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source: trunk/gui/scripts/moleculeViewer.tcl @ 4344

Last change on this file since 4344 was 3813, checked in by ldelgass, 11 years ago
Fix bug in 'add' method of viewer widgets: list search for existing dataobj entry was wrong (list and pattern transposed), causing potential duplicate entries in dataobj list.
File size: 23.0 KB

Line
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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