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source: trunk/gui/scripts/moleculeViewer.tcl @ 1342

Last change on this file since 1342 was 1342, checked in by gah, 15 years ago
preliminary HQ output from molvisviewer; unexpand tabs; all jpeg generation at 100%
File size: 20.6 KB

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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	$_download put #000000
323	}
324	}
325	controls {
326	# no controls for this download yet
327	return ""
328	}
329	now {
330	# Get image data (as base64) and decode back to binary. This is
331	# better than writing to temporary files. When we switch the BLT
332	# picture image it won't be necessary to decode the image data.
333	set bytes [$_download data -format "jpeg -quality 100"]
334	set bytes [Rappture::encoding::decode -as b64 $bytes]
335	return [list .jpg $bytes]
336	}
337	default {
338	error "bad option \"$option\": should be coming, controls, now"
339	}
340	}
341	}
342
343	# ----------------------------------------------------------------------
344	# USAGE: _clear
345	#
346	# Used internally to clear the scene whenever it is about to change.
347	# ----------------------------------------------------------------------
348	itcl::body Rappture::MoleculeViewer::_clear {} {
349	foreach a $_actors {
350	$this-ren RemoveActor $a
351	rename $a ""
352	}
353	set _actors ""
354	catch {unset _label2atom}
355
356	foreach lim {xmin xmax ymin ymax zmin zmax} {
357	set _limits($lim) ""
358	}
359
360	$this-ren ResetCamera
361	$_dispatcher event -now !render
362	}
363
364	# ----------------------------------------------------------------------
365	# USAGE: _redraw
366	#
367	# Used internally to rebuild the scene whenever options within this
368	# widget change. Destroys all actors and rebuilds them from scratch.
369	# ----------------------------------------------------------------------
370	itcl::body Rappture::MoleculeViewer::_redraw {} {
371	blt::busy hold $itk_component(hull); update
372
373	_clear
374
375	set dev [lindex [get] end]
376	if {"" != $dev} {
377	set lib [Rappture::library standard]
378
379	set counter 0
380	foreach atom [$dev children -type atom components.molecule] {
381	set symbol [$dev get components.molecule.$atom.symbol]
382	set xyz [$dev get components.molecule.$atom.xyz]
383	regsub {,} $xyz {} xyz
384
385	# update overall limits for molecules along all axes
386	foreach axis {x y z} val $xyz {
387	if {"" == $_limits(${axis}min)} {
388	set _limits(${axis}min) $val
389	set _limits(${axis}max) $val
390	} else {
391	if {$val < $_limits(${axis}min)} {
392	set _limits(${axis}min) $val
393	}
394	if {$val > $_limits(${axis}max)} {
395	set _limits(${axis}max) $val
396	}
397	}
398	}
399
400	# create an actor for each atom
401	set aname $this-actor[incr counter]
402	vtkActor $aname
403	$aname SetMapper $this-map
404	eval $aname SetPosition $xyz
405	$this-ren AddActor $aname
406
407	set sfac 0.7
408	set scale [$lib get elements.($symbol).scale]
409	if {$scale != ""} {
410	$aname SetScale [expr {$sfac*$scale}]
411	}
412	set color [$lib get elements.($symbol).color]
413	if {$color != ""} {
414	eval [$aname GetProperty] SetColor [_color2rgb $color]
415	}
416
417	lappend _actors $aname
418
419	# create a label for each atom
420	set lname $this-label$counter
421	vtkTextActor $lname
422	$lname SetInput "$counter $symbol"
423	$lname ScaledTextOff
424
425	set tprop [$lname GetTextProperty]
426	$tprop SetJustificationToCentered
427	$tprop SetVerticalJustificationToCentered
428	$tprop ShadowOn
429	$tprop SetColor 1 1 1
430
431	set _label2atom($lname) $aname
432	lappend _actors $lname
433	}
434	if {[$itk_component(labels) cget -relief] == "sunken"} {
435	emblems on
436	}
437	_zoom reset
438	}
439	$this-ren ResetCamera
440	$_dispatcher event -idle !render
441
442	blt::busy release $itk_component(hull)
443	}
444
445	# ----------------------------------------------------------------------
446	# USAGE: _zoom in
447	# USAGE: _zoom out
448	# USAGE: _zoom reset
449	#
450	# Called automatically when the user clicks on one of the zoom
451	# controls for this widget. Changes the zoom for the current view.
452	# ----------------------------------------------------------------------
453	itcl::body Rappture::MoleculeViewer::_zoom {option} {
454	switch -- $option {
455	in {
456	[$this-ren GetActiveCamera] Zoom 1.25
457	}
458	out {
459	[$this-ren GetActiveCamera] Zoom 0.8
460	}
461	reset {
462	$this-ren ResetCamera
463	[$this-ren GetActiveCamera] SetViewAngle 30
464	_3dView 45 45 0
465	}
466	}
467	$_dispatcher event -later !fixsize
468	$_dispatcher event -idle !render
469	}
470
471	# ----------------------------------------------------------------------
472	# USAGE: _move click <x> <y>
473	# USAGE: _move drag <x> <y>
474	# USAGE: _move release <x> <y>
475	#
476	# Called automatically when the user clicks/drags/releases in the
477	# plot area. Moves the plot according to the user's actions.
478	# ----------------------------------------------------------------------
479	itcl::body Rappture::MoleculeViewer::_move {option x y} {
480	switch -- $option {
481	click {
482	blt::busy configure $itk_component(area) -cursor fleur
483	set _click(x) $x
484	set _click(y) $y
485	set _click(theta) $_view(theta)
486	set _click(phi) $_view(phi)
487	set _click(psi) $_view(psi)
488	}
489	drag {
490	if {[array size _click] == 0} {
491	_move click $x $y
492	} else {
493	set w [winfo width $itk_component(renderer)]
494	set h [winfo height $itk_component(renderer)]
495	if {$w <= 0 \|\| $h <= 0} {
496	return
497	}
498
499	if {[catch {
500	# this fails sometimes for no apparent reason
501	set dx [expr {double($x-$_click(x))/$w}]
502	set dy [expr {double($y-$_click(y))/$h}]
503	}]} {
504	return
505	}
506
507	#
508	# Rotate the camera in 3D
509	#
510	if {$_view(psi) > 90 \|\| $_view(psi) < -90} {
511	# when psi is flipped around, theta moves backwards
512	set dy [expr {-$dy}]
513	}
514	set theta [expr {$_view(theta) - $dy*180}]
515	while {$theta < 0} { set theta [expr {$theta+180}] }
516	while {$theta > 180} { set theta [expr {$theta-180}] }
517	#if {$theta < 2} { set theta 2 }
518	#if {$theta > 178} { set theta 178 }
519
520	if {$theta > 45 && $theta < 135} {
521	set phi [expr {$_view(phi) - $dx*360}]
522	while {$phi < 0} { set phi [expr {$phi+360}] }
523	while {$phi > 360} { set phi [expr {$phi-360}] }
524	set psi $_view(psi)
525	} else {
526	set phi $_view(phi)
527	set psi [expr {$_view(psi) - $dx*360}]
528	while {$psi < -180} { set psi [expr {$psi+360}] }
529	while {$psi > 180} { set psi [expr {$psi-360}] }
530	}
531
532	_3dView $theta $phi $psi
533	emblems fixPosition
534	$_dispatcher event -idle !render
535
536	set _click(x) $x
537	set _click(y) $y
538	}
539	}
540	release {
541	_move drag $x $y
542	blt::busy configure $itk_component(area) -cursor left_ptr
543	catch {unset _click}
544	}
545	default {
546	error "bad option \"$option\": should be click, drag, release"
547	}
548	}
549	}
550
551	# ----------------------------------------------------------------------
552	# USAGE: _3dView <theta> <phi> <psi>
553	#
554	# Used internally to change the position of the camera for 3D data
555	# sets. Sets the camera according to the angles <theta> (angle from
556	# the z-axis) and <phi> (angle from the x-axis in the x-y plane).
557	# Both angles are in degrees.
558	# ----------------------------------------------------------------------
559	itcl::body Rappture::MoleculeViewer::_3dView {theta phi psi} {
560	set deg2rad 0.0174532927778
561	set xp [expr {sin($theta$deg2rad)cos($phi*$deg2rad)}]
562	set yp [expr {sin($theta$deg2rad)sin($phi*$deg2rad)}]
563	set zp [expr {cos($theta*$deg2rad)}]
564
565	set blank 0
566	foreach lim {xmin xmax ymin ymax zmin zmax} {
567	if {"" == $_limits($lim)} {
568	set blank 1
569	break
570	}
571	}
572	if {$blank} {
573	set xm 0
574	set ym 0
575	set zm 0
576	} else {
577	set xm [expr {0.5*($_limits(xmax)+$_limits(xmin))}]
578	set ym [expr {0.5*($_limits(ymax)+$_limits(ymin))}]
579	set zm [expr {0.5*($_limits(zmax)+$_limits(zmin))}]
580	}
581
582	set cam [$this-ren GetActiveCamera]
583	set zoom [$cam GetViewAngle]
584	$cam SetViewAngle 30
585
586	$cam SetFocalPoint $xm $ym $zm
587	$cam SetPosition [expr {$xm-$xp}] [expr {$ym-$yp}] [expr {$zm+$zp}]
588	$cam ComputeViewPlaneNormal
589	$cam SetViewUp 0 0 1 ;# z-dir is up
590	$cam OrthogonalizeViewUp
591	$cam Azimuth $psi
592	$this-ren ResetCamera
593	$cam SetViewAngle $zoom
594
595	# fix up the labels so they sit over the new atom positions
596	emblems fixPosition
597
598	set _view(theta) $theta
599	set _view(phi) $phi
600	set _view(psi) $psi
601	}
602
603	# ----------------------------------------------------------------------
604	# USAGE: emblems on
605	# USAGE: emblems off
606	# USAGE: emblems toggle
607	# USAGE: emblems fixPosition
608	#
609	# Used internally to turn labels associated with atoms on/off, and to
610	# update the positions of the labels so they sit on top of each atom.
611	# ----------------------------------------------------------------------
612	itcl::body Rappture::MoleculeViewer::emblems {option} {
613	switch -- $option {
614	on {
615	set state 1
616	}
617	off {
618	set state 0
619	}
620	toggle {
621	if {[$itk_component(labels) cget -relief] == "sunken"} {
622	set state 0
623	} else {
624	set state 1
625	}
626	}
627	fixPosition {
628	foreach lname [array names _label2atom] {
629	set aname $_label2atom($lname)
630	set xyz [$aname GetPosition]
631	eval $this-xyzconv SetValue $xyz
632	set xy [$this-xyzconv GetComputedViewportValue $this-ren]
633	eval $lname SetDisplayPosition $xy
634	}
635	return
636	}
637	default {
638	error "bad option \"$option\": should be on, off, toggle, fixPosition"
639	}
640	}
641
642	if {$state} {
643	$itk_component(labels) configure -relief sunken
644	foreach lname [array names _label2atom] {
645	catch {$this-ren AddActor2D $lname}
646	}
647	emblems fixPosition
648	} else {
649	$itk_component(labels) configure -relief raised
650	foreach lname [array names _label2atom] {
651	catch {$this-ren RemoveActor $lname}
652	}
653	}
654	$_dispatcher event -idle !render
655	}
656
657	# ----------------------------------------------------------------------
658	# USAGE: _color2rgb color
659	#
660	# Used internally to convert a Tk color name into the r,g,b values
661	# used in Vtk (scaled 0-1).
662	# ----------------------------------------------------------------------
663	itcl::body Rappture::MoleculeViewer::_color2rgb {color} {
664	foreach {r g b} [winfo rgb $itk_component(hull) $color] {}
665	set r [expr {$r/65535.0}]
666	set g [expr {$g/65535.0}]
667	set b [expr {$b/65535.0}]
668	return [list $r $g $b]
669	}
670
671	# ----------------------------------------------------------------------
672	# OPTION: -backdrop
673	# ----------------------------------------------------------------------
674	itcl::configbody Rappture::MoleculeViewer::backdrop {
675	eval $this-ren SetBackground [_color2rgb $itk_option(-backdrop)]
676	$_dispatcher event -idle !render
677	}
678
679	# ----------------------------------------------------------------------
680	# OPTION: -device
681	# ----------------------------------------------------------------------
682	itcl::configbody Rappture::MoleculeViewer::device {
683	if {"" != $itk_option(-device)
684	&& ![Rappture::library isvalid $itk_option(-device)]} {
685	error "bad value \"$itk_option(-device)\": should be Rappture::library object"
686	}
687	delete
688
689	if {"" != $itk_option(-device)} {
690	add $itk_option(-device)
691	set state [$itk_option(-device) get components.molecule.about.emblems]
692	if {$state == "" \|\| ![string is boolean $state] \|\| !$state} {
693	emblems off
694	} else {
695	emblems on
696	}
697	}
698	$_dispatcher event -idle !redraw
699	}

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