[1929]	1127	debug "rebuild: rotate $_view(mx) $_view(my) $_view(mz)"
[1718]	1128
[3421]	1129	ServerCmd "raw -defer {zoom complete=1}"
[2628]	1130	set _reset 0
[1995]	1131	}
	1132	if { $changed } {
[1929]	1133	# Default settings for all models.
[5015]	1134	SphereScale update
[1943]	1135	StickRadius update
[5015]	1136	labels update
	1137	Opacity update
	1138	CartoonTrace update
[1943]	1139	Cell update
[5015]	1140	OrthoProjection update
[2636]	1141	Representation update
[1711]	1142	}
[1943]	1143	set inner [$itk_component(main) panel "Settings"]
	1144	if { $_cell } {
[2744]	1145	$inner.cell configure -state normal
[1943]	1146	} else {
[2744]	1147	$inner.cell configure -state disabled
[1943]	1148	}
[2635]	1149	if { $flush } {
[1929]	1150	global readyForNextFrame
[2744]	1151	set readyForNextFrame 0; # Don't advance to the next frame
[1929]	1152	# until we get an image.
[3421]	1153	#ServerCmd "ppm"; # Flush the results.
[1718]	1154	}
[1543]	1155	blt::busy hold $itk_component(hull)
[3421]	1156	StopBufferingCommands
[1543]	1157	blt::busy release $itk_component(hull)
[1438]	1158
[1277]	1159	debug "exiting rebuild"
[609]	1160	}
	1161
[1438]	1162	itcl::body Rappture::MolvisViewer::Unmap { } {
	1163	# Pause rocking loop while unmapped (saves CPU time)
[1943]	1164	Rock pause
[690]	1165
[919]	1166	# Blank image, mark current image dirty
	1167	# This will force reload from cache, or remain blank if cache is cleared
	1168	# This prevents old image from briefly appearing when a new result is added
[772]	1169	# by result viewer
[690]	1170
[919]	1171	#$_image(plot) blank
[772]	1172	set _image(id) ""
[690]	1173	}
	1174
[1438]	1175	itcl::body Rappture::MolvisViewer::Map { } {
[919]	1176	if { [isconnected] } {
[1929]	1177	# Resume rocking loop if it was on
[1943]	1178	Rock unpause
[1929]	1179	# Rebuild image if modified, or redisplay cached image if not
	1180	$_dispatcher event -idle !rebuild
[919]	1181	}
[690]	1182	}
	1183
[1547]	1184	itcl::body Rappture::MolvisViewer::DoResize { } {
[3421]	1185	ServerCmd "screen $_width $_height"
[1547]	1186	$_image(plot) configure -width $_width -height $_height
[1438]	1187	# Immediately invalidate cache, defer update until mapped
[5015]	1188	array unset _imagecache
[1547]	1189	set _resizePending 0
[690]	1190	}
[5015]	1191
[1547]	1192	itcl::body Rappture::MolvisViewer::EventuallyResize { w h } {
	1193	set _width $w
	1194	set _height $h
	1195	if { !$_resizePending } {
[2635]	1196	$_dispatcher event -after 400 !resize
[1929]	1197	set _resizePending 1
[1547]	1198	}
	1199	}
[690]	1200
[2635]	1201	itcl::body Rappture::MolvisViewer::DoRotate {} {
[3421]	1202	ServerCmd "rotate $_view(a) $_view(b) $_view(c)"
[5015]	1203	array unset _imagecache
[2635]	1204	set _rotatePending 0
	1205	}
[5015]	1206
[2635]	1207	itcl::body Rappture::MolvisViewer::EventuallyRotate { a b c } {
[5015]	1208	set _view(a) $a
[2635]	1209	set _view(b) $b
[5015]	1210	set _view(c) $c
[2635]	1211	if { !$_rotatePending } {
[2701]	1212	$_dispatcher event -after 100 !rotate
[2635]	1213	set _rotatePending 1
	1214	}
	1215	}
	1216
	1217	itcl::body Rappture::MolvisViewer::DoUpdate { } {
[2688]	1218	array unset _imagecache
[2635]	1219	set models [array names _mlist]
[2688]	1220	SphereScale $_settings($this-spherescale) $models
	1221	StickRadius $_settings($this-stickradius) $models
[2635]	1222	set _updatePending 0
	1223	}
	1224
	1225	itcl::body Rappture::MolvisViewer::EventuallyChangeSettings { args } {
	1226	if { !$_updatePending } {
	1227	$_dispatcher event -after 400 !update
	1228	set _updatePending 1
	1229	}
	1230	}
	1231
[609]	1232	# ----------------------------------------------------------------------
[1438]	1233	# USAGE: $this Pan click x y
	1234	# $this Pan drag x y
	1235	# $this Pan release x y
[1215]	1236	#
	1237	# Called automatically when the user clicks on one of the zoom
	1238	# controls for this widget. Changes the zoom for the current view.
	1239	# ----------------------------------------------------------------------
[1438]	1240	itcl::body Rappture::MolvisViewer::Pan {option x y} {
[1228]	1241	if { $option == "set" } {
[1929]	1242	set dx $x
	1243	set dy $y
	1244	set _view(x) [expr $_view(x) + $dx]
	1245	set _view(y) [expr $_view(y) + $dy]
[5015]	1246	array unset _imagecache
[3421]	1247	ServerCmd "pan $dx $dy"
[1929]	1248	return
[1228]	1249	}
[1215]	1250	if { ![info exists _mevent(x)] } {
[1929]	1251	set option "click"
[1215]	1252	}
[5015]	1253	if { $option == "click" } {
[1929]	1254	$itk_component(3dview) configure -cursor hand1
[1215]	1255	}
	1256	if { $option == "drag" \|\| $option == "release" } {
[1929]	1257	set dx [expr $x - $_mevent(x)]
	1258	set dy [expr $y - $_mevent(y)]
	1259	set _view(x) [expr $_view(x) + $dx]
	1260	set _view(y) [expr $_view(y) + $dy]
[5015]	1261	array unset _imagecache
[3421]	1262	ServerCmd "pan $dx $dy"
[1215]	1263	}
	1264	set _mevent(x) $x
	1265	set _mevent(y) $y
	1266	if { $option == "release" } {
[1929]	1267	$itk_component(3dview) configure -cursor ""
[1215]	1268	}
	1269	}
	1270
	1271	# ----------------------------------------------------------------------
[1438]	1272	# USAGE: Zoom in
	1273	# USAGE: Zoom out
	1274	# USAGE: Zoom reset
[609]	1275	#
	1276	# Called automatically when the user clicks on one of the zoom
	1277	# controls for this widget. Changes the zoom for the current view.
	1278	# ----------------------------------------------------------------------
[1438]	1279	itcl::body Rappture::MolvisViewer::Zoom {option {factor 10}} {
[609]	1280	switch -- $option {
[1929]	1281	"in" {
	1282	set _view(zoom) [expr $_view(zoom) + $factor]
[3421]	1283	ServerCmd "zoom $factor"
[1929]	1284	}
	1285	"out" {
	1286	set _view(zoom) [expr $_view(zoom) - $factor]
[3421]	1287	ServerCmd "zoom -$factor"
[1929]	1288	}
	1289	"reset" {
	1290	set _view(zoom) 0
[3421]	1291	ServerCmd "reset"
[1929]	1292	}
[609]	1293	}
[5015]	1294	array unset _imagecache
[609]	1295	}
	1296
[2688]	1297	itcl::body Rappture::MolvisViewer::UpdateState { args } {
[919]	1298	set tag "$_state(client),$_rocker(client)"
	1299	if { $_image(id) != "$tag" } {
[1929]	1300	if { [info exists _imagecache($tag)] } {
	1301	$_image(plot) configure -data $_imagecache($tag)
	1302	set _image(id) "$tag"
	1303	}
[772]	1304	}
[648]	1305	}
	1306
[609]	1307	# ----------------------------------------------------------------------
[1943]	1308	# USAGE: Rock on\|off\|toggle
	1309	# USAGE: Rock pause\|unpause\|step
[609]	1310	#
[772]	1311	# Used to control the "rocking" model for the molecule being displayed.
	1312	# Clients should use only the on/off/toggle options; the rest are for
	1313	# internal control of the rocking motion.
[609]	1314	# ----------------------------------------------------------------------
[1943]	1315	itcl::body Rappture::MolvisViewer::Rock { option } {
[690]	1316	# cancel any pending rocks
[1284]	1317	if { [info exists _rocker(afterid)] } {
[1929]	1318	after cancel $_rocker(afterid)
	1319	unset _rocker(afterid)
[690]	1320	}
[1711]	1321	if { ![winfo viewable $itk_component(3dview)] } {
[1929]	1322	return
[1711]	1323	}
[5015]	1324	set _rocker(on) $_settings($this-rock)
[1531]	1325	if { $option == "step"} {
[1929]	1326	if { $_rocker(client) >= 10 } {
	1327	set _rocker(dir) -1
	1328	} elseif { $_rocker(client) <= -10 } {
	1329	set _rocker(dir) 1
	1330	}
	1331	set _rocker(client) [expr {$_rocker(client) + $_rocker(dir)}]
	1332	if { ![info exists _imagecache($_state(server),$_rocker(client))] } {
	1333	set _rocker(server) $_rocker(client)
[3421]	1334	ServerCmd "rock $_rocker(client)"
[1929]	1335	}
[2688]	1336	UpdateState
[648]	1337	}
[772]	1338	if { $_rocker(on) && $option != "pause" } {
[1943]	1339	set _rocker(afterid) [after 200 [itcl::code $this Rock step]]
[772]	1340	}
[648]	1341	}
	1342
[1277]	1343
[1438]	1344	itcl::body Rappture::MolvisViewer::Vmouse2 {option b m x y} {
[690]	1345	set now [clock clicks -milliseconds]
[648]	1346	set vButton [expr $b - 1]
	1347	set vModifier 0
	1348	set vState 1
	1349
	1350	if { $m & 1 } { set vModifier [expr $vModifier \| 1 ] }
	1351	if { $m & 4 } { set vModifier [expr $vModifier \| 2 ] }
	1352	if { $m & 131072 } { set vModifier [expr $vModifier \| 4 ] }
	1353
	1354	if { $option == "click" } { set vState 0 }
	1355	if { $option == "release" } { set vState 1 }
	1356	if { $option == "drag" } { set vState 2 }
	1357	if { $option == "move" } { set vState 3 }
	1358
	1359	if { $vState == 2 \|\| $vState == 3} {
[1929]	1360	set diff 0
[648]	1361
[1929]	1362	catch { set diff [expr $now - $_mevent(time)] }
	1363	if {$diff < 75} { # 75ms between motion updates
	1364	return
	1365	}
[648]	1366	}
[3421]	1367	ServerCmd "vmouse $vButton $vModifier $vState $x $y"
[690]	1368	set _mevent(time) $now
[648]	1369	}
	1370
[1438]	1371	itcl::body Rappture::MolvisViewer::Vmouse {option b m x y} {
[690]	1372	set now [clock clicks -milliseconds]
	1373	# cancel any pending delayed dragging events
[1287]	1374	if { [info exists _mevent(afterid)] } {
[1929]	1375	after cancel $_mevent(afterid)
	1376	unset _mevent(afterid)
[690]	1377	}
	1378
[772]	1379	if { ![info exists _mevent(x)] } {
[1929]	1380	set option "click"
[772]	1381	}
[1287]	1382	if { $option == "click" } {
[1929]	1383	$itk_component(3dview) configure -cursor fleur
[690]	1384	}
	1385	if { $option == "drag" \|\| $option == "release" } {
[1929]	1386	set diff 0
	1387	catch { set diff [expr $now - $_mevent(time) ] }
	1388	if {$diff < 25 && $option == "drag" } { # 75ms between motion updates
	1389	set _mevent(afterid) [after [expr 25 - $diff] [itcl::code $this Vmouse drag $b $m $x $y]]
	1390	return
	1391	}
	1392	set w [winfo width $itk_component(3dview)]
	1393	set h [winfo height $itk_component(3dview)]
	1394	if {$w <= 0 \|\| $h <= 0} {
	1395	return
	1396	}
	1397	set x1 [expr double($w) / 3]
	1398	set x2 [expr $x1 * 2]
	1399	set y1 [expr double($h) / 3]
	1400	set y2 [expr $y1 * 2]
	1401	set dx [expr $x - $_mevent(x)]
	1402	set dy [expr $y - $_mevent(y)]
	1403	set mx 0
	1404	set my 0
	1405	set mz 0
[661]	1406
[1929]	1407	if { $_mevent(x) < $x1 } {
	1408	set mz $dy
	1409	} elseif { $_mevent(x) < $x2 } {
	1410	set mx $dy
	1411	} else {
	1412	set mz [expr -$dy]
	1413	}
[690]	1414
[1929]	1415	if { $_mevent(y) < $y1 } {
	1416	set mz [expr -$dx]
	1417	} elseif { $_mevent(y) < $y2 } {
	1418	set my $dx
	1419	} else {
	1420	set mz $dx
	1421	}
	1422	# Accumlate movements
	1423	set _view(mx) [expr {$_view(mx) + $mx}]
	1424	set _view(my) [expr {$_view(my) + $my}]
	1425	set _view(mz) [expr {$_view(mz) + $mz}]
[3421]	1426	#ServerCmd "rotate $mx $my $mz"
[2744]	1427	EventuallyRotate $mx $my $mz
[1929]	1428	debug "_vmmouse: rotate $_view(mx) $_view(my) $_view(mz)"
[609]	1429	}
[690]	1430	set _mevent(x) $x
	1431	set _mevent(y) $y
	1432	set _mevent(time) $now
	1433	if { $option == "release" } {
[1929]	1434	$itk_component(3dview) configure -cursor ""
[690]	1435	}
[609]	1436	}
	1437
	1438	# ----------------------------------------------------------------------
[1438]	1439	# USAGE: Rotate click <x> <y>
	1440	# USAGE: Rotate drag <x> <y>
	1441	# USAGE: Rotate release <x> <y>
[1277]	1442	#
	1443	# Called automatically when the user clicks/drags/releases in the
	1444	# plot area. Moves the plot according to the user's actions.
	1445	# ----------------------------------------------------------------------
[1438]	1446	itcl::body Rappture::MolvisViewer::Rotate {option x y} {
[1277]	1447	set now [clock clicks -milliseconds]
[1406]	1448	#update idletasks
[1277]	1449	# cancel any pending delayed dragging events
[1284]	1450	if { [info exists _mevent(afterid)] } {
[1929]	1451	after cancel $_mevent(afterid)
	1452	unset _mevent(afterid)
[1277]	1453	}
	1454	switch -- $option {
[1929]	1455	click {
	1456	$itk_component(3dview) configure -cursor fleur
	1457	set _click(x) $x
	1458	set _click(y) $y
	1459	set _click(theta) $_view(theta)
	1460	set _click(phi) $_view(phi)
	1461	}
	1462	drag {
	1463	if {[array size _click] == 0} {
	1464	Rotate click $x $y
	1465	} else {
	1466	set w [winfo width $itk_component(3dview)]
	1467	set h [winfo height $itk_component(3dview)]
	1468	if {$w <= 0 \|\| $h <= 0} {
	1469	return
	1470	}
[1277]	1471	# set diff 0
	1472	# catch { set diff [expr $now - $_mevent(time) ] }
	1473	# if {$diff < 175 && $option == "drag" } { # 75ms between motion updates
[1438]	1474	# set _mevent(afterid) [after [expr 175 - $diff] [itcl::code $this Rotate drag $x $y]]
[1277]	1475	# return
	1476	# }
	1477
[1929]	1478	if {[catch {
	1479	# this fails sometimes for no apparent reason
	1480	set dx [expr {double($x-$_click(x))/$w}]
	1481	set dy [expr {double($y-$_click(y))/$h}]
	1482	}]} {
	1483	return
	1484	}
[1277]	1485
[1929]	1486	#
	1487	# Rotate the camera in 3D
	1488	#
	1489	if {$_view(psi) > 90 \|\| $_view(psi) < -90} {
	1490	# when psi is flipped around, theta moves backwards
	1491	set dy [expr {-$dy}]
	1492	}
	1493	set theta [expr {$_view(theta) - $dy*180}]
	1494	while {$theta < 0} { set theta [expr {$theta+180}] }
	1495	while {$theta > 180} { set theta [expr {$theta-180}] }
[1277]	1496
[1929]	1497	if {abs($theta) >= 30 && abs($theta) <= 160} {
	1498	set phi [expr {$_view(phi) - $dx*360}]
	1499	while {$phi < 0} { set phi [expr {$phi+360}] }
	1500	while {$phi > 360} { set phi [expr {$phi-360}] }
	1501	set psi $_view(psi)
	1502	} else {
	1503	set phi $_view(phi)
	1504	set psi [expr {$_view(psi) - $dx*360}]
	1505	while {$psi < -180} { set psi [expr {$psi+360}] }
	1506	while {$psi > 180} { set psi [expr {$psi-360}] }
	1507	}
	1508	array set _view [subst {
	1509	theta $theta
	1510	phi $phi
	1511	psi $psi
	1512	}]
	1513	foreach { vx vy vz } [Euler2XYZ $theta $phi $psi] break
	1514	set a [expr $vx - $_view(vx)]
	1515	set a [expr -$a]
	1516	set b [expr $vy - $_view(vy)]
	1517	set c [expr $vz - $_view(vz)]
	1518	array set _view [subst {
	1519	vx $vx
	1520	vy $vy
	1521	vz $vz
	1522	}]
[2744]	1523	EventuallyRotate $a $b $c
[3421]	1524	#ServerCmd "rotate $a $b $c"
[1929]	1525	debug "Rotate $x $y: rotate $_view(vx) $_view(vy) $_view(vz)"
	1526	set _click(x) $x
	1527	set _click(y) $y
	1528	}
	1529	}
	1530	release {
	1531	Rotate drag $x $y
	1532	$itk_component(3dview) configure -cursor ""
	1533	catch {unset _click}
	1534	}
	1535	default {
	1536	error "bad option \"$option\": should be click, drag, release"
	1537	}
[1277]	1538	}
	1539	set _mevent(time) $now
	1540	}
	1541
	1542	# ----------------------------------------------------------------------
[1943]	1543	# USAGE: Representation spheres\|ballnstick\|lines\|sticks
[648]	1544	#
	1545	# Used internally to change the molecular representation used to render
	1546	# our scene.
	1547	# ----------------------------------------------------------------------
[2636]	1548	itcl::body Rappture::MolvisViewer::Representation { { option "" } } {
	1549	if { $option == "" } {
[2744]	1550	set value [$itk_component(representation) value]
	1551	set option [$itk_component(representation) translate $value]
[2636]	1552	}
[1943]	1553	if { $option == $_mrep } {
[5015]	1554	return
[772]	1555	}
[1388]	1556	if { $option == "update" } {
[1929]	1557	set option $_settings($this-model)
[1388]	1558	}
[5015]	1559	array unset _imagecache
[1550]	1560	if { $option == "sticks" } {
[1929]	1561	set _settings($this-modelimg) [Rappture::icon lines]
[1550]	1562	} else {
[1929]	1563	set _settings($this-modelimg) [Rappture::icon $option]
[1550]	1564	}
[1943]	1565	set inner [$itk_component(main) panel "Settings"]
[1277]	1566	$inner.pict configure -image $_settings($this-modelimg)
[690]	1567
[919]	1568	# Save the current option to set all radiobuttons -- just in case.
	1569	# This method gets called without the user clicking on a radiobutton.
	1570	set _settings($this-model) $option
[1943]	1571	set _mrep $option
[690]	1572
[2636]	1573	foreach model [array names _mlist] {
[1943]	1574	if { [info exists _model($model-rep)] } {
	1575	if { $_model($model-rep) != $option } {
	1576	set _model($model-newrep) $option
[1929]	1577	} else {
[1943]	1578	catch { unset _model($model-newrep) }
[1929]	1579	}
	1580	}
[772]	1581	}
[919]	1582	if { [isconnected] } {
[3421]	1583	ServerCmd "representation -model $model $option"
[1929]	1584	#$_dispatcher event -idle !rebuild
[919]	1585	}
[648]	1586	}
	1587
	1588
[609]	1589	# ----------------------------------------------------------------------
[1943]	1590	# USAGE: OrthoProjection on\|off\|toggle
	1591	# USAGE: OrthoProjection update
[1277]	1592	#
	1593	# Used internally to turn labels associated with atoms on/off, and to
	1594	# update the positions of the labels so they sit on top of each atom.
	1595	# ----------------------------------------------------------------------
[1943]	1596	itcl::body Rappture::MolvisViewer::OrthoProjection {option} {
[2688]	1597	array unset _imagecache
[1277]	1598	switch -- $option {
[1929]	1599	"orthoscopic" {
	1600	set ortho 1
	1601	}
	1602	"perspective" {
	1603	set ortho 0
	1604	}
	1605	"toggle" {
	1606	set ortho [expr {$_settings($this-ortho) == 0}]
	1607	}
	1608	"update" {
	1609	set ortho $_settings($this-ortho)
	1610	}
	1611	default {
	1612	error "bad option \"$option\": should be on, off, toggle, or update"
	1613	}
[1277]	1614	}
	1615	if { $ortho == $_settings($this-ortho) && $option != "update"} {
[1929]	1616	# nothing to do
	1617	return
[1277]	1618	}
	1619	if { $ortho } {
[1929]	1620	$itk_component(ortho) configure -image [Rappture::icon molvis-3dorth]
	1621	Rappture::Tooltip::for $itk_component(ortho) \
	1622	"Use perspective projection"
	1623	set _settings($this-ortho) 1
[3421]	1624	ServerCmd "orthoscopic on"
[1277]	1625	} else {
[1929]	1626	$itk_component(ortho) configure -image [Rappture::icon molvis-3dpers]
	1627	Rappture::Tooltip::for $itk_component(ortho) \
	1628	"Use orthoscopic projection"
	1629	set _settings($this-ortho) 0
[3421]	1630	ServerCmd "orthoscopic off"
[1277]	1631	}
	1632	}
	1633
[1943]	1634	# ----------------------------------------------------------------------
	1635	# USAGE: Cell on\|off\|toggle
	1636	#
	1637	# Used internally to turn labels associated with atoms on/off, and to
	1638	# update the positions of the labels so they sit on top of each atom.
	1639	# ----------------------------------------------------------------------
	1640	itcl::body Rappture::MolvisViewer::Cell {option} {
	1641	switch -- $option {
	1642	"on" - "off" {
	1643	set cell $option
[2744]	1644	}
[1943]	1645	"toggle" {
	1646	set cell [expr {$_settings($this-showcell) == 0}]
	1647	}
	1648	"update" {
	1649	set cell $_settings($this-showcell)
	1650	}
	1651	default {
	1652	error "bad option \"$option\": should be on, off, toggle, or update"
	1653	}
	1654	}
	1655	if { $cell == $_settings($this-showcell) && $option != "update"} {
	1656	# nothing to do
	1657	return
	1658	}
[5015]	1659	array unset _imagecache
[1943]	1660	if { $cell } {
	1661	Rappture::Tooltip::for $itk_component(ortho) \
	1662	"Hide the cell."
	1663	set _settings($this-showcell) 1
[3421]	1664	ServerCmd "raw {show everything,unitcell}"
[1943]	1665	} else {
	1666	Rappture::Tooltip::for $itk_component(ortho) \
	1667	"Show the cell."
	1668	set _settings($this-showcell) 0
[3421]	1669	ServerCmd "raw {hide everything,unitcell}"
[1943]	1670	}
	1671	}
[1277]	1672
[1943]	1673
[690]	1674	#
[1220]	1675	# ResetView
	1676	#
	1677	itcl::body Rappture::MolvisViewer::ResetView {} {
[1438]	1678	array set _view {
[1929]	1679	theta 45
	1680	phi 45
	1681	psi 0
	1682	mx 0
	1683	my 0
	1684	mz 0
	1685	x 0
	1686	y 0
	1687	z 0
	1688	zoom 0
	1689	width 0
	1690	height 0
[1220]	1691	}
[3421]	1692	ServerCmd "reset"
[2460]	1693	DoResize
[3421]	1694	ServerCmd "rotate $_view(mx) $_view(my) $_view(mz)"
[1438]	1695	debug "ResetView: rotate $_view(mx) $_view(my) $_view(mz)"
[3421]	1696	ServerCmd "pan $_view(x) $_view(y)"
	1697	ServerCmd "zoom $_view(zoom)"
[1220]	1698	}
	1699
[690]	1700
[1344]	1701	itcl::body Rappture::MolvisViewer::WaitIcon { option widget } {
	1702	switch -- $option {
[1929]	1703	"start" {
	1704	$_dispatcher dispatch $this !waiticon \
	1705	"[itcl::code $this WaitIcon "next" $widget] ; list"
	1706	set _icon 0
	1707	$widget configure -image [Rappture::icon bigroller${_icon}]
	1708	$_dispatcher event -after 100 !waiticon
	1709	}
	1710	"next" {
	1711	incr _icon
	1712	if { $_icon >= 8 } {
	1713	set _icon 0
	1714	}
	1715	$widget configure -image [Rappture::icon bigroller${_icon}]
	1716	$_dispatcher event -after 100 !waiticon
	1717	}
	1718	"stop" {
	1719	$_dispatcher cancel !waiticon
	1720	}
[1344]	1721	}
	1722	}
[5015]	1723
[1562]	1724	itcl::body Rappture::MolvisViewer::GetImage { widget } {
[1438]	1725	set token "print[incr _nextToken]"
	1726	set var ::Rappture::MolvisViewer::_hardcopy($this-$token)
[1344]	1727	set $var ""
	1728
[5015]	1729	set controls $_downloadPopup(image_controls)
[2688]	1730	set combo $controls.size
[1562]	1731	set size [$combo translate [$combo value]]
	1732	switch -- $size {
[1929]	1733	"standard" {
	1734	set width 1200
	1735	set height 1200
	1736	}
	1737	"highquality" {
	1738	set width 2400
	1739	set height 2400
	1740	}
	1741	"draft" {
	1742	set width 400
	1743	set height 400
	1744	}
	1745	default {
[2688]	1746	error "unknown image size [$combo value]"
[1929]	1747	}
[1562]	1748	}
[1344]	1749	# Setup an automatic timeout procedure.
	1750	$_dispatcher dispatch $this !pngtimeout "set $var {} ; list"
[5015]	1751
[2691]	1752	set popup .molvisviewerimagedownload
[1547]	1753	if { ![winfo exists $popup] } {
[1929]	1754	Rappture::Balloon $popup -title "Generating file..."
	1755	set inner [$popup component inner]
	1756	label $inner.title -text "Generating hardcopy." -font "Arial 10 bold"
	1757	label $inner.please -text "This may take a minute." -font "Arial 10"
	1758	label $inner.icon -image [Rappture::icon bigroller0]
	1759	button $inner.cancel -text "Cancel" -font "Arial 10 bold" \
	1760	-command [list set $var ""]
	1761	blt::table $inner \
[3441]	1762	0,0 $inner.title -cspan 2 \
[1929]	1763	1,0 $inner.please -anchor w \
	1764	1,1 $inner.icon -anchor e \
[5015]	1765	2,0 $inner.cancel -cspan 2
	1766	blt::table configure $inner r0 -pady 4
	1767	blt::table configure $inner r2 -pady 4
[3454]	1768	bind $inner.cancel <Return> [list $inner.cancel invoke]
	1769	bind $inner.cancel <KP_Enter> [list $inner.cancel invoke]
[1421]	1770	} else {
[1929]	1771	set inner [$popup component inner]
[1421]	1772	}
[2688]	1773	set combo $controls.bgcolor
[1562]	1774	set bgcolor [$combo translate [$combo value]]
[5015]	1775
[1344]	1776	$_dispatcher event -after 60000 !pngtimeout
	1777	WaitIcon start $inner.icon
[2606]	1778	grab set $inner
[1344]	1779	focus $inner.cancel
[5015]	1780
[3421]	1781	ServerCmd "print $token $width $height $bgcolor"
[1344]	1782
	1783	$popup activate $widget below
[5015]	1784	# We wait here for either
	1785	# 1) the png to be delivered or
	1786	# 2) timeout or
[1344]	1787	# 3) user cancels the operation.
	1788	tkwait variable $var
[1349]	1789
	1790	# Clean up.
[1344]	1791	$_dispatcher cancel !pngtimeout
	1792	WaitIcon stop $inner.icon
	1793	grab release $inner
	1794	$popup deactivate
	1795	update
[1349]	1796
[1438]	1797	if { $_hardcopy($this-$token) != "" } {
[2688]	1798	set combo $controls.format
	1799	set fmt [$combo translate [$combo value]]
	1800	switch -- $fmt {
[1929]	1801	"jpg" {
	1802	set img [image create photo -data $_hardcopy($this-$token)]
	1803	set bytes [$img data -format "jpeg -quality 100"]
	1804	set bytes [Rappture::encoding::decode -as b64 $bytes]
	1805	return [list .jpg $bytes]
	1806	}
	1807	"gif" {
	1808	set img [image create photo -data $_hardcopy($this-$token)]
	1809	set bytes [$img data -format "gif"]
	1810	set bytes [Rappture::encoding::decode -as b64 $bytes]
	1811	return [list .gif $bytes]
	1812	}
	1813	"png" {
	1814	return [list .png $_hardcopy($this-$token)]
	1815	}
	1816	}
[1344]	1817	}
	1818	return ""
[1373]	1819	}
[1531]	1820
	1821	# ----------------------------------------------------------------------
[1943]	1822	# USAGE: SphereScale radius ?model?
	1823	# SphereScale update ?model?
[1531]	1824	#
	1825	# Used internally to change the molecular atom scale used to render
[5015]	1826	# our scene.
[1531]	1827	#
[5015]	1828	# Note: Only sets the specified radius for active models. If the model
[1531]	1829	# is inactive, then it overridden with the value "0.1".
	1830	# ----------------------------------------------------------------------
	1831
[1943]	1832	itcl::body Rappture::MolvisViewer::SphereScale { option {models "all"} } {
[1531]	1833	if { $option == "update" } {
[1929]	1834	set radius $_settings($this-spherescale)
[1531]	1835	} elseif { [string is double $option] } {
[1929]	1836	set radius $option
	1837	if { ($radius < 0.1) \|\| ($radius > 2.0) } {
	1838	error "bad atom size \"$radius\""
	1839	}
[1531]	1840	} else {
[1929]	1841	error "bad option \"$option\""
[1531]	1842	}
[1550]	1843	set _settings($this-spherescale) $radius
[1531]	1844	if { $models == "all" } {
[3421]	1845	ServerCmd "spherescale -model all $radius"
[1929]	1846	return
[1531]	1847	}
	1848	set overrideradius [expr $radius * 0.8]
[3421]	1849	ServerCmd "spherescale -model all $overrideradius"
[1531]	1850	foreach model $models {
[1929]	1851	if { [info exists _active($model)] } {
[3421]	1852	ServerCmd "spherescale -model $model $radius"
[1929]	1853	}
[1531]	1854	}
	1855	}
	1856
	1857	# ----------------------------------------------------------------------
[1943]	1858	# USAGE: StickRadius radius ?models?
[2744]	1859	# StickRadius update ?models?
[1531]	1860	#
[1550]	1861	# Used internally to change the stick radius used to render
[1531]	1862	# our scene.
	1863	#
[5015]	1864	# Note: Only sets the specified radius for active models. If the model
[1531]	1865	# is inactive, then it overridden with the value "0.25".
	1866	# ----------------------------------------------------------------------
	1867
[1943]	1868	itcl::body Rappture::MolvisViewer::StickRadius { option {models "all"} } {
[1531]	1869	if { $option == "update" } {
[1929]	1870	set radius $_settings($this-stickradius)
[1531]	1871	} elseif { [string is double $option] } {
[1929]	1872	set radius $option
	1873	if { ($radius < 0.1) \|\| ($radius > 2.0) } {
	1874	error "bad stick radius \"$radius\""
	1875	}
[1531]	1876	} else {
[1929]	1877	error "bad option \"$option\""
[1531]	1878	}
[1550]	1879	set _settings($this-stickradius) $radius
[1531]	1880	if { $models == "all" } {
[3421]	1881	ServerCmd "stickradius -model all $radius"
[1929]	1882	return
[1531]	1883	}
[1550]	1884	set overrideradius [expr $radius * 0.8]
[3421]	1885	ServerCmd "stickradius -model all $overrideradius"
[1531]	1886	foreach model $models {
[1929]	1887	if { [info exists _active($model)] } {
[3421]	1888	ServerCmd "stickradius -model $model $radius"
[1929]	1889	}
[1531]	1890	}
	1891	}
	1892
	1893	# ----------------------------------------------------------------------
[1943]	1894	# USAGE: Opacity value ?models?
[2744]	1895	# Opacity update ?models?
[1531]	1896	#
[1550]	1897	# Used internally to change the opacity (transparency) used to render
[1531]	1898	# our scene.
	1899	#
[5015]	1900	# Note: Only sets the specified transparency for active models. If the model
[1531]	1901	# is inactive, then it overridden with the value "0.75".
	1902	# ----------------------------------------------------------------------
	1903
[1995]	1904	itcl::body Rappture::MolvisViewer::Opacity { option } {
[2688]	1905	array unset _imagecache
[1531]	1906	if { $option == "update" } {
[1929]	1907	set opacity $_settings($this-opacity)
[1531]	1908	} elseif { [string is double $option] } {
[1929]	1909	set opacity $option
	1910	if { ($opacity < 0.0) \|\| ($opacity > 1.0) } {
	1911	error "bad opacity \"$opacity\""
	1912	}
[1531]	1913	} else {
[1929]	1914	error "bad option \"$option\""
[1531]	1915	}
	1916	set _settings($this-opacity) $opacity
[1711]	1917	set transparency [expr 1.0 - $opacity]
[1995]	1918	set models [array names _active]
	1919	if { [llength $models] == 0 } {
[3421]	1920	ServerCmd "transparency -model all $transparency"
[1929]	1921	return
[1531]	1922	}
	1923	set overridetransparency 0.60
[3421]	1924	ServerCmd "transparency -model all $overridetransparency"
[1531]	1925	foreach model $models {
[3421]	1926	ServerCmd "transparency -model $model $transparency"
[1531]	1927	}
	1928	}
	1929
	1930	# ----------------------------------------------------------------------
	1931	# USAGE: labels on\|off\|toggle
	1932	# USAGE: labels update
	1933	#
	1934	# Used internally to turn labels associated with atoms on/off, and to
	1935	# update the positions of the labels so they sit on top of each atom.
	1936	# ----------------------------------------------------------------------
	1937	itcl::body Rappture::MolvisViewer::labels {option {models "all"}} {
	1938	set showlabels $_settings($this-showlabels)
	1939	if { $option == "update" } {
[1929]	1940	set showlabels $_settings($this-showlabels)
[1531]	1941	} elseif { [string is boolean $option] } {
[1929]	1942	set showlabels $option
[1531]	1943	} else {
[1929]	1944	error "bad option \"$option\""
[1531]	1945	}
[2688]	1946	# Clear the image cache
	1947	array unset _imagecache
[1531]	1948	set _settings($this-showlabels) $showlabels
	1949	if { $models == "all" } {
[3421]	1950	ServerCmd "label -model all $showlabels"
[1929]	1951	return
[1531]	1952	}
[3421]	1953	ServerCmd "label -model all off"
[1556]	1954	if { $showlabels } {
[1929]	1955	foreach model $models {
	1956	if { [info exists _active($model)] } {
[3421]	1957	ServerCmd "label -model $model $showlabels"
[1929]	1958	}
	1959	}
[1531]	1960	}
	1961	}
[1550]	1962
	1963	# ----------------------------------------------------------------------
[1943]	1964	# USAGE: CartoonTrace on\|off\|toggle
	1965	# USAGE: CartoonTrace update
[1550]	1966	#
	1967	# Used internally to turn labels associated with atoms on/off, and to
	1968	# update the positions of the labels so they sit on top of each atom.
	1969	# ----------------------------------------------------------------------
[1943]	1970	itcl::body Rappture::MolvisViewer::CartoonTrace {option {models "all"}} {
[5015]	1971	array unset _imagecache
[1550]	1972	set trace $_settings($this-cartoontrace)
	1973	if { $option == "update" } {
[1929]	1974	set trace $_settings($this-cartoontrace)
[1550]	1975	} elseif { [string is boolean $option] } {
[1929]	1976	set trace $option
[1550]	1977	} else {
[1929]	1978	error "bad option \"$option\""
[1550]	1979	}
	1980	set _settings($this-cartoontrace) $trace
	1981	if { $models == "all" } {
[3421]	1982	ServerCmd "cartoontrace -model all $trace"
[1929]	1983	return
[1550]	1984	}
[3421]	1985	ServerCmd "cartoontrace -model all off"
[1556]	1986	if { $trace } {
[1929]	1987	foreach model $models {
	1988	if { [info exists _active($model)] } {
[3421]	1989	ServerCmd "cartoontrace -model $model $trace"
[1929]	1990	}
	1991	}
[1550]	1992	}
	1993	}
[1562]	1994
[2688]	1995	itcl::body Rappture::MolvisViewer::AddImageControls { inner widget } {
[5015]	1996	label $inner.size_l -text "Size:" -font "Arial 9"
[2688]	1997	set _downloadPopup(image_controls) $inner
[1562]	1998	set img $_image(plot)
	1999	set res "[image width $img]x[image height $img]"
[2688]	2000	Rappture::Combobox $inner.size -width 30 -editable no
	2001	$inner.size choices insert end \
[1929]	2002	"draft" "Draft (400x400)" \
	2003	"standard" "Standard (1200x1200)" \
	2004	"highquality" "High Quality (2400x2400)"
[1562]	2005
[5015]	2006	label $inner.bgcolor_l -text "Background:" -font "Arial 9"
[2688]	2007	Rappture::Combobox $inner.bgcolor -width 30 -editable no
	2008	$inner.bgcolor choices insert end \
[1929]	2009	"black" "Black" \
	2010	"white" "White" \
[5015]	2011	"none" "Transparent (PNG only)"
[1562]	2012
[5015]	2013	label $inner.format_l -text "Format:" -font "Arial 9"
[2688]	2014	Rappture::Combobox $inner.format -width 30 -editable no
	2015	$inner.format choices insert end \
	2016	"png" "PNG (Portable Network Graphics format)" \
	2017	"jpg" "JPEG (Joint Photographic Experts Group format)" \
	2018	"gif" "GIF (GIF Graphics Interchange Format)"
[1562]	2019
[2688]	2020	set f [frame $inner.frame]
	2021	button $f.ok -text "Save" \
[2744]	2022	-highlightthickness 0 -pady 3 -padx 3 \
	2023	-command [itcl::code $this SetWaitVariable 1] \
	2024	-compound left \
	2025	-image [Rappture::icon download
[2688]	2026	]
	2027	button $f.cancel -text "Cancel" \
[2744]	2028	-highlightthickness 0 -pady 3 -padx 3 \
	2029	-command [itcl::code $this SetWaitVariable 0] \
	2030	-compound left \
	2031	-image [Rappture::icon cancel]
[2688]	2032	blt::table $f \
[2744]	2033	0,0 $f.ok \
[5015]	2034	0,1 $f.cancel
[1562]	2035
	2036	blt::table $inner \
[2688]	2037	0,0 $inner.format_l -anchor e \
	2038	0,1 $inner.format -anchor w -fill x \
	2039	1,0 $inner.size_l -anchor e \
	2040	1,1 $inner.size -anchor w -fill x \
	2041	2,0 $inner.bgcolor_l -anchor e \
	2042	2,1 $inner.bgcolor -anchor w -fill x \
	2043	3,0 $f -cspan 2 -fill x
	2044	blt::table configure $inner r0 r1 r2 r3 -pady { 4 0 }
	2045	blt::table configure $inner r3 -pady { 4 4 }
	2046	$inner.bgcolor value "Black"
	2047	$inner.size value "Draft (400x400)"
[5015]	2048	$inner.format value "PNG (Portable Network Graphics format)"
[1562]	2049	}
	2050
[1957]	2051	itcl::body Rappture::MolvisViewer::snap { w h } {
	2052	if { $w <= 0 \|\| $h <= 0 } {
	2053	set w [image width $_image(plot)]
	2054	set h [image height $_image(plot)]
[5015]	2055	}
[1957]	2056	set tag "$_state(client),$_rocker(client)"
	2057	if { $_image(id) != "$tag" } {
	2058	while { ![info exists _imagecache($tag)] } {
	2059	update idletasks
	2060	update
	2061	after 100
	2062	}
	2063	if { [info exists _imagecache($tag)] } {
	2064	$_image(plot) configure -data $_imagecache($tag)
	2065	set _image(id) "$tag"
	2066	}
	2067	}
	2068	set img [image create picture -width $w -height $h]
	2069	$img resample $_image(plot)
	2070	return $img
	2071	}
	2072
	2073	# FIXME: Handle 2D vectors
	2074	itcl::body Rappture::MolvisViewer::ComputeParallelepipedVertices { dataobj } {
	2075	# Create a vector for every 3D point
	2076	blt::vector point0(3) point1(3) point2(3) point3(3) point4(3) point5(3) \
[2744]	2077	point6(3) point7(3) origin(3) scale(3)
[1957]	2078
	2079	set count 0
	2080	set parent [$dataobj element -as object "components.parallelepiped"]
	2081	foreach child [$parent children] {
[2744]	2082	if { ![string match "vector*" $child] } {
	2083	continue
	2084	}
	2085	incr count
	2086	set values [$parent get $child]
	2087	regexp -all {,} $values { } values
	2088	point$count set $values
[1957]	2089	}
	2090	itcl::delete object $parent
	2091	if { $count < 1 \|\| $count > 3 } {
[2744]	2092	error "bad number of vectors supplied to parallelepiped"
[1957]	2093	}
[2015]	2094	point0 set { 0.0 0.0 0.0 }
	2095	point4 expr {point2 + point1}
	2096	point5 expr {point4 + point3}
	2097	point6 expr {point2 + point3}
	2098	point7 expr {point1 + point3}
	2099
[1957]	2100	set values [$dataobj get components.parallelepiped.scale]
	2101	set n [llength $values]
	2102	scale set { 1.0 1.0 1.0 }
	2103	if { $n == 1 } {
[2744]	2104	set scale(0:2) [lindex $values 0]
[1957]	2105	} elseif { $n == 2 } {
[2744]	2106	set scale(0:1) [lindex $values 0]
[1957]	2107	} elseif { $n == 3 } {
[2744]	2108	scale set $values
[1957]	2109	}
	2110	set values [$dataobj get components.parallelepiped.origin]
	2111	set n [llength $values]
	2112	origin set { 0.0 0.0 0.0 }
	2113	if { $n == 1 } {
[2744]	2114	set origin(0) [lindex $values 0]
[1957]	2115	} elseif { $n == 2 } {
[2744]	2116	set origin(0) [lindex $values 0]
	2117	set origin(1) [lindex $values 1]
[1957]	2118	} elseif { $n == 3 } {
[2744]	2119	origin set $values
[1957]	2120	}
	2121
[5015]	2122	# Scale and translate points
[1995]	2123	for { set i 0 } { $i < 8 } { incr i } {
[2744]	2124	point${i} expr "(point${i} * scale) + origin"
[1995]	2125	}
	2126
[1957]	2127	# Generate vertices as a string for PyMOL
	2128	set vertices ""
	2129	foreach n { 0 1 0 2 0 3 1 4 2 4 2 6 1 7 3 7 5 7 4 5 3 6 5 } {
[2744]	2130	set values [point${n} range 0 end]
	2131	append vertices "\[ [join $values {, }] \], \\\n"
[1957]	2132	}
[2014]	2133	set values [point6 range 0 end]
[1957]	2134	append vertices "\[ [join $values {, }] \] \\\n"
	2135	blt::vector destroy point0 point1 point2 point3 point4 point5 point6 \
[2744]	2136	point7 origin scale
[1957]	2137	return $vertices
	2138	}
[2628]	2139
	2140
	2141	# ----------------------------------------------------------------------
	2142	# OPTION: -device
	2143	# ----------------------------------------------------------------------
	2144	itcl::configbody Rappture::MolvisViewer::device {
	2145	if {$itk_option(-device) != "" } {
	2146	if {![Rappture::library isvalid $itk_option(-device)]} {
	2147	error "bad value \"$itk_option(-device)\": should be Rappture::library object"
	2148	}
	2149	$this delete
	2150	$this add $itk_option(-device)
	2151	} else {
	2152	$this delete
	2153	}
	2154
	2155	if { [isconnected] } {
	2156	$_dispatcher event -idle !rebuild
	2157	}
	2158	}
	2159

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