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source: trunk/gui/scripts/molvisviewer.tcl @ 3770

Last change on this file since 3770 was 3637, checked in by gah, 11 years ago
add pdb to vtk converter to drawing
File size: 73.5 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
453	foreach {opt val} $options {
454	if {![info exists params($opt)]} {
455	error "bad settings \"$opt\": should be [join [lsort [array names params]] {, }]"
456	}
457	set params($opt) $val
458	}
459
460	set pos [lsearch -exact $dataobj $_dlist]
461
462	if {$pos < 0} {
463	if {![Rappture::library isvalid $dataobj]} {
464	error "bad value \"$dataobj\": should be Rappture::library object"
465	}
466
467	if { !$_settings($this-showlabels-initialized) } {
468	set showlabels [$dataobj get components.molecule.about.emblems]
469	if { $showlabels != "" && [string is boolean $showlabels] } {
470	set _settings($this-showlabels) $showlabels
471	}
472	}
473
474	lappend _dlist $dataobj
475	if { $params(-brightness) >= 0.5 } {
476	set _dobj2transparency($dataobj) "ghost"
477	} else {
478	set _dobj2transparency($dataobj) "normal"
479	}
480	set _dobj2raise($dataobj) $params(-raise)
481	debug "setting parameters for $dataobj\n"
482
483	if { [isconnected] } {
484	$_dispatcher event -idle !rebuild
485	}
486	}
487	}
488
489	# ----------------------------------------------------------------------
490	# USAGE: delete ?<dataobj> <dataobj> ...?
491	#
492	# Clients use this to delete a dataobj from the plot. If no dataobjs
493	# are specified, then all dataobjs are deleted.
494	# ----------------------------------------------------------------------
495	itcl::body Rappture::MolvisViewer::delete { args } {
496	if {[llength $args] == 0} {
497	set args $_dlist
498	}
499
500	# delete all specified dataobjs
501	set changed 0
502	foreach dataobj $args {
503	set pos [lsearch -exact $_dlist $dataobj]
504	if {$pos >= 0} {
505	set _dlist [lreplace $_dlist $pos $pos]
506	if { [info exists _obj2models($dataobj)] } {
507	foreach model $_obj2models($dataobj) {
508	array unset _active $model
509	}
510	}
511	array unset _obj2models $dataobj
512	array unset _dobj2transparency $dataobj
513	array unset _dobj2color $dataobj
514	array unset _dobj2width $dataobj
515	array unset _dobj2dashes $dataobj
516	array unset _dobj2raise $dataobj
517	set changed 1
518	}
519	}
520
521	# if anything changed, then rebuild the plot
522	if {$changed} {
523	if { [isconnected] } {
524	$_dispatcher event -idle !rebuild
525	}
526	}
527	}
528
529	# ----------------------------------------------------------------------
530	# USAGE: get
531	#
532	# Clients use this to query the list of objects being plotted, in
533	# order from bottom to top of this result.
534	# ----------------------------------------------------------------------
535	itcl::body Rappture::MolvisViewer::get {} {
536	# put the dataobj list in order according to -raise options
537	set dlist $_dlist
538	foreach obj $dlist {
539	if {[info exists _dobj2raise($obj)] && $_dobj2raise($obj)} {
540	set i [lsearch -exact $dlist $obj]
541	if {$i >= 0} {
542	set dlist [lreplace $dlist $i $i]
543	lappend dlist $obj
544	}
545	}
546	}
547	return $dlist
548	}
549
550	# ----------------------------------------------------------------------
551	# USAGE: download coming
552	# USAGE: download controls <downloadCommand>
553	# USAGE: download now
554	#
555	# Clients use this method to create a downloadable representation
556	# of the plot. Returns a list of the form {ext string}, where
557	# "ext" is the file extension (indicating the type of data) and
558	# "string" is the data itself.
559	# ----------------------------------------------------------------------
560	itcl::body Rappture::MolvisViewer::download {option args} {
561	switch $option {
562	coming {}
563	controls {
564	set popup .molvisviewerdownload
565	if {![winfo exists $popup]} {
566	# if we haven't created the popup yet, do it now
567	Rappture::Balloon $popup \
568	-title "[Rappture::filexfer::label downloadWord] as..."
569	set inner [$popup component inner]
570	label $inner.summary -text "" -anchor w
571	radiobutton $inner.pdb \
572	-text "PDB Protein Data Bank Format File" \
573	-variable [itcl::scope _downloadPopup(format)] \
574	-font "Arial 10 " \
575	-value pdb
576	Rappture::Tooltip::for $inner.pdb \
577	"Save as PDB Protein Data Bank format file."
578	radiobutton $inner.image -text "Image (PNG/JPEG/GIF)" \
579	-variable [itcl::scope _downloadPopup(format)] \
580	-font "Arial 10 " \
581	-value image
582	Rappture::Tooltip::for $inner.image \
583	"Save as image."
584	set f [frame $inner.frame]
585	button $f.ok -text "Save" \
586	-highlightthickness 0 -pady 3 -padx 3 \
587	-command [lindex $args 0] \
588	-compound left \
589	-image [Rappture::icon download]
590	button $f.cancel -text "Cancel" \
591	-highlightthickness 0 -pady 3 -padx 3 \
592	-command [list $popup deactivate] \
593	-compound left \
594	-image [Rappture::icon cancel]
595	blt::table $f \
596	0,0 $f.ok \
597	0,1 $f.cancel
598	blt::table $inner \
599	0,0 $inner.summary -anchor w \
600	1,0 $inner.pdb -anchor w \
601	2,0 $inner.image -anchor w \
602	3,0 $f -fill x -pady 4
603	$inner.pdb select
604	} else {
605	set inner [$popup component inner]
606	}
607	set num [llength [get]]
608	set num [expr {($num == 1) ? "1 result" : "$num results"}]
609	set word [Rappture::filexfer::label downloadWord]
610	$inner.summary configure -text "$word $num in the following format:"
611	update idletasks ; # Fix initial sizes
612	return $popup
613	}
614	now {
615	set popup .molvisviewerdownload
616	if {[winfo exists $popup]} {
617	$popup deactivate
618	}
619	switch -- $_downloadPopup(format) {
620	"pdb" {
621	return [list .pdb $_pdbdata]
622	}
623	"image" {
624	set popup .molvisviewerimage
625	if { ![winfo exists $popup] } {
626	# Create the balloon popup and and the print image
627	# dialog widget to it.
628	Rappture::Balloon $popup -title "Save as image..." \
629	-deactivatecommand \
630	[itcl::code $this SetWaitVariable 0]
631	set inner [$popup component inner]
632	# Add image controls to the ballon popup
633	AddImageControls $inner [lindex $args 0]
634	} else {
635	set inner [$popup component inner]
636	}
637	update
638	# Activate the popup and call for the output.
639	foreach { widget toolName plotName } $args break
640	SetWaitVariable 0
641	$popup activate $widget left
642	set bool [WaitForResponse]
643	$popup deactivate
644	if { $bool } {
645	return [GetImage $widget]
646	}
647	return ""
648	}
649	}
650	}
651	default {
652	error "bad option \"$option\": should be coming, controls, now"
653	}
654	}
655	}
656
657	#
658	# isconnected --
659	#
660	# Indicates if we are currently connected to the visualization server.
661	#
662	itcl::body Rappture::MolvisViewer::isconnected {} {
663	return [VisViewer::IsConnected]
664	}
665
666
667	#
668	# Connect --
669	#
670	# Establishes a connection to a new visualization server.
671	#
672	itcl::body Rappture::MolvisViewer::Connect {} {
673	global readyForNextFrame
674	set readyForNextFrame 1
675	if { [isconnected] } {
676	return 1
677	}
678	set hosts [GetServerList "pymol"]
679	if { "" == $hosts } {
680	return 0
681	}
682	set _reset 1
683	set result [VisViewer::Connect $hosts]
684	if { $result } {
685	if { $_reportClientInfo } {
686	# Tell the server the viewer, hub, user and session.
687	# Do this immediately on connect before buffing any commands
688	global env
689
690	set info {}
691	set user "???"
692	if { [info exists env(USER)] } {
693	set user $env(USER)
694	}
695	set session "???"
696	if { [info exists env(SESSION)] } {
697	set session $env(SESSION)
698	}
699	lappend info "hub" [exec hostname]
700	lappend info "client" "molvisviewer"
701	lappend info "user" $user
702	lappend info "session" $session
703	ServerCmd "clientinfo [list $info]"
704	}
705
706	$_dispatcher event -idle !rebuild
707	}
708	return $result
709	}
710
711	#
712	# Disconnect --
713	#
714	# Clients use this method to disconnect from the current rendering
715	# server.
716	#
717	itcl::body Rappture::MolvisViewer::Disconnect {} {
718	VisViewer::Disconnect
719
720	# disconnected -- no more data sitting on server
721	catch { after cancel $_rocker(afterid) }
722	catch { after cancel $_mevent(afterid) }
723	array unset _dataobjs
724	array unset _model
725	array unset _mlist
726	array unset _imagecache
727
728	set _state(server) 1
729	set _state(client) 1
730	global readyForNextFrame
731	set readyForNextFrame 1
732	set _reset 1
733	}
734
735	itcl::body Rappture::MolvisViewer::ServerCmd { cmd } {
736	debug "in ServerCmd ($cmd)\n"
737
738	if { $_state(server) != $_state(client) } {
739	SendCmd "frame -defer $_state(client)"
740	set _state(server) $_state(client)
741	}
742	if { $_rocker(server) != $_rocker(client) } {
743	SendCmd "rock -defer $_rocker(client)"
744	set _rocker(server) $_rocker(client)
745	}
746	SendCmd "$cmd"
747	}
748
749	#
750	# ReceiveImage -bytes <size>
751	#
752	# Invoked automatically whenever the "image" command comes in from
753	# the rendering server. Indicates that binary image data with the
754	# specified <size> will follow.
755	#
756	set count 0
757	itcl::body Rappture::MolvisViewer::ReceiveImage { size cacheid frame rock } {
758	global readyForNextFrame
759	set readyForNextFrame 1
760	set tag "$frame,$rock"
761	global count
762	incr count
763	if { $cacheid != $_cacheid } {
764	array unset _imagecache
765	set _cacheid $cacheid
766	}
767	set data [ReceiveBytes $size]
768	#debug "success: reading $size bytes from proxy\n"
769	if { [string match "print*" $cacheid] } {
770	# $frame is the token that we sent to the proxy.
771	set _hardcopy($this-$cacheid) $data
772	puts stderr "setting _hardcopy($this-$cacheid)"
773	} else {
774	set _imagecache($tag) $data
775	#debug "CACHED: $tag,$cacheid"
776	$_image(plot) configure -data $data
777	set _image(id) $tag
778	}
779	}
780
781	itcl::body Rappture::MolvisViewer::BuildSettingsTab {} {
782	set fg [option get $itk_component(hull) font Font]
783
784	set inner [$itk_component(main) insert end \
785	-title "Settings" \
786	-icon [Rappture::icon wrench]]
787	$inner configure -borderwidth 4
788
789	label $inner.pict -image $_settings($this-modelimg)
790
791	label $inner.rep_l -text "Molecule Representation" \
792	-font "Arial 9"
793
794	itk_component add representation {
795	Rappture::Combobox $inner.rep -width 20 -editable no
796	}
797	$inner.rep choices insert end \
798	"ballnstick" "ball and stick" \
799	"spheres" "spheres" \
800	"sticks" "sticks" \
801	"lines" "lines" \
802	"cartoon" "cartoon"
803
804	bind $inner.rep <<Value>> [itcl::code $this Representation]
805	$inner.rep value "ball and stick"
806
807	scale $inner.spherescale -width 10 -font "Arial 9" \
808	-from 0.1 -to 2.0 -resolution 0.05 -label "Sphere Scale" \
809	-showvalue true -orient horizontal \
810	-command [itcl::code $this EventuallyChangeSettings] \
811	-variable Rappture::MolvisViewer::_settings($this-spherescale)
812	$inner.spherescale set $_settings($this-spherescale)
813	Rappture::Tooltip::for $inner.spherescale \
814	"Adjust scale of atoms (spheres or balls). 1.0 is the full VDW radius."
815
816	scale $inner.stickradius -width 10 -font "Arial 9" \
817	-from 0.1 -to 1.0 -resolution 0.025 -label "Stick Radius" \
818	-showvalue true -orient horizontal \
819	-command [itcl::code $this EventuallyChangeSettings] \
820	-variable Rappture::MolvisViewer::_settings($this-stickradius)
821	Rappture::Tooltip::for $inner.stickradius \
822	"Adjust scale of bonds (sticks)."
823	$inner.stickradius set $_settings($this-stickradius)
824
825	checkbutton $inner.labels -text "Show labels on atoms" \
826	-command [itcl::code $this labels update] \
827	-variable [itcl::scope _settings($this-showlabels)] \
828	-font "Arial 9"
829	Rappture::Tooltip::for $inner.labels \
830	"Display atom symbol and serial number."
831
832	checkbutton $inner.rock -text "Rock model back and forth" \
833	-command [itcl::code $this Rock toggle] \
834	-variable Rappture::MolvisViewer::_settings($this-rock) \
835	-font "Arial 9"
836	Rappture::Tooltip::for $inner.rock \
837	"Rotate the object back and forth around the y-axis."
838
839	checkbutton $inner.ortho -text "Orthoscopic projection" \
840	-command [itcl::code $this OrthoProjection update] \
841	-variable Rappture::MolvisViewer::_settings($this-ortho) \
842	-font "Arial 9"
843	Rappture::Tooltip::for $inner.ortho \
844	"Toggle between orthoscopic/perspective projection modes."
845
846	checkbutton $inner.cartoontrace -text "Cartoon Trace" \
847	-command [itcl::code $this CartoonTrace update] \
848	-variable [itcl::scope _settings($this-cartoontrace)] \
849	-font "Arial 9"
850	Rappture::Tooltip::for $inner.cartoontrace \
851	"Set cartoon representation of bonds (sticks)."
852
853	checkbutton $inner.cell -text "Parallelepiped" \
854	-command [itcl::code $this Cell toggle] \
855	-font "Arial 9"
856	$inner.cell select
857
858	label $inner.spacer
859	blt::table $inner \
860	0,0 $inner.labels -anchor w -pady {1 0} \
861	1,0 $inner.rock -anchor w -pady {1 0} \
862	2,0 $inner.ortho -anchor w -pady {1 0} \
863	3,0 $inner.cartoontrace -anchor w -pady {1 0} \
864	4,0 $inner.cell -anchor w -pady {1 0} \
865	5,0 $inner.rep_l -anchor w -pady { 2 0 } \
866	6,0 $inner.rep -anchor w \
867	7,0 $inner.spherescale -fill x -pady {3 0} \
868	8,0 $inner.stickradius -fill x -pady {1 0} \
869
870	blt::table configure $inner r* -resize none
871	blt::table configure $inner r10 -resize expand
872	}
873
874	# ----------------------------------------------------------------------
875	# USAGE: Rebuild
876	#
877	# Called automatically whenever something changes that affects the
878	# data in the widget. Clears any existing data and rebuilds the
879	# widget to display new data.
880	# ----------------------------------------------------------------------
881	itcl::body Rappture::MolvisViewer::Rebuild {} {
882	debug "in rebuild"
883	set changed 0
884
885	# Turn on buffering of commands to the server. We don't want to
886	# be preempted by a server disconnect/reconnect (that automatically
887	# generates a new call to Rebuild).
888	StartBufferingCommands
889	set _cell 0
890
891	if { $_reset } {
892	set _rocker(server) 0
893	set _cacheid 0
894
895	ServerCmd "raw -defer {set auto_color,0}"
896	ServerCmd "raw -defer {set auto_show_lines,0}"
897	}
898	set _first ""
899	set dlist [get]
900	foreach dataobj $dlist {
901	if { $_first == "" } {
902	set _first $dataobj
903	}
904	set model [$dataobj get components.molecule.model]
905	if {"" == $model } {
906	set model "molecule"
907	scan $dataobj "::libraryObj%d" suffix
908	set model $model$suffix
909	}
910	lappend _obj2models($dataobj) $model
911	set state [$dataobj get components.molecule.state]
912	if {"" == $state} {
913	set state $_state(server)
914	}
915	if { ![info exists _mlist($model)] } { # new, turn on
916	set _mlist($model) 2
917	} elseif { $_mlist($model) == 1 } { # on, leave on
918	set _mlist($model) 3
919	} elseif { $_mlist($model) == 0 } { # off, turn on
920	set _mlist($model) 2
921	}
922	if { ![info exists _dataobjs($model-$state)] } {
923	set data1 ""
924	set serial 1
925
926	if { $_reportClientInfo } {
927	set parent [$dataobj parent -as object]
928	while { $parent != "" } {
929	set xmlobj $parent
930	set parent [$parent parent -as object]
931	}
932	set info {}
933	lappend info "tool_id" [$xmlobj get tool.id]
934	lappend info "tool_name" [$xmlobj get tool.name]
935	lappend info "tool_title" [$xmlobj get tool.title]
936	lappend info "tool_command" [$xmlobj get tool.execute]
937	lappend info "tool_revision" \
938	[$xmlobj get tool.version.application.revision]
939	ServerCmd "clientinfo [list $info]"
940	}
941	foreach _atom [$dataobj children -type atom components.molecule] {
942	set symbol [$dataobj get components.molecule.$_atom.symbol]
943	set xyz [$dataobj get components.molecule.$_atom.xyz]
944	regsub {,} $xyz {} xyz
945	scan $xyz "%f %f %f" x y z
946	set recname "ATOM "
947	set altLoc ""
948	set resName ""
949	set chainID ""
950	set Seqno ""
951	set occupancy 1
952	set tempFactor 0
953	set recID ""
954	set segID ""
955	set element ""
956	set charge ""
957	set atom $symbol
958	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]
959	append data1 $line
960	incr serial
961	}
962	if {"" != $data1} {
963	# Save the PDB data in case the user wants to later save it.
964	set _pdbdata $data1
965	set numBytes [string length $data1]
966
967	# We know we're buffered here, so append the "loadpdb" command
968	# with the data payload immediately afterwards.
969	ServerCmd "loadpdb -defer follows $model $state $numBytes"
970	append _outbuf $data1
971	set _dataobjs($model-$state) 1
972	}
973	# note that pdb files always overwrite xyz files
974	set data2 [$dataobj get components.molecule.pdb]
975	if {"" != $data2} {
976	# Save the PDB data in case the user wants to later save it.
977	set _pdbdata $data2
978	set numBytes [string length $data2]
979
980	# We know we're buffered here, so append the "loadpdb" command
981	# with the data payload immediately afterwards.
982	ServerCmd "loadpdb -defer follows $model $state $numBytes"
983	append _outbuf $data2
984	set _dataobjs($model-$state) 1
985	}
986	# lammps dump file overwrites pdb file (change this?)
987	set lammpstypemap [$dataobj get components.molecule.lammpstypemap]
988	set lammpsdata [$dataobj get components.molecule.lammps]
989	if {"" != $lammpsdata} {
990	set data3 ""
991	set modelcount 0
992	foreach lammpsline [split $lammpsdata "\n"] {
993	if {[scan $lammpsline "%d %d %f %f %f" id type x y z] == 5} {
994	set recname "ATOM "
995	set altLoc ""
996	set resName ""
997	set chainID ""
998	set Seqno ""
999	set occupancy 1
1000	set tempFactor 0
1001	set recID ""
1002	set segID ""
1003	set element ""
1004	set charge ""
1005	if { "" == $lammpstypemap} {
1006	set atom $type
1007	} else {
1008	set atom [lindex $lammpstypemap [expr {$type - 1}]]
1009	if { "" == $atom} {
1010	set atom $type
1011	}
1012	}
1013	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]
1014	append data3 $pdbline
1015	}
1016	# only read first model
1017	if {[regexp "^ITEM: ATOMS" $lammpsline]} {
1018	incr modelcount
1019	if {$modelcount > 1} {
1020	break
1021	}
1022	}
1023	}
1024	if {"" != $data3} {
1025	# Save the PDB data in case the user wants to later save it.
1026	set _pdbdata $data3
1027	set numBytes [string length $data3]
1028
1029	# We know we're buffered here, so append the "loadpdb"
1030	# command with the data payload immediately afterwards.
1031	ServerCmd "loadpdb -defer follows $model $state $numBytes"
1032	append _outbuf $data3
1033	}
1034	set _dataobjs($model-$state) 1
1035	}
1036	}
1037	if { ![info exists _model($model-transparency)] } {
1038	set _model($model-transparency) ""
1039	}
1040	if { ![info exists _model($model-rep)] } {
1041	set _model($model-rep) ""
1042	set _model($model-newrep) $_mrep
1043	}
1044	if { $_model($model-transparency) != $_dobj2transparency($dataobj) } {
1045	set _model($model-newtransparency) $_dobj2transparency($dataobj)
1046	}
1047	if { $_dobj2transparency($dataobj) == "ghost"} {
1048	array unset _active $model
1049	} else {
1050	set _active($model) $dataobj
1051	}
1052	set vector [$dataobj get components.parallelepiped.vector]
1053	if { $vector != "" } {
1054	set vertices [ComputeParallelepipedVertices $dataobj]
1055	ServerCmd "raw -defer {verts = \[$vertices\]\n}"
1056	ServerCmd "raw -defer {run \$PYMOL_SITE_PATH/rappture/box.py\n}"
1057	ServerCmd "raw -defer {draw_box(verts)\n}"
1058	set _cell 1
1059	}
1060	}
1061
1062	# enable/disable models as required (0=off->off, 1=on->off, 2=off->on,
1063	# 3=on->on)
1064
1065	foreach model [array names _mlist] {
1066	if { $_mlist($model) == 1 } {
1067	ServerCmd "disable -defer $model"
1068	set _mlist($model) 0
1069	set changed 1
1070	} elseif { $_mlist($model) == 2 } {
1071	set _mlist($model) 1
1072	ServerCmd "enable -defer $model"
1073	set changed 1
1074	} elseif { $_mlist($model) == 3 } {
1075	set _mlist($model) 1
1076	}
1077	if { $_mlist($model) == 1 } {
1078	if { [info exists _model($model-newtransparency)] \|\|
1079	[info exists _model($model-newrep)] } {
1080	if { ![info exists _model($model-newrep)] } {
1081	set _model($model-newrep) $_model($model-rep)
1082	}
1083	if { ![info exists _model($model-newtransparency)] } {
1084	set _model($model-newtransparency) $_model($model-transparency)
1085	}
1086	set rep $_model($model-newrep)
1087	set transp $_model($model-newtransparency)
1088	ServerCmd "representation -defer -model $model $rep"
1089	set changed 1
1090	set _model($model-transparency) $_model($model-newtransparency)
1091	set _model($model-rep) $_model($model-newrep)
1092	catch {
1093	unset _model($model-newtransparency)
1094	unset _model($model-newrep)
1095	}
1096	}
1097	}
1098
1099	}
1100
1101	if { $changed } {
1102	array unset _imagecache
1103	}
1104	if { $dlist == "" } {
1105	set _state(server) 1
1106	set _state(client) 1
1107	ServerCmd "frame 1"
1108	set flush 1
1109	} elseif { ![info exists _imagecache($state,$_rocker(client))] } {
1110	set _state(server) $state
1111	set _state(client) $state
1112	ServerCmd "frame $state"
1113	set flush 1
1114	} else {
1115	set _state(client) $state
1116	UpdateState
1117	set flush 0
1118	}
1119	if { $_reset } {
1120	# Set or restore viewing parameters. We do this for the first
1121	# model and assume this works for everything else.
1122	set w [winfo width $itk_component(3dview)]
1123	set h [winfo height $itk_component(3dview)]
1124	ServerCmd [subst {
1125	reset
1126	screen $w $h
1127	rotate $_view(mx) $_view(my) $_view(mz)
1128	pan $_view(x) $_view(y)
1129	zoom $_view(zoom)
1130	}]
1131	debug "rebuild: rotate $_view(mx) $_view(my) $_view(mz)"
1132
1133	ServerCmd "raw -defer {zoom complete=1}"
1134	set _reset 0
1135	}
1136	if { $changed } {
1137	# Default settings for all models.
1138	SphereScale update
1139	StickRadius update
1140	labels update
1141	Opacity update
1142	CartoonTrace update
1143	Cell update
1144	OrthoProjection update
1145	Representation update
1146	}
1147	set inner [$itk_component(main) panel "Settings"]
1148	if { $_cell } {
1149	$inner.cell configure -state normal
1150	} else {
1151	$inner.cell configure -state disabled
1152	}
1153	if { $flush } {
1154	global readyForNextFrame
1155	set readyForNextFrame 0; # Don't advance to the next frame
1156	# until we get an image.
1157	#ServerCmd "ppm"; # Flush the results.
1158	}
1159	blt::busy hold $itk_component(hull)
1160	StopBufferingCommands
1161	blt::busy release $itk_component(hull)
1162
1163	debug "exiting rebuild"
1164	}
1165
1166	itcl::body Rappture::MolvisViewer::Unmap { } {
1167	# Pause rocking loop while unmapped (saves CPU time)
1168	Rock pause
1169
1170	# Blank image, mark current image dirty
1171	# This will force reload from cache, or remain blank if cache is cleared
1172	# This prevents old image from briefly appearing when a new result is added
1173	# by result viewer
1174
1175	#$_image(plot) blank
1176	set _image(id) ""
1177	}
1178
1179	itcl::body Rappture::MolvisViewer::Map { } {
1180	if { [isconnected] } {
1181	# Resume rocking loop if it was on
1182	Rock unpause
1183	# Rebuild image if modified, or redisplay cached image if not
1184	$_dispatcher event -idle !rebuild
1185	}
1186	}
1187
1188	itcl::body Rappture::MolvisViewer::DoResize { } {
1189	ServerCmd "screen $_width $_height"
1190	$_image(plot) configure -width $_width -height $_height
1191	# Immediately invalidate cache, defer update until mapped
1192	array unset _imagecache
1193	set _resizePending 0
1194	}
1195
1196	itcl::body Rappture::MolvisViewer::EventuallyResize { w h } {
1197	set _width $w
1198	set _height $h
1199	if { !$_resizePending } {
1200	$_dispatcher event -after 400 !resize
1201	set _resizePending 1
1202	}
1203	}
1204
1205	itcl::body Rappture::MolvisViewer::DoRotate {} {
1206	ServerCmd "rotate $_view(a) $_view(b) $_view(c)"
1207	array unset _imagecache
1208	set _rotatePending 0
1209	}
1210
1211	itcl::body Rappture::MolvisViewer::EventuallyRotate { a b c } {
1212	set _view(a) $a
1213	set _view(b) $b
1214	set _view(c) $c
1215	if { !$_rotatePending } {
1216	$_dispatcher event -after 100 !rotate
1217	set _rotatePending 1
1218	}
1219	}
1220
1221	itcl::body Rappture::MolvisViewer::DoUpdate { } {
1222	array unset _imagecache
1223	set models [array names _mlist]
1224	SphereScale $_settings($this-spherescale) $models
1225	StickRadius $_settings($this-stickradius) $models
1226	set _updatePending 0
1227	}
1228
1229	itcl::body Rappture::MolvisViewer::EventuallyChangeSettings { args } {
1230	if { !$_updatePending } {
1231	$_dispatcher event -after 400 !update
1232	set _updatePending 1
1233	}
1234	}
1235
1236	# ----------------------------------------------------------------------
1237	# USAGE: $this Pan click x y
1238	# $this Pan drag x y
1239	# $this Pan release x y
1240	#
1241	# Called automatically when the user clicks on one of the zoom
1242	# controls for this widget. Changes the zoom for the current view.
1243	# ----------------------------------------------------------------------
1244	itcl::body Rappture::MolvisViewer::Pan {option x y} {
1245	if { $option == "set" } {
1246	set dx $x
1247	set dy $y
1248	set _view(x) [expr $_view(x) + $dx]
1249	set _view(y) [expr $_view(y) + $dy]
1250	array unset _imagecache
1251	ServerCmd "pan $dx $dy"
1252	return
1253	}
1254	if { ![info exists _mevent(x)] } {
1255	set option "click"
1256	}
1257	if { $option == "click" } {
1258	$itk_component(3dview) configure -cursor hand1
1259	}
1260	if { $option == "drag" \|\| $option == "release" } {
1261	set dx [expr $x - $_mevent(x)]
1262	set dy [expr $y - $_mevent(y)]
1263	set _view(x) [expr $_view(x) + $dx]
1264	set _view(y) [expr $_view(y) + $dy]
1265	array unset _imagecache
1266	ServerCmd "pan $dx $dy"
1267	}
1268	set _mevent(x) $x
1269	set _mevent(y) $y
1270	if { $option == "release" } {
1271	$itk_component(3dview) configure -cursor ""
1272	}
1273	}
1274
1275	# ----------------------------------------------------------------------
1276	# USAGE: Zoom in
1277	# USAGE: Zoom out
1278	# USAGE: Zoom reset
1279	#
1280	# Called automatically when the user clicks on one of the zoom
1281	# controls for this widget. Changes the zoom for the current view.
1282	# ----------------------------------------------------------------------
1283	itcl::body Rappture::MolvisViewer::Zoom {option {factor 10}} {
1284	switch -- $option {
1285	"in" {
1286	set _view(zoom) [expr $_view(zoom) + $factor]
1287	ServerCmd "zoom $factor"
1288	}
1289	"out" {
1290	set _view(zoom) [expr $_view(zoom) - $factor]
1291	ServerCmd "zoom -$factor"
1292	}
1293	"reset" {
1294	set _view(zoom) 0
1295	ServerCmd "reset"
1296	}
1297	}
1298	array unset _imagecache
1299	}
1300
1301	itcl::body Rappture::MolvisViewer::UpdateState { args } {
1302	set tag "$_state(client),$_rocker(client)"
1303	if { $_image(id) != "$tag" } {
1304	if { [info exists _imagecache($tag)] } {
1305	$_image(plot) configure -data $_imagecache($tag)
1306	set _image(id) "$tag"
1307	}
1308	}
1309	}
1310
1311	# ----------------------------------------------------------------------
1312	# USAGE: Rock on\|off\|toggle
1313	# USAGE: Rock pause\|unpause\|step
1314	#
1315	# Used to control the "rocking" model for the molecule being displayed.
1316	# Clients should use only the on/off/toggle options; the rest are for
1317	# internal control of the rocking motion.
1318	# ----------------------------------------------------------------------
1319	itcl::body Rappture::MolvisViewer::Rock { option } {
1320	# cancel any pending rocks
1321	if { [info exists _rocker(afterid)] } {
1322	after cancel $_rocker(afterid)
1323	unset _rocker(afterid)
1324	}
1325	if { ![winfo viewable $itk_component(3dview)] } {
1326	return
1327	}
1328	set _rocker(on) $_settings($this-rock)
1329	if { $option == "step"} {
1330	if { $_rocker(client) >= 10 } {
1331	set _rocker(dir) -1
1332	} elseif { $_rocker(client) <= -10 } {
1333	set _rocker(dir) 1
1334	}
1335	set _rocker(client) [expr {$_rocker(client) + $_rocker(dir)}]
1336	if { ![info exists _imagecache($_state(server),$_rocker(client))] } {
1337	set _rocker(server) $_rocker(client)
1338	ServerCmd "rock $_rocker(client)"
1339	}
1340	UpdateState
1341	}
1342	if { $_rocker(on) && $option != "pause" } {
1343	set _rocker(afterid) [after 200 [itcl::code $this Rock step]]
1344	}
1345	}
1346
1347
1348	itcl::body Rappture::MolvisViewer::Vmouse2 {option b m x y} {
1349	set now [clock clicks -milliseconds]
1350	set vButton [expr $b - 1]
1351	set vModifier 0
1352	set vState 1
1353
1354	if { $m & 1 } { set vModifier [expr $vModifier \| 1 ] }
1355	if { $m & 4 } { set vModifier [expr $vModifier \| 2 ] }
1356	if { $m & 131072 } { set vModifier [expr $vModifier \| 4 ] }
1357
1358	if { $option == "click" } { set vState 0 }
1359	if { $option == "release" } { set vState 1 }
1360	if { $option == "drag" } { set vState 2 }
1361	if { $option == "move" } { set vState 3 }
1362
1363	if { $vState == 2 \|\| $vState == 3} {
1364	set diff 0
1365
1366	catch { set diff [expr $now - $_mevent(time)] }
1367	if {$diff < 75} { # 75ms between motion updates
1368	return
1369	}
1370	}
1371	ServerCmd "vmouse $vButton $vModifier $vState $x $y"
1372	set _mevent(time) $now
1373	}
1374
1375	itcl::body Rappture::MolvisViewer::Vmouse {option b m x y} {
1376	set now [clock clicks -milliseconds]
1377	# cancel any pending delayed dragging events
1378	if { [info exists _mevent(afterid)] } {
1379	after cancel $_mevent(afterid)
1380	unset _mevent(afterid)
1381	}
1382
1383	if { ![info exists _mevent(x)] } {
1384	set option "click"
1385	}
1386	if { $option == "click" } {
1387	$itk_component(3dview) configure -cursor fleur
1388	}
1389	if { $option == "drag" \|\| $option == "release" } {
1390	set diff 0
1391	catch { set diff [expr $now - $_mevent(time) ] }
1392	if {$diff < 25 && $option == "drag" } { # 75ms between motion updates
1393	set _mevent(afterid) [after [expr 25 - $diff] [itcl::code $this Vmouse drag $b $m $x $y]]
1394	return
1395	}
1396	set w [winfo width $itk_component(3dview)]
1397	set h [winfo height $itk_component(3dview)]
1398	if {$w <= 0 \|\| $h <= 0} {
1399	return
1400	}
1401	set x1 [expr double($w) / 3]
1402	set x2 [expr $x1 * 2]
1403	set y1 [expr double($h) / 3]
1404	set y2 [expr $y1 * 2]
1405	set dx [expr $x - $_mevent(x)]
1406	set dy [expr $y - $_mevent(y)]
1407	set mx 0
1408	set my 0
1409	set mz 0
1410
1411	if { $_mevent(x) < $x1 } {
1412	set mz $dy
1413	} elseif { $_mevent(x) < $x2 } {
1414	set mx $dy
1415	} else {
1416	set mz [expr -$dy]
1417	}
1418
1419	if { $_mevent(y) < $y1 } {
1420	set mz [expr -$dx]
1421	} elseif { $_mevent(y) < $y2 } {
1422	set my $dx
1423	} else {
1424	set mz $dx
1425	}
1426	# Accumlate movements
1427	set _view(mx) [expr {$_view(mx) + $mx}]
1428	set _view(my) [expr {$_view(my) + $my}]
1429	set _view(mz) [expr {$_view(mz) + $mz}]
1430	#ServerCmd "rotate $mx $my $mz"
1431	EventuallyRotate $mx $my $mz
1432	debug "_vmmouse: rotate $_view(mx) $_view(my) $_view(mz)"
1433	}
1434	set _mevent(x) $x
1435	set _mevent(y) $y
1436	set _mevent(time) $now
1437	if { $option == "release" } {
1438	$itk_component(3dview) configure -cursor ""
1439	}
1440	}
1441
1442	# ----------------------------------------------------------------------
1443	# USAGE: Rotate click <x> <y>
1444	# USAGE: Rotate drag <x> <y>
1445	# USAGE: Rotate release <x> <y>
1446	#
1447	# Called automatically when the user clicks/drags/releases in the
1448	# plot area. Moves the plot according to the user's actions.
1449	# ----------------------------------------------------------------------
1450	itcl::body Rappture::MolvisViewer::Rotate {option x y} {
1451	set now [clock clicks -milliseconds]
1452	#update idletasks
1453	# cancel any pending delayed dragging events
1454	if { [info exists _mevent(afterid)] } {
1455	after cancel $_mevent(afterid)
1456	unset _mevent(afterid)
1457	}
1458	switch -- $option {
1459	click {
1460	$itk_component(3dview) configure -cursor fleur
1461	set _click(x) $x
1462	set _click(y) $y
1463	set _click(theta) $_view(theta)
1464	set _click(phi) $_view(phi)
1465	}
1466	drag {
1467	if {[array size _click] == 0} {
1468	Rotate click $x $y
1469	} else {
1470	set w [winfo width $itk_component(3dview)]
1471	set h [winfo height $itk_component(3dview)]
1472	if {$w <= 0 \|\| $h <= 0} {
1473	return
1474	}
1475	# set diff 0
1476	# catch { set diff [expr $now - $_mevent(time) ] }
1477	# if {$diff < 175 && $option == "drag" } { # 75ms between motion updates
1478	# set _mevent(afterid) [after [expr 175 - $diff] [itcl::code $this Rotate drag $x $y]]
1479	# return
1480	# }
1481
1482	if {[catch {
1483	# this fails sometimes for no apparent reason
1484	set dx [expr {double($x-$_click(x))/$w}]
1485	set dy [expr {double($y-$_click(y))/$h}]
1486	}]} {
1487	return
1488	}
1489
1490	#
1491	# Rotate the camera in 3D
1492	#
1493	if {$_view(psi) > 90 \|\| $_view(psi) < -90} {
1494	# when psi is flipped around, theta moves backwards
1495	set dy [expr {-$dy}]
1496	}
1497	set theta [expr {$_view(theta) - $dy*180}]
1498	while {$theta < 0} { set theta [expr {$theta+180}] }
1499	while {$theta > 180} { set theta [expr {$theta-180}] }
1500
1501	if {abs($theta) >= 30 && abs($theta) <= 160} {
1502	set phi [expr {$_view(phi) - $dx*360}]
1503	while {$phi < 0} { set phi [expr {$phi+360}] }
1504	while {$phi > 360} { set phi [expr {$phi-360}] }
1505	set psi $_view(psi)
1506	} else {
1507	set phi $_view(phi)
1508	set psi [expr {$_view(psi) - $dx*360}]
1509	while {$psi < -180} { set psi [expr {$psi+360}] }
1510	while {$psi > 180} { set psi [expr {$psi-360}] }
1511	}
1512	array set _view [subst {
1513	theta $theta
1514	phi $phi
1515	psi $psi
1516	}]
1517	foreach { vx vy vz } [Euler2XYZ $theta $phi $psi] break
1518	set a [expr $vx - $_view(vx)]
1519	set a [expr -$a]
1520	set b [expr $vy - $_view(vy)]
1521	set c [expr $vz - $_view(vz)]
1522	array set _view [subst {
1523	vx $vx
1524	vy $vy
1525	vz $vz
1526	}]
1527	EventuallyRotate $a $b $c
1528	#ServerCmd "rotate $a $b $c"
1529	debug "Rotate $x $y: rotate $_view(vx) $_view(vy) $_view(vz)"
1530	set _click(x) $x
1531	set _click(y) $y
1532	}
1533	}
1534	release {
1535	Rotate drag $x $y
1536	$itk_component(3dview) configure -cursor ""
1537	catch {unset _click}
1538	}
1539	default {
1540	error "bad option \"$option\": should be click, drag, release"
1541	}
1542	}
1543	set _mevent(time) $now
1544	}
1545
1546	# ----------------------------------------------------------------------
1547	# USAGE: Representation spheres\|ballnstick\|lines\|sticks
1548	#
1549	# Used internally to change the molecular representation used to render
1550	# our scene.
1551	# ----------------------------------------------------------------------
1552	itcl::body Rappture::MolvisViewer::Representation { { option "" } } {
1553	if { $option == "" } {
1554	set value [$itk_component(representation) value]
1555	set option [$itk_component(representation) translate $value]
1556	}
1557	if { $option == $_mrep } {
1558	return
1559	}
1560	if { $option == "update" } {
1561	set option $_settings($this-model)
1562	}
1563	array unset _imagecache
1564	if { $option == "sticks" } {
1565	set _settings($this-modelimg) [Rappture::icon lines]
1566	} else {
1567	set _settings($this-modelimg) [Rappture::icon $option]
1568	}
1569	set inner [$itk_component(main) panel "Settings"]
1570	$inner.pict configure -image $_settings($this-modelimg)
1571
1572	# Save the current option to set all radiobuttons -- just in case.
1573	# This method gets called without the user clicking on a radiobutton.
1574	set _settings($this-model) $option
1575	set _mrep $option
1576
1577	foreach model [array names _mlist] {
1578	if { [info exists _model($model-rep)] } {
1579	if { $_model($model-rep) != $option } {
1580	set _model($model-newrep) $option
1581	} else {
1582	catch { unset _model($model-newrep) }
1583	}
1584	}
1585	}
1586	if { [isconnected] } {
1587	ServerCmd "representation -model $model $option"
1588	#$_dispatcher event -idle !rebuild
1589	}
1590	}
1591
1592
1593	# ----------------------------------------------------------------------
1594	# USAGE: OrthoProjection on\|off\|toggle
1595	# USAGE: OrthoProjection update
1596	#
1597	# Used internally to turn labels associated with atoms on/off, and to
1598	# update the positions of the labels so they sit on top of each atom.
1599	# ----------------------------------------------------------------------
1600	itcl::body Rappture::MolvisViewer::OrthoProjection {option} {
1601	array unset _imagecache
1602	switch -- $option {
1603	"orthoscopic" {
1604	set ortho 1
1605	}
1606	"perspective" {
1607	set ortho 0
1608	}
1609	"toggle" {
1610	set ortho [expr {$_settings($this-ortho) == 0}]
1611	}
1612	"update" {
1613	set ortho $_settings($this-ortho)
1614	}
1615	default {
1616	error "bad option \"$option\": should be on, off, toggle, or update"
1617	}
1618	}
1619	if { $ortho == $_settings($this-ortho) && $option != "update"} {
1620	# nothing to do
1621	return
1622	}
1623	if { $ortho } {
1624	$itk_component(ortho) configure -image [Rappture::icon molvis-3dorth]
1625	Rappture::Tooltip::for $itk_component(ortho) \
1626	"Use perspective projection"
1627	set _settings($this-ortho) 1
1628	ServerCmd "orthoscopic on"
1629	} else {
1630	$itk_component(ortho) configure -image [Rappture::icon molvis-3dpers]
1631	Rappture::Tooltip::for $itk_component(ortho) \
1632	"Use orthoscopic projection"
1633	set _settings($this-ortho) 0
1634	ServerCmd "orthoscopic off"
1635	}
1636	}
1637
1638	# ----------------------------------------------------------------------
1639	# USAGE: Cell on\|off\|toggle
1640	#
1641	# Used internally to turn labels associated with atoms on/off, and to
1642	# update the positions of the labels so they sit on top of each atom.
1643	# ----------------------------------------------------------------------
1644	itcl::body Rappture::MolvisViewer::Cell {option} {
1645	switch -- $option {
1646	"on" - "off" {
1647	set cell $option
1648	}
1649	"toggle" {
1650	set cell [expr {$_settings($this-showcell) == 0}]
1651	}
1652	"update" {
1653	set cell $_settings($this-showcell)
1654	}
1655	default {
1656	error "bad option \"$option\": should be on, off, toggle, or update"
1657	}
1658	}
1659	if { $cell == $_settings($this-showcell) && $option != "update"} {
1660	# nothing to do
1661	return
1662	}
1663	array unset _imagecache
1664	if { $cell } {
1665	Rappture::Tooltip::for $itk_component(ortho) \
1666	"Hide the cell."
1667	set _settings($this-showcell) 1
1668	ServerCmd "raw {show everything,unitcell}"
1669	} else {
1670	Rappture::Tooltip::for $itk_component(ortho) \
1671	"Show the cell."
1672	set _settings($this-showcell) 0
1673	ServerCmd "raw {hide everything,unitcell}"
1674	}
1675	}
1676
1677
1678	#
1679	# ResetView
1680	#
1681	itcl::body Rappture::MolvisViewer::ResetView {} {
1682	array set _view {
1683	theta 45
1684	phi 45
1685	psi 0
1686	mx 0
1687	my 0
1688	mz 0
1689	x 0
1690	y 0
1691	z 0
1692	zoom 0
1693	width 0
1694	height 0
1695	}
1696	ServerCmd "reset"
1697	DoResize
1698	ServerCmd "rotate $_view(mx) $_view(my) $_view(mz)"
1699	debug "ResetView: rotate $_view(mx) $_view(my) $_view(mz)"
1700	ServerCmd "pan $_view(x) $_view(y)"
1701	ServerCmd "zoom $_view(zoom)"
1702	}
1703
1704
1705	itcl::body Rappture::MolvisViewer::WaitIcon { option widget } {
1706	switch -- $option {
1707	"start" {
1708	$_dispatcher dispatch $this !waiticon \
1709	"[itcl::code $this WaitIcon "next" $widget] ; list"
1710	set _icon 0
1711	$widget configure -image [Rappture::icon bigroller${_icon}]
1712	$_dispatcher event -after 100 !waiticon
1713	}
1714	"next" {
1715	incr _icon
1716	if { $_icon >= 8 } {
1717	set _icon 0
1718	}
1719	$widget configure -image [Rappture::icon bigroller${_icon}]
1720	$_dispatcher event -after 100 !waiticon
1721	}
1722	"stop" {
1723	$_dispatcher cancel !waiticon
1724	}
1725	}
1726	}
1727
1728	itcl::body Rappture::MolvisViewer::GetImage { widget } {
1729	set token "print[incr _nextToken]"
1730	set var ::Rappture::MolvisViewer::_hardcopy($this-$token)
1731	set $var ""
1732
1733	set controls $_downloadPopup(image_controls)
1734	set combo $controls.size
1735	set size [$combo translate [$combo value]]
1736	switch -- $size {
1737	"standard" {
1738	set width 1200
1739	set height 1200
1740	}
1741	"highquality" {
1742	set width 2400
1743	set height 2400
1744	}
1745	"draft" {
1746	set width 400
1747	set height 400
1748	}
1749	default {
1750	error "unknown image size [$combo value]"
1751	}
1752	}
1753	# Setup an automatic timeout procedure.
1754	$_dispatcher dispatch $this !pngtimeout "set $var {} ; list"
1755
1756	set popup .molvisviewerimagedownload
1757	if { ![winfo exists $popup] } {
1758	Rappture::Balloon $popup -title "Generating file..."
1759	set inner [$popup component inner]
1760	label $inner.title -text "Generating hardcopy." -font "Arial 10 bold"
1761	label $inner.please -text "This may take a minute." -font "Arial 10"
1762	label $inner.icon -image [Rappture::icon bigroller0]
1763	button $inner.cancel -text "Cancel" -font "Arial 10 bold" \
1764	-command [list set $var ""]
1765	blt::table $inner \
1766	0,0 $inner.title -cspan 2 \
1767	1,0 $inner.please -anchor w \
1768	1,1 $inner.icon -anchor e \
1769	2,0 $inner.cancel -cspan 2
1770	blt::table configure $inner r0 -pady 4
1771	blt::table configure $inner r2 -pady 4
1772	bind $inner.cancel <Return> [list $inner.cancel invoke]
1773	bind $inner.cancel <KP_Enter> [list $inner.cancel invoke]
1774	} else {
1775	set inner [$popup component inner]
1776	}
1777	set combo $controls.bgcolor
1778	set bgcolor [$combo translate [$combo value]]
1779
1780	$_dispatcher event -after 60000 !pngtimeout
1781	WaitIcon start $inner.icon
1782	grab set $inner
1783	focus $inner.cancel
1784
1785	ServerCmd "print $token $width $height $bgcolor"
1786
1787	$popup activate $widget below
1788	# We wait here for either
1789	# 1) the png to be delivered or
1790	# 2) timeout or
1791	# 3) user cancels the operation.
1792	tkwait variable $var
1793
1794	# Clean up.
1795	$_dispatcher cancel !pngtimeout
1796	WaitIcon stop $inner.icon
1797	grab release $inner
1798	$popup deactivate
1799	update
1800
1801	if { $_hardcopy($this-$token) != "" } {
1802	set combo $controls.format
1803	set fmt [$combo translate [$combo value]]
1804	switch -- $fmt {
1805	"jpg" {
1806	set img [image create photo -data $_hardcopy($this-$token)]
1807	set bytes [$img data -format "jpeg -quality 100"]
1808	set bytes [Rappture::encoding::decode -as b64 $bytes]
1809	return [list .jpg $bytes]
1810	}
1811	"gif" {
1812	set img [image create photo -data $_hardcopy($this-$token)]
1813	set bytes [$img data -format "gif"]
1814	set bytes [Rappture::encoding::decode -as b64 $bytes]
1815	return [list .gif $bytes]
1816	}
1817	"png" {
1818	return [list .png $_hardcopy($this-$token)]
1819	}
1820	}
1821	}
1822	return ""
1823	}
1824
1825	# ----------------------------------------------------------------------
1826	# USAGE: SphereScale radius ?model?
1827	# SphereScale update ?model?
1828	#
1829	# Used internally to change the molecular atom scale used to render
1830	# our scene.
1831	#
1832	# Note: Only sets the specified radius for active models. If the model
1833	# is inactive, then it overridden with the value "0.1".
1834	# ----------------------------------------------------------------------
1835
1836	itcl::body Rappture::MolvisViewer::SphereScale { option {models "all"} } {
1837	if { $option == "update" } {
1838	set radius $_settings($this-spherescale)
1839	} elseif { [string is double $option] } {
1840	set radius $option
1841	if { ($radius < 0.1) \|\| ($radius > 2.0) } {
1842	error "bad atom size \"$radius\""
1843	}
1844	} else {
1845	error "bad option \"$option\""
1846	}
1847	set _settings($this-spherescale) $radius
1848	if { $models == "all" } {
1849	ServerCmd "spherescale -model all $radius"
1850	return
1851	}
1852	set overrideradius [expr $radius * 0.8]
1853	ServerCmd "spherescale -model all $overrideradius"
1854	foreach model $models {
1855	if { [info exists _active($model)] } {
1856	ServerCmd "spherescale -model $model $radius"
1857	}
1858	}
1859	}
1860
1861	# ----------------------------------------------------------------------
1862	# USAGE: StickRadius radius ?models?
1863	# StickRadius update ?models?
1864	#
1865	# Used internally to change the stick radius used to render
1866	# our scene.
1867	#
1868	# Note: Only sets the specified radius for active models. If the model
1869	# is inactive, then it overridden with the value "0.25".
1870	# ----------------------------------------------------------------------
1871
1872	itcl::body Rappture::MolvisViewer::StickRadius { option {models "all"} } {
1873	if { $option == "update" } {
1874	set radius $_settings($this-stickradius)
1875	} elseif { [string is double $option] } {
1876	set radius $option
1877	if { ($radius < 0.1) \|\| ($radius > 2.0) } {
1878	error "bad stick radius \"$radius\""
1879	}
1880	} else {
1881	error "bad option \"$option\""
1882	}
1883	set _settings($this-stickradius) $radius
1884	if { $models == "all" } {
1885	ServerCmd "stickradius -model all $radius"
1886	return
1887	}
1888	set overrideradius [expr $radius * 0.8]
1889	ServerCmd "stickradius -model all $overrideradius"
1890	foreach model $models {
1891	if { [info exists _active($model)] } {
1892	ServerCmd "stickradius -model $model $radius"
1893	}
1894	}
1895	}
1896
1897	# ----------------------------------------------------------------------
1898	# USAGE: Opacity value ?models?
1899	# Opacity update ?models?
1900	#
1901	# Used internally to change the opacity (transparency) used to render
1902	# our scene.
1903	#
1904	# Note: Only sets the specified transparency for active models. If the model
1905	# is inactive, then it overridden with the value "0.75".
1906	# ----------------------------------------------------------------------
1907
1908	itcl::body Rappture::MolvisViewer::Opacity { option } {
1909	array unset _imagecache
1910	if { $option == "update" } {
1911	set opacity $_settings($this-opacity)
1912	} elseif { [string is double $option] } {
1913	set opacity $option
1914	if { ($opacity < 0.0) \|\| ($opacity > 1.0) } {
1915	error "bad opacity \"$opacity\""
1916	}
1917	} else {
1918	error "bad option \"$option\""
1919	}
1920	set _settings($this-opacity) $opacity
1921	set transparency [expr 1.0 - $opacity]
1922	set models [array names _active]
1923	if { [llength $models] == 0 } {
1924	ServerCmd "transparency -model all $transparency"
1925	return
1926	}
1927	set overridetransparency 0.60
1928	ServerCmd "transparency -model all $overridetransparency"
1929	foreach model $models {
1930	ServerCmd "transparency -model $model $transparency"
1931	}
1932	}
1933
1934	# ----------------------------------------------------------------------
1935	# USAGE: labels on\|off\|toggle
1936	# USAGE: labels update
1937	#
1938	# Used internally to turn labels associated with atoms on/off, and to
1939	# update the positions of the labels so they sit on top of each atom.
1940	# ----------------------------------------------------------------------
1941	itcl::body Rappture::MolvisViewer::labels {option {models "all"}} {
1942	set showlabels $_settings($this-showlabels)
1943	if { $option == "update" } {
1944	set showlabels $_settings($this-showlabels)
1945	} elseif { [string is boolean $option] } {
1946	set showlabels $option
1947	} else {
1948	error "bad option \"$option\""
1949	}
1950	# Clear the image cache
1951	array unset _imagecache
1952	set _settings($this-showlabels) $showlabels
1953	if { $models == "all" } {
1954	ServerCmd "label -model all $showlabels"
1955	return
1956	}
1957	ServerCmd "label -model all off"
1958	if { $showlabels } {
1959	foreach model $models {
1960	if { [info exists _active($model)] } {
1961	ServerCmd "label -model $model $showlabels"
1962	}
1963	}
1964	}
1965	}
1966
1967	# ----------------------------------------------------------------------
1968	# USAGE: CartoonTrace on\|off\|toggle
1969	# USAGE: CartoonTrace update
1970	#
1971	# Used internally to turn labels associated with atoms on/off, and to
1972	# update the positions of the labels so they sit on top of each atom.
1973	# ----------------------------------------------------------------------
1974	itcl::body Rappture::MolvisViewer::CartoonTrace {option {models "all"}} {
1975	array unset _imagecache
1976	set trace $_settings($this-cartoontrace)
1977	if { $option == "update" } {
1978	set trace $_settings($this-cartoontrace)
1979	} elseif { [string is boolean $option] } {
1980	set trace $option
1981	} else {
1982	error "bad option \"$option\""
1983	}
1984	set _settings($this-cartoontrace) $trace
1985	if { $models == "all" } {
1986	ServerCmd "cartoontrace -model all $trace"
1987	return
1988	}
1989	ServerCmd "cartoontrace -model all off"
1990	if { $trace } {
1991	foreach model $models {
1992	if { [info exists _active($model)] } {
1993	ServerCmd "cartoontrace -model $model $trace"
1994	}
1995	}
1996	}
1997	}
1998
1999	itcl::body Rappture::MolvisViewer::AddImageControls { inner widget } {
2000	label $inner.size_l -text "Size:" -font "Arial 9"
2001	set _downloadPopup(image_controls) $inner
2002	set img $_image(plot)
2003	set res "[image width $img]x[image height $img]"
2004	Rappture::Combobox $inner.size -width 30 -editable no
2005	$inner.size choices insert end \
2006	"draft" "Draft (400x400)" \
2007	"standard" "Standard (1200x1200)" \
2008	"highquality" "High Quality (2400x2400)"
2009
2010	label $inner.bgcolor_l -text "Background:" -font "Arial 9"
2011	Rappture::Combobox $inner.bgcolor -width 30 -editable no
2012	$inner.bgcolor choices insert end \
2013	"black" "Black" \
2014	"white" "White" \
2015	"none" "Transparent (PNG only)"
2016
2017	label $inner.format_l -text "Format:" -font "Arial 9"
2018	Rappture::Combobox $inner.format -width 30 -editable no
2019	$inner.format choices insert end \
2020	"png" "PNG (Portable Network Graphics format)" \
2021	"jpg" "JPEG (Joint Photographic Experts Group format)" \
2022	"gif" "GIF (GIF Graphics Interchange Format)"
2023
2024	set f [frame $inner.frame]
2025	button $f.ok -text "Save" \
2026	-highlightthickness 0 -pady 3 -padx 3 \
2027	-command [itcl::code $this SetWaitVariable 1] \
2028	-compound left \
2029	-image [Rappture::icon download
2030	]
2031	button $f.cancel -text "Cancel" \
2032	-highlightthickness 0 -pady 3 -padx 3 \
2033	-command [itcl::code $this SetWaitVariable 0] \
2034	-compound left \
2035	-image [Rappture::icon cancel]
2036	blt::table $f \
2037	0,0 $f.ok \
2038	0,1 $f.cancel
2039
2040	blt::table $inner \
2041	0,0 $inner.format_l -anchor e \
2042	0,1 $inner.format -anchor w -fill x \
2043	1,0 $inner.size_l -anchor e \
2044	1,1 $inner.size -anchor w -fill x \
2045	2,0 $inner.bgcolor_l -anchor e \
2046	2,1 $inner.bgcolor -anchor w -fill x \
2047	3,0 $f -cspan 2 -fill x
2048	blt::table configure $inner r0 r1 r2 r3 -pady { 4 0 }
2049	blt::table configure $inner r3 -pady { 4 4 }
2050	$inner.bgcolor value "Black"
2051	$inner.size value "Draft (400x400)"
2052	$inner.format value "PNG (Portable Network Graphics format)"
2053	}
2054
2055	itcl::body Rappture::MolvisViewer::snap { w h } {
2056	if { $w <= 0 \|\| $h <= 0 } {
2057	set w [image width $_image(plot)]
2058	set h [image height $_image(plot)]
2059	}
2060	set tag "$_state(client),$_rocker(client)"
2061	if { $_image(id) != "$tag" } {
2062	while { ![info exists _imagecache($tag)] } {
2063	update idletasks
2064	update
2065	after 100
2066	}
2067	if { [info exists _imagecache($tag)] } {
2068	$_image(plot) configure -data $_imagecache($tag)
2069	set _image(id) "$tag"
2070	}
2071	}
2072	set img [image create picture -width $w -height $h]
2073	$img resample $_image(plot)
2074	return $img
2075	}
2076
2077	# FIXME: Handle 2D vectors
2078	itcl::body Rappture::MolvisViewer::ComputeParallelepipedVertices { dataobj } {
2079	# Create a vector for every 3D point
2080	blt::vector point0(3) point1(3) point2(3) point3(3) point4(3) point5(3) \
2081	point6(3) point7(3) origin(3) scale(3)
2082
2083	set count 0
2084	set parent [$dataobj element -as object "components.parallelepiped"]
2085	foreach child [$parent children] {
2086	if { ![string match "vector*" $child] } {
2087	continue
2088	}
2089	incr count
2090	set values [$parent get $child]
2091	regexp -all {,} $values { } values
2092	point$count set $values
2093	}
2094	itcl::delete object $parent
2095	if { $count < 1 \|\| $count > 3 } {
2096	error "bad number of vectors supplied to parallelepiped"
2097	}
2098	point0 set { 0.0 0.0 0.0 }
2099	point4 expr {point2 + point1}
2100	point5 expr {point4 + point3}
2101	point6 expr {point2 + point3}
2102	point7 expr {point1 + point3}
2103
2104	set values [$dataobj get components.parallelepiped.scale]
2105	set n [llength $values]
2106	scale set { 1.0 1.0 1.0 }
2107	if { $n == 1 } {
2108	set scale(0:2) [lindex $values 0]
2109	} elseif { $n == 2 } {
2110	set scale(0:1) [lindex $values 0]
2111	} elseif { $n == 3 } {
2112	scale set $values
2113	}
2114	set values [$dataobj get components.parallelepiped.origin]
2115	set n [llength $values]
2116	origin set { 0.0 0.0 0.0 }
2117	if { $n == 1 } {
2118	set origin(0) [lindex $values 0]
2119	} elseif { $n == 2 } {
2120	set origin(0) [lindex $values 0]
2121	set origin(1) [lindex $values 1]
2122	} elseif { $n == 3 } {
2123	origin set $values
2124	}
2125
2126	# Scale and translate points
2127	for { set i 0 } { $i < 8 } { incr i } {
2128	point${i} expr "(point${i} * scale) + origin"
2129	}
2130
2131	# Generate vertices as a string for PyMOL
2132	set vertices ""
2133	foreach n { 0 1 0 2 0 3 1 4 2 4 2 6 1 7 3 7 5 7 4 5 3 6 5 } {
2134	set values [point${n} range 0 end]
2135	append vertices "\[ [join $values {, }] \], \\\n"
2136	}
2137	set values [point6 range 0 end]
2138	append vertices "\[ [join $values {, }] \] \\\n"
2139	blt::vector destroy point0 point1 point2 point3 point4 point5 point6 \
2140	point7 origin scale
2141	return $vertices
2142	}
2143
2144
2145	# ----------------------------------------------------------------------
2146	# OPTION: -device
2147	# ----------------------------------------------------------------------
2148	itcl::configbody Rappture::MolvisViewer::device {
2149	if {$itk_option(-device) != "" } {
2150	if {![Rappture::library isvalid $itk_option(-device)]} {
2151	error "bad value \"$itk_option(-device)\": should be Rappture::library object"
2152	}
2153	$this delete
2154	$this add $itk_option(-device)
2155	} else {
2156	$this delete
2157	}
2158
2159	if { [isconnected] } {
2160	$_dispatcher event -idle !rebuild
2161	}
2162	}
2163

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