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source: branches/1.3/gui/scripts/moleculeViewer.tcl @ 4449

Last change on this file since 4449 was 3844, checked in by ldelgass, 11 years ago
Sync with trunk. Branch now differs only from trunk by r3722 (branch is version 1.3, trunk is version 1.4)
File size: 23.0 KB

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1	# -- mode: tcl; indent-tabs-mode: nil --
2	# ----------------------------------------------------------------------
3	# COMPONENT: MoleculeViewer - view a molecule in 3D
4	#
5	# This widget brings up a 3D representation of a molecule, which you
6	# can rotate. It extracts atoms and bonds from the Rappture XML
7	# representation for a <molecule>.
8	# ======================================================================
9	# AUTHOR: Michael McLennan, Purdue University
10	# Copyright (c) 2004-2012 HUBzero Foundation, LLC
11	#
12	# See the file "license.terms" for information on usage and
13	# redistribution of this file, and for a DISCLAIMER OF ALL WARRANTIES.
14	# ======================================================================
15	package require Itk
16	package require BLT
17	package require Img
18
19	option add *MoleculeViewer.width 3i widgetDefault
20	option add *MoleculeViewer.height 3i widgetDefault
21	option add *MoleculeViewer.backdrop black widgetDefault
22
23	itcl::class Rappture::MoleculeViewer {
24	inherit itk::Widget
25
26	itk_option define -backdrop backdrop Backdrop "black"
27	itk_option define -device device Device ""
28
29	constructor {tool args} {
30	# defined below
31	}
32	destructor {
33	# defined below
34	}
35
36	public method add {dataobj {settings ""}}
37	public method get {}
38	public method delete {args}
39	public method snap {w h}
40	public method parameters {title args} {
41	# do nothing
42	}
43	public method emblems {option}
44	public method download {option args}
45
46	protected method _clear {}
47	protected method _redraw {}
48	protected method _zoom {option}
49	protected method _move {option x y}
50	protected method _3dView {theta phi psi}
51	protected method _color2rgb {color}
52
53	private variable _dispatcher "" ;# dispatcher for !events
54
55	private variable _tool "" ;# tool containing this viewer
56	private variable _dlist "" ;# list of dataobj objects
57	private variable _dobj2raise ;# maps dataobj => raise flag
58	private variable _actors "" ;# list of actors in renderer
59	private variable _label2atom ;# maps 2D text actor => underlying atom
60	private variable _view ;# view params for 3D view
61	private variable _limits ;# limits of x/y/z axes
62	private variable _click ;# info used for _move operations
63	private variable _download "";# snapshot for download
64	}
65
66	itk::usual MoleculeViewer {
67	}
68
69	# ----------------------------------------------------------------------
70	# CONSTRUCTOR
71	# ----------------------------------------------------------------------
72	itcl::body Rappture::MoleculeViewer::constructor {tool args} {
73	package require vtk
74	package require vtkinteraction
75	set _tool $tool
76
77	Rappture::dispatcher _dispatcher
78	$_dispatcher register !redraw
79	$_dispatcher dispatch $this !redraw "[itcl::code $this _redraw]; list"
80	$_dispatcher register !render
81	$_dispatcher dispatch $this !render "$this-renWin Render; list"
82	$_dispatcher register !fixsize
83	$_dispatcher dispatch $this !fixsize \
84	"[itcl::code $this emblems fixPosition]; list"
85
86	itk_option add hull.width hull.height
87	pack propagate $itk_component(hull) no
88
89	vtkRenderWindow $this-renWin
90	vtkRenderer $this-ren
91	$this-renWin AddRenderer $this-ren
92
93	vtkRenderWindowInteractor $this-int
94	$this-int SetRenderWindow $this-renWin
95
96	vtkSphereSource $this-sphere
97	$this-sphere SetRadius 1.0
98	$this-sphere SetThetaResolution 18
99	$this-sphere SetPhiResolution 18
100
101	vtkPolyDataMapper $this-map
102	$this-map SetInput [$this-sphere GetOutput]
103
104	vtkCoordinate $this-xyzconv
105	$this-xyzconv SetCoordinateSystemToWorld
106
107	set _view(theta) 0
108	set _view(phi) 0
109	set _view(psi) 0
110
111	itk_component add controls {
112	frame $itk_interior.cntls
113	} {
114	usual
115	rename -background -controlbackground controlBackground Background
116	}
117	pack $itk_component(controls) -side right -fill y
118
119	itk_component add reset {
120	button $itk_component(controls).reset \
121	-borderwidth 1 -padx 1 -pady 1 \
122	-bitmap [Rappture::icon reset] \
123	-command [itcl::code $this _zoom reset]
124	} {
125	usual
126	ignore -borderwidth
127	rename -highlightbackground -controlbackground controlBackground Background
128	}
129	pack $itk_component(reset) -padx 4 -pady 4
130	Rappture::Tooltip::for $itk_component(reset) "Reset the view to the default zoom level"
131
132	itk_component add zoomin {
133	button $itk_component(controls).zin \
134	-borderwidth 1 -padx 1 -pady 1 \
135	-bitmap [Rappture::icon zoomin] \
136	-command [itcl::code $this _zoom in]
137	} {
138	usual
139	ignore -borderwidth
140	rename -highlightbackground -controlbackground controlBackground Background
141	}
142	pack $itk_component(zoomin) -padx 4 -pady 4
143	Rappture::Tooltip::for $itk_component(zoomin) "Zoom in"
144
145	itk_component add zoomout {
146	button $itk_component(controls).zout \
147	-borderwidth 1 -padx 1 -pady 1 \
148	-bitmap [Rappture::icon zoomout] \
149	-command [itcl::code $this _zoom out]
150	} {
151	usual
152	ignore -borderwidth
153	rename -highlightbackground -controlbackground controlBackground Background
154	}
155	pack $itk_component(zoomout) -padx 4 -pady 4
156	Rappture::Tooltip::for $itk_component(zoomout) "Zoom out"
157
158	itk_component add labels {
159	label $itk_component(controls).labels \
160	-borderwidth 1 -padx 1 -pady 1 \
161	-bitmap [Rappture::icon atoms]
162	} {
163	usual
164	ignore -borderwidth
165	rename -highlightbackground -controlbackground controlBackground Background
166	}
167	pack $itk_component(labels) -padx 4 -pady 8 -ipadx 1 -ipady 1
168	Rappture::Tooltip::for $itk_component(labels) "Show/hide the labels on atoms"
169	bind $itk_component(labels) <ButtonPress> \
170	[itcl::code $this emblems toggle]
171
172	#
173	# RENDERING AREA
174	#
175	itk_component add area {
176	frame $itk_interior.area
177	}
178	pack $itk_component(area) -expand yes -fill both
179	bind $itk_component(area) <Configure> \
180	[list $_dispatcher event -idle !fixsize]
181
182	itk_component add renderer {
183	vtkTkRenderWidget $itk_component(area).ren -rw $this-renWin
184	} {
185	}
186	pack $itk_component(renderer) -expand yes -fill both
187
188	eval itk_initialize $args
189
190	# prevent interactions -- use our own
191	blt::busy hold $itk_component(area) -cursor left_ptr
192	bind $itk_component(area)_Busy <ButtonPress> \
193	[itcl::code $this _move click %x %y]
194	bind $itk_component(area)_Busy <B1-Motion> \
195	[itcl::code $this _move drag %x %y]
196	bind $itk_component(area)_Busy <ButtonRelease> \
197	[itcl::code $this _move release %x %y]
198
199	emblems on
200
201	# create a photo for download snapshots
202	set _download [image create photo]
203	}
204
205	# ----------------------------------------------------------------------
206	# DESTRUCTOR
207	# ----------------------------------------------------------------------
208	itcl::body Rappture::MoleculeViewer::destructor {} {
209	rename $this-renWin ""
210	rename $this-ren ""
211	rename $this-int ""
212	rename $this-sphere ""
213	rename $this-map ""
214	rename $this-xyzconv ""
215
216	image delete $_download
217	}
218
219	# ----------------------------------------------------------------------
220	# USAGE: add <dataobj> ?<settings>?
221	#
222	# Clients use this to add a data object to the plot. The optional
223	# <settings> are used to configure the plot. Allowed settings are
224	# -color, -brightness, -width, -linestyle, and -raise. Only
225	# -brightness and -raise do anything.
226	# ----------------------------------------------------------------------
227	itcl::body Rappture::MoleculeViewer::add {dataobj {settings ""}} {
228	array set params {
229	-color auto
230	-brightness 0
231	-width 1
232	-raise 0
233	-linestyle solid
234	-description ""
235	-param ""
236	}
237	array set params $settings
238
239	set pos [lsearch -exact $_dlist $dataobj]
240
241	if {$pos < 0} {
242	if {![Rappture::library isvalid $dataobj]} {
243	error "bad value \"$dataobj\": should be Rappture::library object"
244	}
245
246	set emblem [$dataobj get components.molecule.about.emblems]
247	if {$emblem == "" \|\| ![string is boolean $emblem] \|\| !$emblem} {
248	emblems off
249	} else {
250	emblems on
251	}
252
253	lappend _dlist $dataobj
254	set _dobj2raise($dataobj) $params(-raise)
255
256	$_dispatcher event -idle !redraw
257	}
258	}
259
260	# ----------------------------------------------------------------------
261	# USAGE: get
262	#
263	# Clients use this to query the list of objects being plotted, in
264	# order from bottom to top of this result.
265	# ----------------------------------------------------------------------
266	itcl::body Rappture::MoleculeViewer::get {} {
267	# put the dataobj list in order according to -raise options
268	set dlist $_dlist
269	foreach obj $dlist {
270	if {[info exists _dobj2raise($obj)] && $_dobj2raise($obj)} {
271	set i [lsearch -exact $dlist $obj]
272	if {$i >= 0} {
273	set dlist [lreplace $dlist $i $i]
274	lappend dlist $obj
275	}
276	}
277	}
278	return $dlist
279	}
280
281	# ----------------------------------------------------------------------
282	# USAGE: delete ?<dataobj> <dataobj> ...?
283	#
284	# Clients use this to delete a dataobj from the plot. If no dataobjs
285	# are specified, then all dataobjs are deleted.
286	# ----------------------------------------------------------------------
287	itcl::body Rappture::MoleculeViewer::delete {args} {
288	if {[llength $args] == 0} {
289	set args $_dlist
290	}
291
292	# delete all specified dataobjs
293	set changed 0
294	foreach dataobj $args {
295	set pos [lsearch -exact $_dlist $dataobj]
296	if {$pos >= 0} {
297	set _dlist [lreplace $_dlist $pos $pos]
298	catch {unset _dobj2raise($dataobj)}
299	set changed 1
300	}
301	}
302
303	# if anything changed, then rebuild the plot
304	if {$changed} {
305	$_dispatcher event -idle !redraw
306	}
307	}
308
309	# ----------------------------------------------------------------------
310	# USAGE: download coming
311	# USAGE: download controls <downloadCommand>
312	# USAGE: download now
313	#
314	# Clients use this method to create a downloadable representation
315	# of the plot. Returns a list of the form {ext string}, where
316	# "ext" is the file extension (indicating the type of data) and
317	# "string" is the data itself.
318	# ----------------------------------------------------------------------
319	itcl::body Rappture::MoleculeViewer::download {option args} {
320	switch $option {
321	coming {
322	if {[catch {blt::winop snap $itk_component(area) $_download}]} {
323	$_download configure -width 1 -height 1
324	$_download put #000000
325	}
326	}
327	controls {
328	# no controls for this download yet
329	return ""
330	}
331	now {
332	# Get the image data (as base64) and decode it back to binary.
333	# This is better than writing to temporary files. When we switch
334	# to the BLT picture image it won't be necessary to decode the
335	# image data.
336	set bytes [$_download data -format "jpeg -quality 100"]
337	set bytes [Rappture::encoding::decode -as b64 $bytes]
338	return [list .jpg $bytes]
339	}
340	default {
341	error "bad option \"$option\": should be coming, controls, now"
342	}
343	}
344	}
345
346	# ----------------------------------------------------------------------
347	# USAGE: _clear
348	#
349	# Used internally to clear the scene whenever it is about to change.
350	# ----------------------------------------------------------------------
351	itcl::body Rappture::MoleculeViewer::_clear {} {
352	foreach a $_actors {
353	$this-ren RemoveActor $a
354	rename $a ""
355	}
356	set _actors ""
357	catch {unset _label2atom}
358
359	foreach lim {xmin xmax ymin ymax zmin zmax} {
360	set _limits($lim) ""
361	}
362
363	$this-ren ResetCamera
364	$_dispatcher event -now !render
365	}
366
367	# ----------------------------------------------------------------------
368	# USAGE: _redraw
369	#
370	# Used internally to rebuild the scene whenever options within this
371	# widget change. Destroys all actors and rebuilds them from scratch.
372	# ----------------------------------------------------------------------
373	itcl::body Rappture::MoleculeViewer::_redraw {} {
374	blt::busy hold $itk_component(hull)
375
376	_clear
377
378	set dev [lindex [get] end]
379	if {"" != $dev} {
380	set lib [Rappture::library standard]
381
382	set counter 0
383	foreach atom [$dev children -type atom components.molecule] {
384	set symbol [$dev get components.molecule.$atom.symbol]
385	set xyz [$dev get components.molecule.$atom.xyz]
386	regsub {,} $xyz {} xyz
387
388	# update overall limits for molecules along all axes
389	foreach axis {x y z} val $xyz {
390	if {"" == $_limits(${axis}min)} {
391	set _limits(${axis}min) $val
392	set _limits(${axis}max) $val
393	} else {
394	if {$val < $_limits(${axis}min)} {
395	set _limits(${axis}min) $val
396	}
397	if {$val > $_limits(${axis}max)} {
398	set _limits(${axis}max) $val
399	}
400	}
401	}
402
403	# create an actor for each atom
404	set aname $this-actor[incr counter]
405	vtkActor $aname
406	$aname SetMapper $this-map
407	eval $aname SetPosition $xyz
408	$this-ren AddActor $aname
409
410	set sfac 0.7
411	set scale [$lib get elements.($symbol).scale]
412	if {$scale != ""} {
413	$aname SetScale [expr {$sfac*$scale}]
414	}
415	set color [$lib get elements.($symbol).color]
416	if {$color != ""} {
417	eval [$aname GetProperty] SetColor [_color2rgb $color]
418	}
419
420	lappend _actors $aname
421
422	# create a label for each atom
423	set lname $this-label$counter
424	vtkTextActor $lname
425	$lname SetInput "$counter $symbol"
426	$lname ScaledTextOff
427
428	set tprop [$lname GetTextProperty]
429	$tprop SetJustificationToCentered
430	$tprop SetVerticalJustificationToCentered
431	$tprop ShadowOn
432	$tprop SetColor 1 1 1
433
434	set _label2atom($lname) $aname
435	lappend _actors $lname
436	}
437	if {[$itk_component(labels) cget -relief] == "sunken"} {
438	emblems on
439	}
440	_zoom reset
441	}
442	$this-ren ResetCamera
443	$_dispatcher event -idle !render
444
445	blt::busy release $itk_component(hull)
446	}
447
448	# ----------------------------------------------------------------------
449	# USAGE: _zoom in
450	# USAGE: _zoom out
451	# USAGE: _zoom reset
452	#
453	# Called automatically when the user clicks on one of the zoom
454	# controls for this widget. Changes the zoom for the current view.
455	# ----------------------------------------------------------------------
456	itcl::body Rappture::MoleculeViewer::_zoom {option} {
457	switch -- $option {
458	in {
459	[$this-ren GetActiveCamera] Zoom 1.25
460	}
461	out {
462	[$this-ren GetActiveCamera] Zoom 0.8
463	}
464	reset {
465	$this-ren ResetCamera
466	[$this-ren GetActiveCamera] SetViewAngle 30
467	_3dView 45 45 0
468	}
469	}
470	$_dispatcher event -later !fixsize
471	$_dispatcher event -idle !render
472	}
473
474	# ----------------------------------------------------------------------
475	# USAGE: _move click <x> <y>
476	# USAGE: _move drag <x> <y>
477	# USAGE: _move release <x> <y>
478	#
479	# Called automatically when the user clicks/drags/releases in the
480	# plot area. Moves the plot according to the user's actions.
481	# ----------------------------------------------------------------------
482	itcl::body Rappture::MoleculeViewer::_move {option x y} {
483	switch -- $option {
484	click {
485	blt::busy configure $itk_component(area) -cursor fleur
486	set _click(x) $x
487	set _click(y) $y
488	set _click(theta) $_view(theta)
489	set _click(phi) $_view(phi)
490	set _click(psi) $_view(psi)
491	}
492	drag {
493	if {[array size _click] == 0} {
494	_move click $x $y
495	} else {
496	set w [winfo width $itk_component(renderer)]
497	set h [winfo height $itk_component(renderer)]
498	if {$w <= 0 \|\| $h <= 0} {
499	return
500	}
501
502	if {[catch {
503	# this fails sometimes for no apparent reason
504	set dx [expr {double($x-$_click(x))/$w}]
505	set dy [expr {double($y-$_click(y))/$h}]
506	}]} {
507	return
508	}
509
510	#
511	# Rotate the camera in 3D
512	#
513	if {$_view(psi) > 90 \|\| $_view(psi) < -90} {
514	# when psi is flipped around, theta moves backwards
515	set dy [expr {-$dy}]
516	}
517	set theta [expr {$_view(theta) - $dy*180}]
518	while {$theta < 0} { set theta [expr {$theta+180}] }
519	while {$theta > 180} { set theta [expr {$theta-180}] }
520	#if {$theta < 2} { set theta 2 }
521	#if {$theta > 178} { set theta 178 }
522
523	if {$theta > 45 && $theta < 135} {
524	set phi [expr {$_view(phi) - $dx*360}]
525	while {$phi < 0} { set phi [expr {$phi+360}] }
526	while {$phi > 360} { set phi [expr {$phi-360}] }
527	set psi $_view(psi)
528	} else {
529	set phi $_view(phi)
530	set psi [expr {$_view(psi) - $dx*360}]
531	while {$psi < -180} { set psi [expr {$psi+360}] }
532	while {$psi > 180} { set psi [expr {$psi-360}] }
533	}
534
535	_3dView $theta $phi $psi
536	emblems fixPosition
537	$_dispatcher event -idle !render
538
539	set _click(x) $x
540	set _click(y) $y
541	}
542	}
543	release {
544	_move drag $x $y
545	blt::busy configure $itk_component(area) -cursor left_ptr
546	catch {unset _click}
547	}
548	default {
549	error "bad option \"$option\": should be click, drag, release"
550	}
551	}
552	}
553
554	# ----------------------------------------------------------------------
555	# USAGE: _3dView <theta> <phi> <psi>
556	#
557	# Used internally to change the position of the camera for 3D data
558	# sets. Sets the camera according to the angles <theta> (angle from
559	# the z-axis) and <phi> (angle from the x-axis in the x-y plane).
560	# Both angles are in degrees.
561	# ----------------------------------------------------------------------
562	itcl::body Rappture::MoleculeViewer::_3dView {theta phi psi} {
563	set deg2rad 0.0174532927778
564	set xp [expr {sin($theta$deg2rad)cos($phi*$deg2rad)}]
565	set yp [expr {sin($theta$deg2rad)sin($phi*$deg2rad)}]
566	set zp [expr {cos($theta*$deg2rad)}]
567
568	set blank 0
569	foreach lim {xmin xmax ymin ymax zmin zmax} {
570	if {"" == $_limits($lim)} {
571	set blank 1
572	break
573	}
574	}
575	if {$blank} {
576	set xm 0
577	set ym 0
578	set zm 0
579	} else {
580	set xm [expr {0.5*($_limits(xmax)+$_limits(xmin))}]
581	set ym [expr {0.5*($_limits(ymax)+$_limits(ymin))}]
582	set zm [expr {0.5*($_limits(zmax)+$_limits(zmin))}]
583	}
584
585	set cam [$this-ren GetActiveCamera]
586	set zoom [$cam GetViewAngle]
587	$cam SetViewAngle 30
588
589	$cam SetFocalPoint $xm $ym $zm
590	$cam SetPosition [expr {$xm-$xp}] [expr {$ym-$yp}] [expr {$zm+$zp}]
591	$cam ComputeViewPlaneNormal
592	$cam SetViewUp 0 0 1 ;# z-dir is up
593	$cam OrthogonalizeViewUp
594	$cam Azimuth $psi
595	$this-ren ResetCamera
596	$cam SetViewAngle $zoom
597
598	# fix up the labels so they sit over the new atom positions
599	emblems fixPosition
600
601	set _view(theta) $theta
602	set _view(phi) $phi
603	set _view(psi) $psi
604	}
605
606	# ----------------------------------------------------------------------
607	# USAGE: emblems on
608	# USAGE: emblems off
609	# USAGE: emblems toggle
610	# USAGE: emblems fixPosition
611	#
612	# Used internally to turn labels associated with atoms on/off, and to
613	# update the positions of the labels so they sit on top of each atom.
614	# ----------------------------------------------------------------------
615	itcl::body Rappture::MoleculeViewer::emblems {option} {
616	switch -- $option {
617	on {
618	set state 1
619	}
620	off {
621	set state 0
622	}
623	toggle {
624	if {[$itk_component(labels) cget -relief] == "sunken"} {
625	set state 0
626	} else {
627	set state 1
628	}
629	}
630	fixPosition {
631	foreach lname [array names _label2atom] {
632	set aname $_label2atom($lname)
633	set xyz [$aname GetPosition]
634	eval $this-xyzconv SetValue $xyz
635	set xy [$this-xyzconv GetComputedViewportValue $this-ren]
636	eval $lname SetDisplayPosition $xy
637	}
638	return
639	}
640	default {
641	error "bad option \"$option\": should be on, off, toggle, fixPosition"
642	}
643	}
644
645	if {$state} {
646	$itk_component(labels) configure -relief sunken
647	foreach lname [array names _label2atom] {
648	catch {$this-ren AddActor2D $lname}
649	}
650	emblems fixPosition
651	} else {
652	$itk_component(labels) configure -relief raised
653	foreach lname [array names _label2atom] {
654	catch {$this-ren RemoveActor $lname}
655	}
656	}
657	$_dispatcher event -idle !render
658	}
659
660	# ----------------------------------------------------------------------
661	# USAGE: _color2rgb color
662	#
663	# Used internally to convert a Tk color name into the r,g,b values
664	# used in Vtk (scaled 0-1).
665	# ----------------------------------------------------------------------
666	itcl::body Rappture::MoleculeViewer::_color2rgb {color} {
667	foreach {r g b} [winfo rgb $itk_component(hull) $color] {}
668	set r [expr {$r/65535.0}]
669	set g [expr {$g/65535.0}]
670	set b [expr {$b/65535.0}]
671	return [list $r $g $b]
672	}
673
674	# ----------------------------------------------------------------------
675	# OPTION: -backdrop
676	# ----------------------------------------------------------------------
677	itcl::configbody Rappture::MoleculeViewer::backdrop {
678	eval $this-ren SetBackground [_color2rgb $itk_option(-backdrop)]
679	$_dispatcher event -idle !render
680	}
681
682	# ----------------------------------------------------------------------
683	# OPTION: -device
684	# ----------------------------------------------------------------------
685	itcl::configbody Rappture::MoleculeViewer::device {
686	if {"" != $itk_option(-device)
687	&& ![Rappture::library isvalid $itk_option(-device)]} {
688	error "bad value \"$itk_option(-device)\": should be Rappture::library object"
689	}
690	delete
691
692	if {"" != $itk_option(-device)} {
693	add $itk_option(-device)
694	set state [$itk_option(-device) get components.molecule.about.emblems]
695	if {$state == "" \|\| ![string is boolean $state] \|\| !$state} {
696	emblems off
697	} else {
698	emblems on
699	}
700	}
701	$_dispatcher event -idle !redraw
702	}

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