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source: trunk/gui/scripts/molvisviewer.tcl @ 640

Last change on this file since 640 was 609, checked in by nkissebe, 18 years ago
added molvisviewer; remote visualization using pymol
File size: 22.4 KB

Line
1	# ----------------------------------------------------------------------
2	# COMPONENT: molvisviewer - view a molecule in 3D
3	#
4	# This widget brings up a 3D representation of a molecule
5	# It connects to the Molvis server running on a rendering farm,
6	# transmits data, and displays the results.
7	# ======================================================================
8	# AUTHOR: Michael McLennan, Purdue University
9	# Copyright (c) 2004-2005 Purdue Research Foundation
10	#
11	# See the file "license.terms" for information on usage and
12	# redistribution of this file, and for a DISCLAIMER OF ALL WARRANTIES.
13	# ======================================================================
14	package require Itk
15	package require BLT
16	package require Img
17
18	option add *MolvisViewer.width 4i widgetDefault
19	option add *MolvisViewer.height 4i widgetDefault
20	option add *MolvisViewer.foreground black widgetDefault
21	option add *MolvisViewer.controlBackground gray widgetDefault
22	option add *MolvisViewer.controlDarkBackground #999999 widgetDefault
23	option add MolvisViewer.font --helvetica-medium-r-normal---120-* widgetDefault
24
25	itcl::class Rappture::MolvisViewer {
26	inherit itk::Widget
27	itk_option define -device device Device ""
28
29	constructor {hostlist args} { # defined below }
30	destructor { # defined below }
31
32	public method emblems {option}
33
34	public method connect {{hostlist ""}}
35	public method disconnect {}
36	public method isconnected {}
37
38	protected method _send {args}
39	protected method _receive {}
40	protected method _receive_image {size}
41	protected method _rebuild {}
42	protected method _zoom {option}
43	protected method _move {option x y}
44	protected method _speed {option}
45	protected method _serverDown {}
46
47	private variable _dispatcher "" ;# dispatcher for !events
48	private variable _sid "" ;# socket connection to nanovis server
49	private variable _image ;# image displayed in plotting area
50
51	private variable _click ;# info used for _move operations
52	}
53
54	itk::usual MolvisViewer {
55	keep -background -foreground -cursor -font
56	}
57
58	# ----------------------------------------------------------------------
59	# CONSTRUCTOR
60	# ----------------------------------------------------------------------
61	itcl::body Rappture::MolvisViewer::constructor {hostlist args} {
62	#puts stderr "MolvisViewer::_constructor()"
63	Rappture::dispatcher _dispatcher
64	$_dispatcher register !serverDown
65	$_dispatcher dispatch $this !serverDown "[itcl::code $this _serverDown]; list"
66
67	#
68	# Set up the widgets in the main body
69	#
70	option add hull.width hull.height
71	pack propagate $itk_component(hull) no
72
73	itk_component add bottom_controls {
74	frame $itk_interior.b_cntls
75	} {
76	usual
77	rename -background -controlbackground controlBackground Background
78	}
79	pack $itk_component(bottom_controls) -side bottom -fill y
80
81	itk_component add mrewind {
82	button $itk_component(bottom_controls).mrewind \
83	-borderwidth 1 -padx 1 -pady 1 \
84	-text "\|<" \
85	-command [itcl::code $this _send rewind]
86	} {
87	usual
88	ignore -borderwidth
89	rename -highlightbackground -controlbackground controlBackground Background
90	}
91	pack $itk_component(mrewind) -padx 4 -pady 4 -side left
92
93	itk_component add mbackward {
94	button $itk_component(bottom_controls).mbackward \
95	-borderwidth 1 -padx 1 -pady 1 \
96	-text "<" \
97	-command [itcl::code $this _send backward]
98	} {
99	usual
100	ignore -borderwidth
101	rename -highlightbackground -controlbackground controlBackground Background
102	}
103	pack $itk_component(mbackward) -padx 4 -pady 4 -side left
104
105	itk_component add mstop {
106	button $itk_component(bottom_controls).mstop \
107	-borderwidth 1 -padx 1 -pady 1 \
108	-text "Stop" \
109	-command [itcl::code $this _send mstop]
110	} {
111	usual
112	ignore -borderwidth
113	rename -highlightbackground -controlbackground controlBackground Background
114	}
115	pack $itk_component(mstop) -padx 4 -pady 4 -side left
116
117	itk_component add mplay {
118	button $itk_component(bottom_controls).mplay \
119	-borderwidth 1 -padx 1 -pady 1 \
120	-text "Play" \
121	-command [itcl::code $this _send mplay]
122	} {
123	usual
124	ignore -borderwidth
125	rename -highlightbackground -controlbackground controlBackground Background
126	}
127	pack $itk_component(mplay) -padx 4 -pady 4 -side left
128
129	itk_component add mforward {
130	button $itk_component(bottom_controls).mforward \
131	-borderwidth 1 -padx 1 -pady 1 \
132	-text ">" \
133	-command [itcl::code $this _send forward]
134	} {
135	usual
136	ignore -borderwidth
137	rename -highlightbackground -controlbackground controlBackground Background
138	}
139	pack $itk_component(mforward) -padx 4 -pady 4 -side left
140
141	itk_component add mend {
142	button $itk_component(bottom_controls).mend \
143	-borderwidth 1 -padx 1 -pady 1 \
144	-text ">\|" \
145	-command [itcl::code $this _send ending]
146	} {
147	usual
148	ignore -borderwidth
149	rename -highlightbackground -controlbackground controlBackground Background
150	}
151	pack $itk_component(mend) -padx 4 -pady 4 -side left
152
153	itk_component add mclear {
154	button $itk_component(bottom_controls).mclear \
155	-borderwidth 1 -padx 1 -pady 1 \
156	-text "MClear" \
157	-command [itcl::code $this _send mclear]
158	} {
159	usual
160	ignore -borderwidth
161	rename -highlightbackground -controlbackground controlBackground Background
162	}
163	pack $itk_component(mclear) -padx 4 -pady 4 -side left
164
165	itk_component add speed {
166	::scale $itk_component(bottom_controls).speed \
167	-borderwidth 1 \
168	-from 100 -to 1000 -orient horizontal \
169	-command [itcl::code $this _speed]
170	} {
171	usual
172	ignore -borderwidth
173	rename -highlightbackground -controlbackground controlBackground Background
174	}
175	pack $itk_component(speed) -padx 4 -pady 4 -side right
176
177	itk_component add left_controls {
178	frame $itk_interior.l_cntls
179	} {
180	usual
181	rename -background -controlbackground controlBackground Background
182	}
183	pack $itk_component(left_controls) -side left -fill y
184
185	itk_component add show_ball_and_stick {
186	button $itk_component(left_controls).sbs \
187	-borderwidth 2 -padx 0 -pady 0 \
188	-image [Rappture::icon ballnstick] \
189	-command [itcl::code $this _send ball_and_stick]
190	} {
191	usual
192	ignore -borderwidth
193	rename -highlightbackground -controlbackground controlBackground Background
194	}
195	pack $itk_component(show_ball_and_stick) -padx 4 -pady 4
196
197	itk_component add show_spheres {
198	button $itk_component(left_controls).ss \
199	-borderwidth 1 -padx 1 -pady 1 \
200	-image [Rappture::icon spheres] \
201	-command [itcl::code $this _send spheres]
202	} {
203	usual
204	ignore -borderwidth
205	rename -highlightbackground -controlbackground controlBackground Background
206	}
207	pack $itk_component(show_spheres) -padx 4 -pady 4
208
209	itk_component add show_lines {
210	button $itk_component(left_controls).sl \
211	-borderwidth 1 -padx 1 -pady 1 \
212	-image [Rappture::icon lines] \
213	-command [itcl::code $this _send lines]
214	} {
215	usual
216	ignore -borderwidth
217	rename -highlightbackground -controlbackground controlBackground Background
218	}
219	pack $itk_component(show_lines) -padx 4 -pady 4
220
221	itk_component add controls {
222	frame $itk_interior.cntls
223	} {
224	usual
225	rename -background -controlbackground controlBackground Background
226	}
227	pack $itk_component(controls) -side right -fill y
228
229	itk_component add reset {
230	button $itk_component(controls).reset \
231	-borderwidth 1 -padx 1 -pady 1 \
232	-bitmap [Rappture::icon reset] \
233	-command [itcl::code $this _send reset]
234	} {
235	usual
236	ignore -borderwidth
237	rename -highlightbackground -controlbackground controlBackground Background
238	}
239	pack $itk_component(reset) -padx 4 -pady 4
240	Rappture::Tooltip::for $itk_component(reset) "Reset the view to the default zoom level"
241
242	itk_component add zoomin {
243	button $itk_component(controls).zin \
244	-borderwidth 1 -padx 1 -pady 1 \
245	-bitmap [Rappture::icon zoomin] \
246	-command [itcl::code $this _zoom in]
247	} {
248	usual
249	ignore -borderwidth
250	rename -highlightbackground -controlbackground controlBackground Background
251	}
252	pack $itk_component(zoomin) -padx 4 -pady 4
253	Rappture::Tooltip::for $itk_component(zoomin) "Zoom in"
254
255	itk_component add zoomout {
256	button $itk_component(controls).zout \
257	-borderwidth 1 -padx 1 -pady 1 \
258	-bitmap [Rappture::icon zoomout] \
259	-command [itcl::code $this _zoom out]
260	} {
261	usual
262	ignore -borderwidth
263	rename -highlightbackground -controlbackground controlBackground Background
264	}
265	pack $itk_component(zoomout) -padx 4 -pady 4
266	Rappture::Tooltip::for $itk_component(zoomout) "Zoom out"
267
268	itk_component add labels {
269	label $itk_component(controls).labels \
270	-borderwidth 1 -padx 1 -pady 1 \
271	-bitmap [Rappture::icon atoms]
272	} {
273	usual
274	ignore -borderwidth
275	rename -highlightbackground -controlbackground controlBackground Background
276	}
277	pack $itk_component(labels) -padx 4 -pady 8 -ipadx 1 -ipady 1
278	Rappture::Tooltip::for $itk_component(labels) "Show/hide the labels on atoms"
279	bind $itk_component(labels) <ButtonPress> \
280	[itcl::code $this emblems toggle]
281
282	itk_component add rock {
283	button $itk_component(controls).rock \
284	-borderwidth 1 -padx 1 -pady 1 \
285	-text "R" \
286	-command [itcl::code $this _send rock]
287	} {
288	usual
289	ignore -borderwidth
290	rename -highlightbackground -controlbackground controlBackground Background
291	}
292	pack $itk_component(rock) -padx 4 -pady 8 -ipadx 1 -ipady 1
293
294	#
295	# RENDERING AREA
296	#
297
298	itk_component add area {
299	frame $itk_interior.area
300	}
301	pack $itk_component(area) -expand yes -fill both
302
303	set _image(plot) [image create photo]
304
305	itk_component add 3dview {
306	label $itk_component(area).vol -image $_image(plot) \
307	-highlightthickness 0
308	} {
309	usual
310	ignore -highlightthickness
311	}
312	pack $itk_component(3dview) -expand yes -fill both
313
314	# set up bindings for rotation
315	bind $itk_component(3dview) <ButtonPress> \
316	[itcl::code $this _move click %x %y]
317	bind $itk_component(3dview) <B1-Motion> \
318	[itcl::code $this _move drag %x %y]
319	bind $itk_component(3dview) <ButtonRelease> \
320	[itcl::code $this _move release %x %y]
321	bind $itk_component(3dview) <Configure> \
322	[itcl::code $this _send screen %w %h]
323
324	connect $hostlist
325
326	$_dispatcher register !rebuild
327	$_dispatcher dispatch $this !rebuild "[itcl::code $this _rebuild]; list"
328
329	eval itk_initialize $args
330	}
331
332	# ----------------------------------------------------------------------
333	# DESTRUCTOR
334	# ----------------------------------------------------------------------
335	itcl::body Rappture::MolvisViewer::destructor {} {
336	# puts stderr "MolvisViewer::destructor()"
337	after cancel [itcl::code $this _rebuild]
338	image delete $_image(plot)
339	}
340
341	# ----------------------------------------------------------------------
342	# USAGE: connect ?<host:port>,<host:port>...?
343	#
344	# Clients use this method to establish a connection to a new
345	# server, or to reestablish a connection to the previous server.
346	# Any existing connection is automatically closed.
347	# ----------------------------------------------------------------------
348	itcl::body Rappture::MolvisViewer::connect {{hostlist ""}} {
349	# puts stderr "MolvisViewer::connect()"
350
351	if ([isconnected]) {
352	disconnect
353	}
354
355	if {"" == $hostlist} {
356	return 0
357	}
358
359	blt::busy hold $itk_component(hull);
360
361	update idletasks
362
363	#
364	# Connect to the hubvis server.
365	# If it's too busy, that server may
366	# forward us to another.
367	#
368
369	set hosts [split $hostlist ,]
370
371	foreach {hostname port} [split [lindex $hosts 0] :] break
372
373	set hosts [lrange $hosts 1 end]
374
375	while {1} {
376	if {[catch {socket $hostname $port} sid]} {
377	if {[llength $hosts] == 0} {
378	blt::busy release $itk_component(hull)
379	return 0
380	}
381	foreach {hostname port} [split [lindex $hosts 0] :] break
382	set hosts [lrange $hosts 1 end]
383	continue
384	}
385	fconfigure $sid -translation binary -encoding binary -buffering line
386	puts -nonewline $sid "AB01"
387	flush $sid
388
389	# read back a reconnection order
390	set data [read $sid 4]
391
392	if {[binary scan $data cccc b1 b2 b3 b4] != 4} {
393	error "couldn't read redirection request"
394	}
395
396	set hostname [format "%u.%u.%u.%u" \
397	[expr {$b1 & 0xff}] \
398	[expr {$b2 & 0xff}] \
399	[expr {$b3 & 0xff}] \
400	[expr {$b4 & 0xff}]]
401
402	if {[string equal $hostname "0.0.0.0"]} {
403	fileevent $sid readable [itcl::code $this _receive]
404	set _sid $sid
405	blt::busy release $itk_component(hull)
406	return 1
407	}
408	}
409
410	blt::busy release $itk_component(hull)
411
412	return 0
413	}
414
415	# ----------------------------------------------------------------------
416	# USAGE: disconnect
417	#
418	# Clients use this method to disconnect from the current rendering
419	# server.
420	# ----------------------------------------------------------------------
421	itcl::body Rappture::MolvisViewer::disconnect {} {
422	#puts stderr "MolvisViewer::disconnect()"
423
424	if {"" != $_sid} {
425	catch {
426	close $_sid
427	}
428	set _sid ""
429	}
430	}
431
432	# ----------------------------------------------------------------------
433	# USAGE: isconnected
434	#
435	# Clients use this method to see if we are currently connected to
436	# a server.
437	# ----------------------------------------------------------------------
438	itcl::body Rappture::MolvisViewer::isconnected {} {
439	#puts stderr "MolvisViewer::isconnected()"
440	return [expr {"" != $_sid}]
441	}
442
443	# ----------------------------------------------------------------------
444	# USAGE: _send <arg> <arg> ...
445	#
446	# Used internally to send commands off to the rendering server.
447	# ----------------------------------------------------------------------
448	itcl::body Rappture::MolvisViewer::_send {args} {
449	# puts stderr "MolvisViewer::_send() $args"
450	if {"" == $_sid} {
451	$_dispatcher cancel !serverDown
452	set x [expr {[winfo rootx $itk_component(area)]+10}]
453	set y [expr {[winfo rooty $itk_component(area)]+10}]
454	Rappture::Tooltip::cue @$x,$y "Connecting..."
455
456	if {[catch {connect} ok] == 0 && $ok} {
457	set w [winfo width $itk_component(3dview)]
458	set h [winfo height $itk_component(3dview)]
459	puts $_sid "screen $w $h"
460	after idle [itcl::code $this _rebuild]
461	Rappture::Tooltip::cue hide
462	return
463	}
464
465	Rappture::Tooltip::cue @$x,$y "Can't connect to visualization server. This may be a network problem. Wait a few moments and try resetting the view."
466
467	return
468	}
469
470	if {"" != $_sid} {
471	puts $_sid $args
472	}
473	}
474
475	# ----------------------------------------------------------------------
476	# USAGE: _receive
477	#
478	# Invoked automatically whenever a command is received from the
479	# rendering server. Reads the incoming command and executes it in
480	# a safe interpreter to handle the action.
481	# ----------------------------------------------------------------------
482	itcl::body Rappture::MolvisViewer::_receive {} {
483	#puts stderr "MolvisViewer::_receive()"
484	if {"" != $_sid} {
485	if {[gets $_sid line] < 0} {
486	disconnect
487	$_dispatcher event -after 750 !serverDown
488	} elseif {[regexp {^\snv>\simage\s+(\d+)\s*$} $line whole match]} {
489	set bytes [read $_sid $match]
490	$_image(plot) configure -data $bytes
491	update idletasks
492	} else {
493	# this shows errors coming back from the engine
494	puts $line
495	}
496	}
497	}
498
499	# ----------------------------------------------------------------------
500	# USAGE: _rebuild
501	#
502	# Called automatically whenever something changes that affects the
503	# data in the widget. Clears any existing data and rebuilds the
504	# widget to display new data.
505	# ----------------------------------------------------------------------
506	itcl::body Rappture::MolvisViewer::_rebuild {} {
507	#puts stderr "MolvisViewer::_rebuild()"
508	set recname "ATOM "
509	set serial 0
510	set atom ""
511	set altLoc ""
512	set resName ""
513	set chainID ""
514	set Seqno ""
515	set x 0
516	set y 0
517	set z 0
518	set occupancy 1
519	set tempFactor 0
520	set recID ""
521	set segID ""
522	set element ""
523	set charge ""
524	set data1 ""
525	set data2 ""
526
527	if {$itk_option(-device) != ""} {
528	set dev $itk_option(-device)
529
530	foreach _atom [$dev children -type atom components.molecule] {
531	set symbol [$dev get components.molecule.$_atom.symbol]
532	set xyz [$dev get components.molecule.$_atom.xyz]
533	regsub {,} $xyz {} xyz
534	scan $xyz "%f %f %f" x y z
535	set atom $symbol
536	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]
537	append data1 $line
538	incr serial
539	}
540
541	set data2 [$dev get components.molecule.pdb]
542
543	}
544
545	if {"" != $data1} {
546	eval _send loadpdb \"$data1\" data1
547	}
548
549	if {"" != $data2} {
550	eval _send loadpdb \"$data2\" data2
551	}
552	}
553
554	itcl::body Rappture::MolvisViewer::_speed {option} {
555	#puts stderr "MolvisViewer::_speed($option)"
556	_send mspeed $option
557	}
558
559	# ----------------------------------------------------------------------
560	# USAGE: _zoom in
561	# USAGE: _zoom out
562	# USAGE: _zoom reset
563	#
564	# Called automatically when the user clicks on one of the zoom
565	# controls for this widget. Changes the zoom for the current view.
566	# ----------------------------------------------------------------------
567	itcl::body Rappture::MolvisViewer::_zoom {option} {
568	#puts stderr "MolvisViewer::_zoom()"
569	switch -- $option {
570	in {
571	_send camera zoom 10
572	}
573	out {
574	_send camera zoom -10
575	}
576	reset {
577	_send reset
578	}
579	}
580	}
581
582	# ----------------------------------------------------------------------
583	# USAGE: _move click <x> <y>
584	# USAGE: _move drag <x> <y>
585	# USAGE: _move release <x> <y>
586	#
587	# Called automatically when the user clicks/drags/releases in the
588	# plot area. Moves the plot according to the user's actions.
589	# ----------------------------------------------------------------------
590	itcl::body Rappture::MolvisViewer::_move {option x y} {
591	#puts stderr "MolvisViewer::_move($option $x $y)"
592	switch -- $option {
593	click {
594	$itk_component(3dview) configure -cursor fleur
595	set _click(x) $x
596	set _click(y) $y
597	set _click(time) [clock clicks -milliseconds]
598	}
599	drag {
600	if {[array size _click] == 0} {
601	_move click $x $y
602	} else {
603	set now [clock clicks -milliseconds]
604	set diff [expr {abs($_click(time) - $now)}]
605	if {$diff < 75} { # 75ms between motion updates
606	return
607	}
608	set w [winfo width $itk_component(3dview)]
609	set h [winfo height $itk_component(3dview)]
610	if {$w <= 0 \|\| $h <= 0} {
611	return
612	}
613
614	eval _send camera angle [expr $y-$_click(y)] [expr $x-$_click(x)]
615
616	set _click(x) $x
617	set _click(y) $y
618	set _click(time) $now
619	}
620	}
621	release {
622	_move drag $x $y
623	$itk_component(3dview) configure -cursor ""
624	catch {unset _click}
625	}
626	default {
627	error "bad option \"$option\": should be click, drag, release"
628	}
629	}
630	}
631
632	# ----------------------------------------------------------------------
633	# USAGE: _serverDown
634	#
635	# Used internally to let the user know when the connection to the
636	# visualization server has been lost. Puts up a tip encouraging the
637	# user to press any control to reconnect.
638	# ----------------------------------------------------------------------
639	itcl::body Rappture::MolvisViewer::_serverDown {} {
640	#puts stderr "MolvisViewer::_serverDown()"
641	set x [expr {[winfo rootx $itk_component(area)]+10}]
642	set y [expr {[winfo rooty $itk_component(area)]+10}]
643	Rappture::Tooltip::cue @$x,$y "Lost connection to visualization server. This happens sometimes when there are too many users and the system runs out of memory.\n\nTo reconnect, reset the view or press any other control. Your picture should come right back up."
644	}
645
646	# ----------------------------------------------------------------------
647	# USAGE: emblems on
648	# USAGE: emblems off
649	# USAGE: emblems toggle
650	#
651	# Used internally to turn labels associated with atoms on/off, and to
652	# update the positions of the labels so they sit on top of each atom.
653	# ----------------------------------------------------------------------
654	itcl::body Rappture::MolvisViewer::emblems {option} {
655	#puts stderr "MolvisViewer::emblems($option)"
656	switch -- $option {
657	on {
658	set state 1
659	}
660	off {
661	set state 0
662	}
663	toggle {
664	if {[$itk_component(labels) cget -relief] == "sunken"} {
665	set state 0
666	} else {
667	set state 1
668	}
669	}
670	default {
671	error "bad option \"$option\": should be on, off, toggle"
672	}
673	}
674
675	if {$state} {
676	$itk_component(labels) configure -relief sunken
677	_send label on
678	} else {
679	$itk_component(labels) configure -relief raised
680	_send label off
681	}
682	}
683
684	# ----------------------------------------------------------------------
685	# OPTION: -device
686	# ----------------------------------------------------------------------
687	itcl::configbody Rappture::MolvisViewer::device {
688	#puts stderr "MolvisViewer::device()"
689
690	if {$itk_option(-device) != "" } {
691
692	if {![Rappture::library isvalid $itk_option(-device)]} {
693	error "bad value \"$itk_option(-device)\": should be Rappture::library object"
694	}
695
696	set state [$itk_option(-device) get components.molecule.about.emblems]
697
698	if {$state == "" \|\| ![string is boolean $state] \|\| !$state} {
699	emblems off
700	} else {
701	emblems on
702	}
703	}
704
705	$_dispatcher event -idle !rebuild
706	}
707

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