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source: branches/uq/gui/scripts/molvisviewer.tcl @ 5850

Last change on this file since 5850 was 5850, checked in by gah, 9 years ago
merge accumulative changes from 1.3 branch into uq branch
File size: 73.6 KB

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

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