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source: trunk/gui/scripts/moleculeViewer.tcl @ 2417

Last change on this file since 2417 was 1929, checked in by gah, 14 years ago

File size: 23.0 KB

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

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