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source: trunk/gui/scripts/molvisviewer.tcl @ 3899

Last change on this file since 3899 was 3813, checked in by ldelgass, 11 years ago
Fix bug in 'add' method of viewer widgets: list search for existing dataobj entry was wrong (list and pattern transposed), causing potential duplicate entries in dataobj list.
File size: 73.3 KB

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

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