1 {% extends "base.html" %}
3 {% load i18n lazysignup_tags %}
6 {% if user|is_lazy_user %}
7 <ul class="list-group">
9 <li class="list-group-item new-task-item task-item">
11 <div class="col-md-2 form-group">
12 <form action="/refresh_done/" method="post">
14 <input type="submit" class="btn" value="Refresh" name="refreshbtn">
18 <div class="col-md-10 form-group">
19 <h5 style="text-align:right;float:right;">
20 {% if not task.done %}
21 {% if task.running > 0 %}
22 {% if task.running == 100 %}
28 waiting in the queue to start
37 <h3> Task <b>{{ task.name }}</b></h3>
38 Created {{ task.created_date }}
39 <ul class="list-group">
41 <li class="list-group-item task-item">
42 <div class="col-md-4"> done ?</div>
43 <div class="col-md-8">
45 <span class="fa fa-check-square-o"></span>
47 {% if task.running > 0 %}
48 <span class="fa fa-spinner
52 <span class="fa fa-square-o"></span>
59 <fieldset class="majorpoints">
60 <legend class="majorpointslegend"
61 style="background-color:#d3d3d3;cursor: pointer;">Show input parameters</legend>
62 <div class="hiders" style="display:none" >
64 <li class="list-group-item task-item">
65 <div class="col-md-6"> type </div>
66 <div class="col-md-6">{{ task.type }}</div>
69 <li class="list-group-item task-item">
70 <div class="col-md-6"> force field </div>
71 <div class="col-md-6">{{ task.unres_ff }}</div>
74 <li class="list-group-item task-item">
75 <div class="col-md-4"> sequence </div>
76 <div class="col-md-8 monospace">{{ task.md_seq}}</div>
79 <li class="list-group-item task-item">
80 <div class="col-md-4"> secondary structure
82 <div class="col-md-8 monospace">{{ task.md_2d}}</div>
86 <li class="list-group-item task-item">
87 <div class="col-md-6"> SSBOND </div>
88 <div class="col-md-6">{{ task.ssbond}}</div>
92 {% if task.type == "min" %}
95 <li class="list-group-item task-item">
96 <div class="col-md-6"> algorithm</div>
97 <div class="col-md-6">{{ task.min_choice }}</div>
99 <li class="list-group-item task-item">
100 <div class="col-md-6"> overlap</div>
101 <div class="col-md-6">{{ task.min_overlap }}</div>
103 <li class="list-group-item task-item">
104 <div class="col-md-6"> searchsc</div>
105 <div class="col-md-6">{{ task.min_searchsc }}</div>
107 <li class="list-group-item task-item">
108 <div class="col-md-6"> maxmin</div>
109 <div class="col-md-6">{{ task.min_maxmin }}</div>
111 <li class="list-group-item task-item">
112 <div class="col-md-6"> maxfun</div>
113 <div class="col-md-6">{{ task.min_maxfun }}</div>
115 <li class="list-group-item task-item">
116 <div class="col-md-6"> pdbout</div>
117 <div class="col-md-6">{{ task.min_pdbout }}</div>
119 <li class="list-group-item task-item">
120 <div class="col-md-6"> input pdb </div>
121 <div class="col-md-6">{{ task.myfile1 }}</div>
123 <li class="list-group-item task-item">
124 <div class="col-md-6"> pdb code</div>
125 <div class="col-md-6">{{ task.pdbcode }}</div>
127 <li class="list-group-item task-item">
128 <div class="col-md-6"> unres_pdb</div>
129 <div class="col-md-6">{{ task.min_unres_pdb }}</div>
133 {% if task.type == "md" %}
134 <li class="list-group-item task-item">
135 <div class="col-md-6"> starting </div>
136 <div class="col-md-6">{{ task.md_start}}</div>
139 <li class="list-group-item task-item">
140 <div class="col-md-6"> input pdb </div>
141 <div class="col-md-6">{{ task.myfile1 }}</div>
143 <li class="list-group-item task-item">
144 <div class="col-md-6"> pdb code</div>
145 <div class="col-md-6">{{ task.pdbcode }}</div>
147 <li class="list-group-item task-item">
148 <div class="col-md-6"> seed </div>
149 <div class="col-md-6">{{ task.md_seed}}</div>
151 <li class="list-group-item task-item">
152 <div class="col-md-6"> pdbref </div>
153 <div class="col-md-6">{{ task.md_pdbref}}</div>
155 <li class="list-group-item task-item">
156 <div class="col-md-6"> respa </div>
157 <div class="col-md-6">{{ task.md_respa}}</div>
159 <li class="list-group-item task-item">
160 <div class="col-md-6"> temperature </div>
161 <div class="col-md-6">{{ task.md_temp}}</div>
163 <li class="list-group-item task-item">
164 <div class="col-md-6"> nstep </div>
165 <div class="col-md-6">{{ task.md_nstep}}</div>
167 <li class="list-group-item task-item">
168 <div class="col-md-6"> ntwe </div>
169 <div class="col-md-6">{{ task.md_ntwe}}</div>
171 <li class="list-group-item task-item">
172 <div class="col-md-6"> ntwx </div>
173 <div class="col-md-6">{{ task.md_ntwx}}</div>
175 <li class="list-group-item task-item">
176 <div class="col-md-6"> dt </div>
177 <div class="col-md-6">{{ task.md_dt}}</div>
179 <li class="list-group-item task-item">
180 <div class="col-md-6"> thermostat </div>
181 <div class="col-md-6">{{ task.md_lang}}</div>
184 {% if task.md_lang == "berendsen" %}
186 <li class="list-group-item task-item">
187 <div class="col-md-6"> tau </div>
188 <div class="col-md-6">{{ task.md_tau}}</div>
193 <li class="list-group-item task-item">
194 <div class="col-md-6"> scal_fric </div>
195 <div class="col-md-6">{{ task.md_scal_fric}}</div>
200 <li class="list-group-item task-item">
201 <div class="col-md-6"> mdpdb </div>
202 <div class="col-md-6">{{ task.md_mdpdb}}</div>
204 <li class="list-group-item task-item">
205 <div class="col-md-6"> RESPA </div>
206 <div class="col-md-6">{{ task.md_respa}}</div>
212 {% if task.type == "remd" %}
214 <li class="list-group-item task-item">
215 <div class="col-md-6"> nrep </div>
216 <div class="col-md-6">{{ task.remd_nrep}}</div>
218 <li class="list-group-item task-item">
219 <div class="col-md-6"> starting </div>
220 <div class="col-md-6">{{ task.md_start}}</div>
223 <li class="list-group-item task-item">
224 <div class="col-md-6"> input pdb </div>
225 <div class="col-md-6">{{ task.myfile1 }}</div>
227 <li class="list-group-item task-item">
228 <div class="col-md-6"> pdb code</div>
229 <div class="col-md-6">{{ task.pdbcode }}</div>
231 <li class="list-group-item task-item">
232 <div class="col-md-6"> seed </div>
233 <div class="col-md-6">{{ task.md_seed}}</div>
235 <li class="list-group-item task-item">
236 <div class="col-md-6"> pdbref </div>
237 <div class="col-md-6">{{ task.md_pdbref}}</div>
239 {% if task.md_start == "pdbstart" %}
240 <li class="list-group-item task-item">
241 <div class="col-md-6"> preminim maxfun </div>
242 <div class="col-md-6">{{ task.min_maxfun }}</div>
245 <li class="list-group-item task-item">
246 <div class="col-md-6"> respa </div>
247 <div class="col-md-6">{{ task.md_respa}}</div>
249 <li class="list-group-item task-item">
250 <div class="col-md-6"> nstep </div>
251 <div class="col-md-6">{{ task.md_nstep}}</div>
253 <li class="list-group-item task-item">
254 <div class="col-md-6"> ntwe </div>
255 <div class="col-md-6">{{ task.md_ntwe}}</div>
257 <li class="list-group-item task-item">
258 <div class="col-md-6"> nstex </div>
259 <div class="col-md-6">{{ task.remd_nstex}}</div>
261 <li class="list-group-item task-item">
262 <div class="col-md-6"> ntwx </div>
263 <div class="col-md-6">{{ task.md_ntwx}}</div>
265 <li class="list-group-item task-item">
266 <div class="col-md-6"> dt </div>
267 <div class="col-md-6">{{ task.md_dt}}</div>
269 <li class="list-group-item task-item">
270 <div class="col-md-6"> thermostat </div>
271 <div class="col-md-6">{{ task.md_lang}}</div>
274 {% if task.md_lang == "berendsen" %}
276 <li class="list-group-item task-item">
277 <div class="col-md-6"> tau </div>
278 <div class="col-md-6">{{ task.md_tau}}</div>
283 <li class="list-group-item task-item">
284 <div class="col-md-6"> scal_fric </div>
285 <div class="col-md-6">{{ task.md_scal_fric}}</div>
290 <li class="list-group-item task-item">
291 <div class="col-md-6"> RESPA </div>
292 <div class="col-md-6">{{ task.md_respa}}</div>
295 <li class="list-group-item task-item">
296 <div class="col-md-6"> temperatures </div>
297 <div class="col-md-6">{{ task.remd_multi_t}}</div>
299 <li class="list-group-item task-item">
300 <div class="col-md-6"> multiplex </div>
301 <div class="col-md-6">{{ task.remd_multi_m}}</div>
303 <li class="list-group-item task-item">
304 <div class="col-md-6"> temperature for clustering</div>
305 <div class="col-md-6">{{ task.remd_cluter_temp}}</div>
307 {% if task.saxs_data != "" %}
308 <li class="list-group-item task-item">
309 <div class="col-md-6"> wsaxs </div>
310 <div class="col-md-6">{{ task.wsaxs }}</div>
312 <li class="list-group-item task-item">
313 <div class="col-md-6"> scal_rad (saxs) </div>
314 <div class="col-md-6">{{ task.scal_rad }}</div>
316 <li class="list-group-item task-item">
317 <div class="col-md-6"> saxs distribution </div>
318 <div class="col-md-6"><pre> {{ task.saxs_data }}</pre></div>
324 <li class="list-group-item task-item">
325 <div class="col-md-6"> Box X Y Z</div>
326 <div class="col-md-2">{{ task.boxx}}</div>
327 <div class="col-md-2">{{ task.boxy}}</div>
328 <div class="col-md-2">{{ task.boxz}}</div>
335 <li class="list-group-item task-item">
336 <div class="col-md-4"> Directory </div>
337 <div class="col-md-8">
338 <a href="/myfiles/list/{{task.jobdirname}}/">
339 {{ task.jobdirname }}
347 {% if task.type == "min" %}
349 <li class="list-group-item task-item">
350 <div class="col-md-2"> Etot </div>
351 <div class="col-md-10">{{ task.etot }}</div>
354 <li class="list-group-item task-item">
355 <div class="col-md-2"> UNRES model </div>
356 <div class="col-md-10">
358 href="/myfiles/download-file/{{task.jobdirname}}/unres.pse">
360 src="/myfiles/download-file/{{task.jobdirname}}/unres.png"
361 width="500"></a> </div>
365 <li class="list-group-item task-item">
366 <div class="col-md-2"> Structure overlap </div>
367 <div class="col-md-10"> <img
368 src="/myfiles/download-file/{{task.jobdirname}}/unres_overlap.png"
372 <li class="list-group-item task-item">
373 <div class="col-md-2"> Structure overlap NGL viewer</div>
374 <div class="col-md-10" id="viewport_min"
375 style="width:500px;height:500px;">
378 <li class="list-group-item task-item">
379 <div class="col-md-12">
380 <button id="toggleAllatom">Input structure on/off</button>
381 <button id="toggleSidechains2">Side-chains on/off</button>
386 <li class="list-group-item task-item">
387 <div class="col-md-2"> Results </div>
388 <div class="col-md-10">{{ task.results_text|linebreaks }}</div>
391 {% if task.type == "md" %}
393 <li class="list-group-item task-item">
394 <div class="col-md-2"> Temperature histogram </div>
395 <div class="col-md-10"> <img
396 src="/myfiles/download-file/{{task.jobdirname}}/temp_hist.png"
400 <li class="list-group-item task-item">
401 <div class="col-md-2"> Potential energy </div>
402 <div class="col-md-10"> <img
403 src="/myfiles/download-file/{{task.jobdirname}}/md_ene.png"
407 <li class="list-group-item task-item">
408 <div class="col-md-2"> Movie </div>
409 <div class="col-md-10">
411 <video width="500" height="400" preload controls>
413 src="/myfiles/download-file/{{task.jobdirname}}/md.ogv"
414 type="video/ogg; codecs=theora"> </source>
420 {% if task.md_mdpdb %}
421 <li class="list-group-item task-item">
422 <div class="col-md-2"> Trajectory NGL viewer</div>
423 <div class="col-md-10" id="viewport_traj"
424 style="width:500px;height:500px;">
427 <li class="list-group-item task-item">
428 <div class="col-md-6">
429 <input id="clipRange" type="range" value=0 min=0 max= {% widthratio task.md_nstep task.md_ntwx 1 %} step=1 ></input><span id="clipRange_val">0</span> frame
431 <div class="col-md-6">
432 <button id="toggleRunMDs">run/pause MD</button>
433 <button id="toggleSidechains1">side-chains on/off</button>
439 <li class="list-group-item task-item">
440 <div class="col-md-2"> Radius of gyration based
441 on C<sup>α</sup> coordinates </div>
442 <div class="col-md-10"> <img
443 src="/myfiles/download-file/{{task.jobdirname}}/md_gyr.png"
449 {% if task.md_pdbref %}
450 <li class="list-group-item task-item">
451 <div class="col-md-2"> RMSD </div>
452 <div class="col-md-10"> <img
453 src="/myfiles/download-file/{{task.jobdirname}}/md_rms.png"
457 <li class="list-group-item task-item">
458 <div class="col-md-2"> fraction of native
459 side-chain concacts </div>
460 <div class="col-md-10"> <img
461 src="/myfiles/download-file/{{task.jobdirname}}/md_fracn.png"
467 {% if task.md_start == "pdbstart" %}
468 <li class="list-group-item task-item">
469 <div class="col-md-2"> fluctuations </div>
470 <div class="col-md-10"> <img
471 src="/myfiles/download-file/{{task.jobdirname}}/fluct_plot.png"
475 <li class="list-group-item task-item">
476 <div class="col-md-2"> fluctuations putty on
477 starting structure</div>
478 <div class="col-md-10">
480 href="/myfiles/download-file/{{task.jobdirname}}/fluct.pse">
482 src="/myfiles/download-file/{{task.jobdirname}}/fluct.png"
483 width="500"></a> </div>
486 <li class="list-group-item task-item">
487 <div class="col-md-2"> fluctuations putty on
488 starting structure NGL viewer</div>
489 <div class="col-md-10" id="viewport_putty"
490 style="width:500px;height:500px;">
501 {% if task.type == "remd" %}
503 <li class="list-group-item task-item">
504 <div class="col-md-2"> Energy histogram </div>
505 <div class="col-md-10"> <img
506 src="/myfiles/download-file/{{task.jobdirname}}/remd_ene_hist.png"
510 <li class="list-group-item task-item">
511 <div class="col-md-2"> Energy vs. temperature </div>
512 <div class="col-md-10"> <img
513 src="/myfiles/download-file/{{task.jobdirname}}/remd_Tene.png"
517 <li class="list-group-item task-item">
518 <div class="col-md-2"> Cv vs. temperature </div>
519 <div class="col-md-10"> <img
520 src="/myfiles/download-file/{{task.jobdirname}}/remd_cv.png"
524 {% if task.md_pdbref %}
526 <li class="list-group-item task-item">
527 <div class="col-md-2"> Average RMSD vs. temperature </div>
528 <div class="col-md-10"> <img
529 src="/myfiles/download-file/{{task.jobdirname}}/remd_rmsd.png"
533 <li class="list-group-item task-item">
534 <div class="col-md-2"> potential energy vs. RMSD</div>
535 <div class="col-md-10"> <img
536 src="/myfiles/download-file/{{task.jobdirname}}/remd_ene_rms.png"
540 <li class="list-group-item task-item">
541 <div class="col-md-2"> RMSD vs. step*replica
542 colored by bath temperature</div>
543 <div class="col-md-10"> <img
544 src="/myfiles/download-file/{{task.jobdirname}}/remd_step_rms.png"
551 <li class="list-group-item task-item">
552 <div class="col-md-2"> exchanges (walk in T) </div>
553 <div class="col-md-10"> <img
554 src="/myfiles/download-file/{{task.jobdirname}}/remd_ex.png"
558 {% if task.saxs_data != "" %}
559 <li class="list-group-item task-item">
560 <div class="col-md-2"> P(r) of input SAXS data and
561 calculated for 5 models and the input pdb</div>
562 <div class="col-md-10"> <img
563 src="/myfiles/download-file/{{task.jobdirname}}/saxs.png"
568 <li class="list-group-item task-item">
569 <div class="col-md-4">
570 <button onclick="plusDivs(-1)">❮</button>
572 <div class="col-md-6">
575 <div class="col-md-2">
576 <button onclick="plusDivs(1)">❯</button>
581 <!-- <li class="list-group-item task-item">
582 <div class="col-md-2"> model1 after conversion
584 {{ task.remd_model1|linebreaks }}
586 <div class="col-md-10">
588 href="/myfiles/download-file/{{task.jobdirname}}/MODEL1.pdb">
590 src="/myfiles/download-file/{{task.jobdirname}}/model1.png" width="500">
593 <li class="list-group-item task-item">
594 <div class="col-md-2"> model1 after conversion
595 to allatom {{ task.remd_model1|linebreaks }}
597 <div class="col-md-10" id="viewport_M1"
598 style="width:500px;height:500px;">
601 <li class="list-group-item task-item">
602 <div class="col-md-12">
603 {% if task.md_pdbref %}
604 <button id="toggleRefM1">Reference structure on/off</button>
606 <button id="toggleSidechainsM1">Side-chains on/off</button>
607 <a class="btn btn-default"
608 href="/myfiles/download-file/{{task.jobdirname}}/MODEL1.pdb">Download</a>
614 <!-- <li class="list-group-item task-item">
615 <div class="col-md-2"> model2 after conversion
617 {{ task.remd_model2|linebreaks }}
619 <div class="col-md-10">
621 href="/myfiles/download-file/{{task.jobdirname}}/MODEL2.pdb">
623 src="/myfiles/download-file/{{task.jobdirname}}/model2.png" width="500">
626 <li class="list-group-item task-item">
627 <div class="col-md-2"> model2 after conversion
628 to allatom {{ task.remd_model2|linebreaks }}
630 <div class="col-md-10" id="viewport_M2"
631 style="width:500px;height:500px;">
634 <li class="list-group-item task-item">
635 <div class="col-md-12">
636 {% if task.md_pdbref %}
637 <button id="toggleRefM2">Reference structure on/off</button>
639 <button id="toggleSidechainsM2">Side-chains on/off</button>
640 <a class="btn btn-default"
641 href="/myfiles/download-file/{{task.jobdirname}}/MODEL2.pdb">Download</a>
648 <!-- <li class="list-group-item task-item">
649 <div class="col-md-2"> model3 after conversion
651 {{ task.remd_model3|linebreaks }}
653 <div class="col-md-10">
655 href="/myfiles/download-file/{{task.jobdirname}}/MODEL3.pdb">
657 src="/myfiles/download-file/{{task.jobdirname}}/model3.png" width="500">
660 <li class="list-group-item task-item">
661 <div class="col-md-2"> model3 after conversion
662 to allatom {{ task.remd_model3|linebreaks }}
664 <div class="col-md-10" id="viewport_M3"
665 style="width:500px;height:500px;">
668 <li class="list-group-item task-item">
669 <div class="col-md-12">
670 {% if task.md_pdbref %}
671 <button id="toggleRefM3">Reference structure on/off</button>
673 <button id="toggleSidechainsM3">Side-chains on/off</button>
674 <a class="btn btn-default"
675 href="/myfiles/download-file/{{task.jobdirname}}/MODEL3.pdb">Download</a>
681 <!-- <li class="list-group-item task-item">
682 <div class="col-md-2"> model4 after conversion
684 {{ task.remd_model4|linebreaks }}
686 <div class="col-md-10">
688 href="/myfiles/download-file/{{task.jobdirname}}/MODEL4.pdb">
690 src="/myfiles/download-file/{{task.jobdirname}}/model4.png" width="500">
693 <li class="list-group-item task-item">
694 <div class="col-md-2"> model4 after conversion
695 to allatom {{ task.remd_model4|linebreaks }}
697 <div class="col-md-10" id="viewport_M4"
698 style="width:500px;height:500px;">
701 <li class="list-group-item task-item">
702 <div class="col-md-12">
703 {% if task.md_pdbref %}
704 <button id="toggleRefM4">Reference structure on/off</button>
706 <button id="toggleSidechainsM4">Side-chains on/off</button>
707 <a class="btn btn-default"
708 href="/myfiles/download-file/{{task.jobdirname}}/MODEL4.pdb">Download</a>
714 <!-- <li class="list-group-item task-item">
715 <div class="col-md-2"> model5 after conversion
717 {{ task.remd_model5|linebreaks }}
719 <div class="col-md-10">
721 href="/myfiles/download-file/{{task.jobdirname}}/MODEL5.pdb">
723 src="/myfiles/download-file/{{task.jobdirname}}/model5.png" width="500">
726 <li class="list-group-item task-item">
727 <div class="col-md-2"> model5 after conversion
728 to allatom {{ task.remd_model5|linebreaks }}
730 <div class="col-md-10" id="viewport_M5"
731 style="width:500px;height:500px;">
734 <li class="list-group-item task-item">
735 <div class="col-md-12">
736 {% if task.md_pdbref %}
737 <button id="toggleRefM5">Reference structure on/off</button>
739 <button id="toggleSidechainsM5">Side-chains on/off</button>
740 <a class="btn btn-default"
741 href="/myfiles/download-file/{{task.jobdirname}}/MODEL5.pdb">Download</a>
752 <script src="/static/jquery.min.js"></script>
753 <script src="https://unpkg.com/ngl"></script>
756 $('.majorpointslegend').click(function(){
757 $(this.parentNode).find('.hiders').toggle();
758 if($(this.parentNode).find('.majorpointslegend').text()=='Show input parameters'){
759 $(this.parentNode).find('.majorpointslegend').text('Hide input parameters');
761 $(this.parentNode).find('.majorpointslegend').text('Show input parameters');
766 {% if task.type == "remd" %}
768 function display_model(numstr){
770 {% if task.md_pdbref %}
771 var stage = new NGL.Stage("viewport_M"+numstr);
772 stage.setParameters( { backgroundColor: "white",fogFar: 60, fogNear: 45 } );
774 stage.loadFile( "/myfiles/download-file/{{task.jobdirname}}/plik1.pdb" ,{defaultRepresentation: false}) .then( function( o ){
775 o.addRepresentation( "cartoon",{ name:"ref", color:"grey"
777 o.addRepresentation( "line", {name:"refsc",visible: false,
778 sele:"not hydrogen and sidechainAttached"
783 "/myfiles/download-file/{{task.jobdirname}}/MODEL"+numstr+".pdb",{defaultRepresentation: false}) .then( function( o ){
784 o.addRepresentation( "cartoon",{ name: "unres", color:
785 "residueindex",colorScale:["blue","cyan", "green",
786 "yellow","orange", "red"]
788 o.addRepresentation( "line",{ name: "unressc", visible: false, color:
789 "residueindex",colorScale:["blue","cyan", "green", "yellow","orange", "red"]
790 , sele:"not hydrogen and sidechainAttached" })
793 ]).then(function (ol1) {
794 ol1[ 0 ].superpose(ol1[ 1 ], false, ".CA")
799 var toggleAll = document.getElementById( "toggleRefM"+numstr );
800 toggleAll.addEventListener( "click", function(){
802 stage.getRepresentationsByName(
803 "ref" ).list.forEach( function( repre ){
804 repre.setVisibility( !repre.visible );
807 stage.getRepresentationsByName(
808 "refsc" ).list.forEach( function( repre ){
809 repre.setVisibility( !repre.visible );
814 var toggleSidechains =document.getElementById("toggleSidechainsM"+numstr );
815 toggleSidechains.addEventListener( "click", function(){
818 stage.getRepresentationsByName(
819 "refsc" ).list.forEach( function( repre ){
820 repre.setVisibility( !repre.visible );
823 stage.getRepresentationsByName("unressc").list.forEach( function( repre ){
824 repre.setVisibility( !repre.visible );
829 var stage = new NGL.Stage("viewport_M"+numstr);
830 stage.setParameters( { backgroundColor: "white",fogFar: 60, fogNear: 45 } );
831 stage.loadFile( "/myfiles/download-file/{{task.jobdirname}}/MODEL"+numstr+".pdb",{defaultRepresentation: false}) .then( function( o ){
832 o.addRepresentation( "cartoon",{ name: "unres", color:
833 "residueindex",colorScale:["blue","cyan", "green",
834 "yellow","orange", "red"]
836 o.addRepresentation( "line",{ name: "unressc", visible: false, color:
837 "residueindex",colorScale:["blue","cyan", "green", "yellow","orange", "red"]
838 , sele:"not hydrogen and sidechainAttached" });
841 var toggleSidechains =document.getElementById("toggleSidechainsM"+numstr );
842 toggleSidechains.addEventListener( "click", function(){
843 stage.getRepresentationsByName("unressc").list.forEach( function( repre ){
844 repre.setVisibility( !repre.visible );
853 window.addEventListener("resize",
855 stage.handleResize();
863 var y = document.getElementsByClassName("model");
866 for (ii = 0; ii < y.length; ii++) {
870 showDivs(slideIndex);
872 function plusDivs(n) {
873 showDivs(slideIndex += n);
876 function showDivs(n) {
878 var x = document.getElementsByClassName("model");
879 if (n > x.length) {slideIndex = 1}
880 if (n < 1) {slideIndex = x.length}
881 for (i = 0; i < x.length; i++) {
882 x[i].style.display = "none";
884 x[slideIndex-1].style.display = "block";
886 if (lista[slideIndex-1] == 0 && slideIndex == 2) {
890 if (lista[slideIndex-1] == 0 && slideIndex == 3) {
894 if (lista[slideIndex-1] == 0 && slideIndex == 4) {
898 if (lista[slideIndex-1] == 0 && slideIndex == 5) {
903 if (lista[slideIndex-1] == 0) {lista[slideIndex-1]=1}
908 {% if not task.done %}
912 data:{csrfmiddlewaretoken: '{{ csrf_token }}'},
913 url: "/refresh_done/",
915 success: function(data) {
916 document.location.reload();
918 complete: function() {
919 // Schedule the next request when the current one's complete
920 setTimeout(worker, 30000);
924 $(document).ready(function() {
925 // run the first time; all subsequent calls will take care of themselves
926 setTimeout(worker, 30000);
932 {% if task.type == "min" %}
934 window.addEventListener("resize",
936 stage.handleResize();
939 var stage = new NGL.Stage("viewport_min");
940 stage.setParameters( { backgroundColor: "white" } );
942 stage.loadFile( "/myfiles/download-file/{{task.jobdirname}}/file_GB000.pdb" ,{defaultRepresentation: false}) .then( function( o ){
943 o.addRepresentation( "backbone",{ color:
944 "residueindex",colorScale:["blue","cyan", "green", "yellow","orange", "red"]
946 o.addRepresentation( "licorice",{ color:
947 "residueindex",colorScale:["blue","cyan", "green", "yellow","orange","red"]
952 stage.loadFile("/myfiles/download-file/{{task.jobdirname}}/plik.pdb",{defaultRepresentation: false}) .then( function( o ){
953 o.addRepresentation( "backbone",{ name: "allatom", color:
954 "residueindex",colorScale:["blue","cyan", "green","yellow","orange", "red"]
956 o.addRepresentation( "line",{ name: "allatomsc", color:
957 "residueindex",colorScale:["blue","cyan", "green", "yellow","orange", "red"]
958 ,sele:"not hydrogen and sidechainAttached"
962 ]).then(function (ol) {
963 ol[ 0 ].superpose(ol[ 1 ], false, ".CA")
969 var toggleAll = document.getElementById( "toggleAllatom" );
970 toggleAll.addEventListener( "click", function(){
972 stage.getRepresentationsByName(
973 "allatom" ).list.forEach( function( repre ){
974 repre.setVisibility( !repre.visible );
977 stage.getRepresentationsByName(
978 "allatomsc" ).list.forEach( function( repre ){
979 repre.setVisibility( !repre.visible );
983 var toggleSidechains = document.getElementById("toggleSidechains2" );
984 toggleSidechains.addEventListener( "click", function(){
987 stage.getRepresentationsByName(
988 "allatomsc" ).list.forEach( function( repre ){
989 repre.setVisibility( !repre.visible );
993 stage.getRepresentationsByName("licorice").list.forEach( function( repre ){
994 repre.setVisibility( !repre.visible );
1001 {% if task.type == "md" and task.md_start == "pdbstart" %}
1003 window.addEventListener("resize",
1005 stage.handleResize();
1008 var stage = new NGL.Stage("viewport_putty");
1009 stage.setParameters( { backgroundColor: "white" } );
1011 var tooltip = document.createElement("div")
1012 Object.assign(tooltip.style, {
1016 pointerEvents: "none",
1017 backgroundColor: "rgba( 0, 0, 0, 0.6 )",
1020 fontFamily: "sans-serif"
1022 document.body.appendChild(tooltip)
1024 stage.loadFile("/myfiles/download-file/{{task.jobdirname}}/plik_bf.pdb", {defaultRepresentation: false}).then
1026 o.addRepresentation("tube",{ color: "bfactor" , scale: 0.25,
1029 colorScale:["blue","cyan", "green", "yellow","orange", "red"] });
1030 o.addRepresentation("licorice",{sele:"sidechainAttached and CYS and not hydrogen"});
1034 // remove default hoverPick mouse action
1035 stage.mouseControls.remove("hoverPick")
1037 stage.signals.hovered.add(function (pickingProxy) {
1038 if (pickingProxy && (pickingProxy.atom || pickingProxy.bond)) {
1039 var atom = pickingProxy.atom || pickingProxy.closestBondAtom
1040 var mp = pickingProxy.mouse.position
1041 var bf= atom.bfactor.toFixed(2)
1042 tooltip.innerText = atom.qualifiedName()+" Fluctuation="+ bf
1043 tooltip.style.bottom = window.innerHeight - mp.y + 3 + "px"
1044 tooltip.style.left = mp.x + 3 + "px"
1045 tooltip.style.display = "block"
1047 tooltip.style.display = "none"
1053 {% if task.type == "md" and task.md_mdpdb %}
1055 window.addEventListener("resize",
1057 stage.handleResize();
1060 var stage = new NGL.Stage("viewport_traj");
1061 stage.setParameters( { backgroundColor: "white" } );
1062 stage.setParameters( { cameraType: "orthographic" } );
1065 stage.loadFile( "/myfiles/download-file/{{task.jobdirname}}/file_MD000.pdb", {
1066 asTrajectory: true } ) .then( function( o ){
1067 o.setName ("unres_md");
1068 o.addRepresentation( "backbone",{ color:
1069 "residueindex",colorScale:["blue","cyan", "green", "yellow","orange", "red"]
1071 o.addRepresentation( "licorice",{ color:
1072 "residueindex",colorScale:["blue","cyan", "green", "yellow","orange", "red"]
1078 var toggleSidechains = document.getElementById( "toggleSidechains1" );
1079 toggleSidechains.addEventListener( "click", function(){
1080 stage.getRepresentationsByName( "licorice" ).list.forEach( function( repre ){
1081 repre.setVisibility( !repre.visible );
1086 function numberWithCommas(x) {
1087 return x.toString().replace(/\B(?=(\d{3})+(?!\d))/g, ",");
1089 var toggleRunMDs = document.getElementById( "toggleRunMDs" );
1090 var isRunning = false;
1091 toggleRunMDs.addEventListener( "click", function(){
1092 var trajComp = stage.getComponentsByName("unres_md").list[0].trajList[0];
1093 var player = new NGL.TrajectoryPlayer(trajComp.trajectory, {timeout: 10, mode: "once"});
1098 trajComp.signals.frameChanged.add(function(){
1099 var fnum=trajComp.trajectory.currentFrame;
1100 clipRange.value = fnum;
1101 clipRange_val.innerHTML = numberWithCommas(parseInt(clipRange.value*1));
1110 var clipRange = document.getElementById( "clipRange" );
1111 var clipRange_val = document.getElementById( "clipRange_val" );
1112 clipRange.oninput = function( e ){
1113 var trajComp = stage.getComponentsByName("unres_md").list[0].trajList[0];
1114 trajComp.setFrame(e.target.value)
1115 clipRange_val.innerHTML = numberWithCommas(parseInt(e.target.value*1));