django_simple/todo/templates/details.html

   1 {% extends "base.html" %}
   2
   3 {% load index %}
   4 {% load i18n lazysignup_tags %}
   5 {% block content %}
   6
   7 {% if user|is_lazy_user %}
   8 <ul class="list-group">
   9
  10 <li class="list-group-item new-task-item task-item">
  11
  12 <div class="col-md-2 form-group">
  13 <form action="/refresh_done/" method="post">
  14 {% csrf_token %}
  15 <input type="submit" class="btn" value="Refresh" name="refreshbtn">
  16 </form>
  17 </div>
  18
  19 <div class="col-md-10 form-group">
  20 <h5 style="text-align:right;float:right;">
  21 {% if not task.done %}
  22  {% if task.running > 0  %}
  23   {% if task.running == 100  %}
  24   postprocessing
  25   {% else %}
  26   running
  27   {% endif %}
  28  {% else %}
  29   waiting in the queue to start
  30  {% endif %}
  31 {% endif %}
  32 </h5>
  33 </div>
  34 </li>
  35 </ul>
  36 {% endif %}
  37
  38 <h3> Task <b>{{ task.name }}</b></h3>
  39 Created {{ task.created_date  }}
  40         <ul class="list-group">
  41
  42                         <li class="list-group-item task-item">
  43                                 <div class="col-md-4"> done ?</div>
  44                                 <div class="col-md-8">
  45                                         {% if task.done %}
  46                                                 <span class="fa fa-check-square-o"></span>
  47                                             {% if task.type == "md" or task.type == "remd" or task.type == "dock" %}
  48                                               <form action="restart/"
  49                                                 method="get"
  50                                                 style="text-align;float:right;">
  51                                                 {% csrf_token %}
  52                                                  <input type="submit"
  53                                                  class="btn btn-default"
  54                                                  value="Restart"
  55                                                  name="restartbtn">
  56                                                  </button>
  57                                               </form>
  58                                             {% endif %}
  59                                         {% else %}
  60                                           {% if task.running > 0  %}
  61                                                 <span class="fa fa-spinner
  62                                                 fa-spin"></span>
  63                                                 {{ task.running }}%
  64                                               {% if task.running == 100  %}
  65                                               postprocessing
  66                                               {% endif %}
  67                                           {% else %}
  68                                                 <span class="fa fa-square-o"></span>
  69                                           {% endif %}
  70                                         {% endif %}
  71
  72                                 </div>
  73                         </li>
  74 <div>
  75     <fieldset class="majorpoints">
  76     <legend class="majorpointslegend"
  77     style="background-color:#d3d3d3;cursor: pointer;">Show input parameters</legend>
  78     <div class="hiders" style="display:none" >
  79
  80                         <li class="list-group-item task-item">
  81                             <div class="col-md-6"> type </div>
  82                             <div class="col-md-6">{{ task.type }}</div>
  83                         </li>
  84
  85                         <li class="list-group-item task-item">
  86                             <div class="col-md-6"> pbsjob </div>
  87                             <div class="col-md-6">{{ task.pbsjob }}</div>
  88                         </li>
  89
  90
  91                         <li class="list-group-item task-item">
  92                             <div class="col-md-6"> force field </div>
  93                             <div class="col-md-6">{{ task.unres_ff }}</div>
  94                         </li>
  95
  96                         <li class="list-group-item task-item">
  97                             <div class="col-md-4"> sequence </div>
  98                             <div class="col-md-8 monospace">{{ task.md_seq}}</div>
  99                         </li>
 100
 101                         <li class="list-group-item task-item">
 102                             <div class="col-md-4"> secondary structure
 103                             restraints </div>
 104                             <div class="col-md-8 monospace">{{ task.md_2d}}</div>
 105                         </li>
 106
 107
 108                         <li class="list-group-item task-item">
 109                             <div class="col-md-6"> SSBOND </div>
 110                             <div class="col-md-6">{{ task.ssbond}}</div>
 111                         </li>
 112
 113
 114         {% if task.type == "min" %}
 115
 116
 117                         <li class="list-group-item task-item">
 118                             <div class="col-md-6"> algorithm</div>
 119                             <div class="col-md-6">{{ task.min_choice }}</div>
 120                         </li>
 121                         <li class="list-group-item task-item">
 122                             <div class="col-md-6"> overlap</div>
 123                             <div class="col-md-6">{{ task.min_overlap }}</div>
 124                         </li>
 125                         <li class="list-group-item task-item">
 126                             <div class="col-md-6"> searchsc</div>
 127                             <div class="col-md-6">{{ task.min_searchsc }}</div>
 128                         </li>
 129                         <li class="list-group-item task-item">
 130                             <div class="col-md-6"> maxmin</div>
 131                             <div class="col-md-6">{{ task.min_maxmin }}</div>
 132                         </li>
 133                         <li class="list-group-item task-item">
 134                             <div class="col-md-6"> maxfun</div>
 135                             <div class="col-md-6">{{ task.min_maxfun }}</div>
 136                         </li>
 137                         <li class="list-group-item task-item">
 138                             <div class="col-md-6"> pdbout</div>
 139                             <div class="col-md-6">{{ task.min_pdbout }}</div>
 140                         </li>
 141                         <li class="list-group-item task-item">
 142                             <div class="col-md-6"> input pdb </div>
 143                             <div class="col-md-6">{{ task.myfile1 }}</div>
 144                         </li>
 145                         <li class="list-group-item task-item">
 146                             <div class="col-md-6"> pdb code</div>
 147                             <div class="col-md-6">{{ task.pdbcode }}</div>
 148                         </li>
 149                         <li class="list-group-item task-item">
 150                             <div class="col-md-6"> unres_pdb</div>
 151                             <div class="col-md-6">{{ task.min_unres_pdb }}</div>
 152                         </li>
 153
 154         {% endif %}
 155         {% if task.type == "md" %}
 156                         <li class="list-group-item task-item">
 157                             <div class="col-md-6"> starting </div>
 158                             <div class="col-md-6">{{ task.md_start}}</div>
 159                         </li>
 160
 161                         <li class="list-group-item task-item">
 162                             <div class="col-md-6"> input pdb </div>
 163                             <div class="col-md-6">{{ task.myfile1 }}</div>
 164                         </li>
 165                         <li class="list-group-item task-item">
 166                             <div class="col-md-6"> pdb code</div>
 167                             <div class="col-md-6">{{ task.pdbcode }}</div>
 168                         </li>
 169                         <li class="list-group-item task-item">
 170                             <div class="col-md-6"> seed </div>
 171                             <div class="col-md-6">{{ task.md_seed}}</div>
 172                         </li>
 173                         <li class="list-group-item task-item">
 174                             <div class="col-md-6"> pdbref </div>
 175                             <div class="col-md-6">{{ task.md_pdbref}}</div>
 176                         </li>
 177                         <li class="list-group-item task-item">
 178                             <div class="col-md-6"> respa </div>
 179                             <div class="col-md-6">{{ task.md_respa}}</div>
 180                         </li>
 181                         <li class="list-group-item task-item">
 182                             <div class="col-md-6"> temperature </div>
 183                             <div class="col-md-6">{{ task.md_temp}}</div>
 184                         </li>
 185                         <li class="list-group-item task-item">
 186                             <div class="col-md-6"> nstep </div>
 187                             <div class="col-md-6">{{ task.md_nstep}}</div>
 188                         </li>
 189                         <li class="list-group-item task-item">
 190                             <div class="col-md-6"> total steps (with restarts) </div>
 191                             <div class="col-md-6">{{ task.md_total_steps}}</div>
 192                         </li>
 193                         <li class="list-group-item task-item">
 194                             <div class="col-md-6"> ntwe </div>
 195                             <div class="col-md-6">{{ task.md_ntwe}}</div>
 196                         </li>
 197                         <li class="list-group-item task-item">
 198                             <div class="col-md-6"> ntwx </div>
 199                             <div class="col-md-6">{{ task.md_ntwx}}</div>
 200                         </li>
 201                         <li class="list-group-item task-item">
 202                             <div class="col-md-6"> dt </div>
 203                             <div class="col-md-6">{{ task.md_dt}}</div>
 204                         </li>
 205                         <li class="list-group-item task-item">
 206                             <div class="col-md-6"> thermostat </div>
 207                             <div class="col-md-6">{{ task.md_lang}}</div>
 208                         </li>
 209
 210                         {% if task.md_lang == "berendsen" %}
 211
 212                         <li class="list-group-item task-item">
 213                             <div class="col-md-6"> tau </div>
 214                             <div class="col-md-6">{{ task.md_tau}}</div>
 215                         </li>
 216
 217                         {% else %}
 218
 219                         <li class="list-group-item task-item">
 220                             <div class="col-md-6"> scal_fric </div>
 221                             <div class="col-md-6">{{ task.md_scal_fric}}</div>
 222                         </li>
 223
 224                         {% endif %}
 225
 226                         <li class="list-group-item task-item">
 227                             <div class="col-md-6"> mdpdb </div>
 228                             <div class="col-md-6">{{ task.md_mdpdb}}</div>
 229                         </li>
 230                         <li class="list-group-item task-item">
 231                             <div class="col-md-6"> RESPA </div>
 232                             <div class="col-md-6">{{ task.md_respa}}</div>
 233                         </li>
 234
 235
 236         {% endif %}
 237
 238         {% if task.type == "remd" or task.type == "dock" %}
 239
 240                         <li class="list-group-item task-item">
 241                             <div class="col-md-6"> nrep </div>
 242                             <div class="col-md-6">{{ task.remd_nrep}}</div>
 243                         </li>
 244                         <li class="list-group-item task-item">
 245                             <div class="col-md-6"> starting </div>
 246                             <div class="col-md-6">{{ task.md_start}}</div>
 247                         </li>
 248 <!--  -->
 249                         {% if task.type == "remd" %}
 250                         <li class="list-group-item task-item">
 251                             <div class="col-md-6"> input pdb3 </div>
 252                             <div class="col-md-6">{{ task.myfile3 }}</div>
 253                         </li>
 254                         {% endif %}
 255 <!--  -->
 256
 257                         <li class="list-group-item task-item">
 258                             <div class="col-md-6"> input pdb </div>
 259                             <div class="col-md-6">{{ task.myfile1 }}</div>
 260                         </li>
 261                         <li class="list-group-item task-item">
 262                             <div class="col-md-6"> pdb code</div>
 263                             <div class="col-md-6">{{ task.pdbcode }}</div>
 264                         </li>
 265                         {% if task.type == "dock" %}
 266                         <li class="list-group-item task-item">
 267                             <div class="col-md-6"> input pdb2 </div>
 268                             <div class="col-md-6">{{ task.myfile2 }}</div>
 269                         </li>
 270                         <li class="list-group-item task-item">
 271                             <div class="col-md-6"> pdb code2</div>
 272                             <div class="col-md-6">{{ task.pdbcode2 }}</div>
 273                         </li>
 274                         <li class="list-group-item task-item">
 275                             <div class="col-md-6"> dock_peptide</div>
 276                             <div class="col-md-6">{{ task.dock_peptide }}</div>
 277                         </li>
 278
 279                         {% endif %}
 280                         <li class="list-group-item task-item">
 281                             <div class="col-md-6"> seed </div>
 282                             <div class="col-md-6">{{ task.md_seed}}</div>
 283                         </li>
 284                         <li class="list-group-item task-item">
 285                             <div class="col-md-6"> pdbref </div>
 286                             <div class="col-md-6">{{ task.md_pdbref}}</div>
 287                         </li>
 288                         {% if task.md_start == "pdbstart" %}
 289                         <li class="list-group-item task-item">
 290                             <div class="col-md-6"> preminim maxfun </div>
 291                             <div class="col-md-6">{{ task.min_maxfun }}</div>
 292                         </li>
 293                         {% endif %}
 294                         <li class="list-group-item task-item">
 295                             <div class="col-md-6"> respa </div>
 296                             <div class="col-md-6">{{ task.md_respa}}</div>
 297                         </li>
 298                         <li class="list-group-item task-item">
 299                             <div class="col-md-6"> nstep </div>
 300                             <div class="col-md-6">{{ task.md_nstep}}</div>
 301                         </li>
 302                         <li class="list-group-item task-item">
 303                             <div class="col-md-6"> total steps (with restarts) </div>
 304                             <div class="col-md-6">{{ task.md_total_steps}}</div>
 305                         </li>
 306                         <li class="list-group-item task-item">
 307                             <div class="col-md-6"> ntwe </div>
 308                             <div class="col-md-6">{{ task.md_ntwe}}</div>
 309                         </li>
 310                         <li class="list-group-item task-item">
 311                             <div class="col-md-6"> nstex </div>
 312                             <div class="col-md-6">{{ task.remd_nstex}}</div>
 313                         </li>
 314                         <li class="list-group-item task-item">
 315                             <div class="col-md-6"> ntwx </div>
 316                             <div class="col-md-6">{{ task.md_ntwx}}</div>
 317                         </li>
 318                         <li class="list-group-item task-item">
 319                             <div class="col-md-6"> dt </div>
 320                             <div class="col-md-6">{{ task.md_dt}}</div>
 321                         </li>
 322                         <li class="list-group-item task-item">
 323                             <div class="col-md-6"> thermostat </div>
 324                             <div class="col-md-6">{{ task.md_lang}}</div>
 325                         </li>
 326
 327                         {% if task.md_lang == "berendsen" %}
 328
 329                         <li class="list-group-item task-item">
 330                             <div class="col-md-6"> tau </div>
 331                             <div class="col-md-6">{{ task.md_tau}}</div>
 332                         </li>
 333
 334                         {% else %}
 335
 336                         <li class="list-group-item task-item">
 337                             <div class="col-md-6"> scal_fric </div>
 338                             <div class="col-md-6">{{ task.md_scal_fric}}</div>
 339                         </li>
 340
 341                         {% endif %}
 342
 343                         <li class="list-group-item task-item">
 344                             <div class="col-md-6"> RESPA </div>
 345                             <div class="col-md-6">{{ task.md_respa}}</div>
 346                         </li>
 347
 348                         <li class="list-group-item task-item">
 349                             <div class="col-md-6"> temperatures </div>
 350                             <div class="col-md-6">{{ task.remd_multi_t}}</div>
 351                         </li>
 352                         <li class="list-group-item task-item">
 353                             <div class="col-md-6"> multiplex </div>
 354                             <div class="col-md-6">{{ task.remd_multi_m}}</div>
 355                         </li>
 356                         <li class="list-group-item task-item">
 357                             <div class="col-md-6"> temperature for clustering</div>
 358                             <div class="col-md-6">{{ task.remd_cluter_temp}}</div>
 359                         </li>
 360                         <li class="list-group-item task-item">
 361                             <div class="col-md-6"> number of clusters</div>
 362                             <div class="col-md-6">{{ task.remd_cluster_n}}</div>
 363                         </li>
 364                         {% if task.saxs_data != "" %}
 365                         <li class="list-group-item task-item">
 366                             <div class="col-md-6"> wsaxs </div>
 367                             <div class="col-md-6">{{ task.wsaxs }}</div>
 368                         </li>
 369                         <li class="list-group-item task-item">
 370                             <div class="col-md-6"> scal_rad (saxs) </div>
 371                             <div class="col-md-6">{{ task.scal_rad }}</div>
 372                         </li>
 373                         <li class="list-group-item task-item">
 374                             <div class="col-md-6"> saxs distribution </div>
 375                             <div class="col-md-6"><pre> {{ task.saxs_data }}</pre></div>
 376                         </li>
 377                         {% endif %}
 378
 379         {% endif %}
 380
 381                         <li class="list-group-item task-item">
 382                             <div class="col-md-6"> Box X Y Z</div>
 383                             <div class="col-md-2">{{ task.boxx}}</div>
 384                             <div class="col-md-2">{{ task.boxy}}</div>
 385                             <div class="col-md-2">{{ task.boxz}}</div>
 386                         </li>
 387
 388 </div>
 389 </div>
 390         <p>
 391         <h3> Results </h3>
 392                         <li class="list-group-item task-item">
 393                             <div class="col-md-4"> Directory </div>
 394                             <div class="col-md-8">
 395                             <a href="/myfiles/list/{{task.jobdirname}}/">
 396                             {{ task.jobdirname }}
 397                             </a>
 398                             {% if task.done %}
 399                             &nbsp;
 400                             <a class="btn btn-default"
 401                             href="/{{task.id}}/all.zip">
 402                             Download as zip</a>
 403                             {% endif %}
 404                             </div>
 405                         </li>
 406
 407
 408         {% if task.done %}
 409
 410                         {% if task.type == "min" %}
 411
 412                         <li class="list-group-item task-item">
 413                             <div class="col-md-2"> Etot </div>
 414                             <div class="col-md-10">{{ task.etot }}</div>
 415                         </li>
 416 <!--
 417                         <li class="list-group-item task-item">
 418                           <div class="col-md-2"> UNRES model </div>
 419                           <div class="col-md-10">
 420                           <a
 421                            href="/myfiles/download-file/{{task.jobdirname}}/unres.pse">
 422                           <img
 423                           src="/myfiles/download-file/{{task.jobdirname}}/unres.png"
 424                           width="500"></a> </div>
 425                         </li>
 426 -->
 427                         <li class="list-group-item task-item">
 428                           <div class="col-md-2"> UNRES model NGL viewer</div>
 429                           <div class="col-md-10" id="viewport_unres"
 430                           style="width:500px;height:500px;">
 431                           </div>
 432                         </li>
 433
 434
 435 <!--
 436                         <li class="list-group-item task-item">
 437                           <div class="col-md-2"> Structure overlap </div>
 438                           <div class="col-md-10"> <img
 439                           src="/myfiles/download-file/{{task.jobdirname}}/unres_overlap.png"
 440                           width="500"> </div>
 441                         </li>
 442 -->
 443                         <li class="list-group-item task-item">
 444                           <div class="col-md-2"> Structure overlap NGL viewer</div>
 445                           <div class="col-md-10" id="viewport_min"
 446                           style="width:500px;height:500px;">
 447                           </div>
 448                         </li>
 449                         <li class="list-group-item task-item">
 450                <div class="col-md-12">
 451                <button id="toggleAllatom">Input structure on/off</button>
 452                <button id="toggleSidechains2">Side-chains on/off</button>
 453                </div>
 454                         </li>
 455                         {% endif %}
 456
 457                         <li class="list-group-item task-item">
 458                             <div class="col-md-2"> Results </div>
 459                             <div class="col-md-10">{{ task.results_text|linebreaks }}</div>
 460                         </li>
 461
 462                         {% if task.type == "md" %}
 463
 464                         <li class="list-group-item task-item">
 465                           <div class="col-md-2"> Temperature histogram </div>
 466                           <div class="col-md-10"> <img
 467                           src="/myfiles/download-file/{{task.jobdirname}}/temp_hist.png"
 468                           width="500"> </div>
 469                         </li>
 470
 471                         <li class="list-group-item task-item">
 472                           <div class="col-md-2"> Potential energy </div>
 473                           <div class="col-md-10"> <img
 474                           src="/myfiles/download-file/{{task.jobdirname}}/md_ene.png"
 475                           width="500"> </div>
 476                         </li>
 477
 478                             <li class="list-group-item task-item">
 479                             <div class="col-md-2"> Movie </div>
 480                             <div class="col-md-10">
 481
 482                             <video width="500" height="400"
 483                             preload="auto" controls="controls">
 484                             <source
 485                             src="/myfiles/download-file/{{task.jobdirname}}/md.ogv"
 486                             type="video/ogg; codecs=theora"> </source>
 487                             </video>
 488
 489                             </div>
 490                             </li>
 491
 492 {% if task.md_mdpdb %}
 493                         <li class="list-group-item task-item">
 494                           <div class="col-md-2"> Trajectory NGL viewer</div>
 495                           <div class="col-md-10" id="viewport_traj"
 496                           style="width:500px;height:500px;">
 497                           </div>
 498                         </li>
 499                         <li class="list-group-item task-item">
 500                <div class="col-md-6">
 501 <input id="clipRange" type="range" value=1 min=1 max= {% widthratio task.md_total_steps task.md_ntwx 1 %} step=1 ></input><span id="clipRange_val">1</span> frame
 502 </div>
 503 <div class="col-md-6">
 504 <button id="toggleRunMDs">run/pause MD</button>
 505 <button id="toggleSidechains1">side-chains on/off</button>
 506 </div>
 507                         </li>
 508
 509 {% endif %}
 510
 511                         <li class="list-group-item task-item">
 512                           <div class="col-md-2"> Radius of gyration based
 513                           on C<sup>α</sup> coordinates </div>
 514                           <div class="col-md-10"> <img
 515                           src="/myfiles/download-file/{{task.jobdirname}}/md_gyr.png"
 516                           width="500"> </div>
 517                         </li>
 518
 519
 520
 521                            {% if task.md_pdbref %}
 522                         <li class="list-group-item task-item">
 523                           <div class="col-md-2"> C<sup>&alpha;</sup> RMSD </div>
 524                           <div class="col-md-10"> <img
 525                           src="/myfiles/download-file/{{task.jobdirname}}/md_rms.png"
 526                           width="500"> </div>
 527                         </li>
 528
 529                         <li class="list-group-item task-item">
 530                           <div class="col-md-2"> fraction of native
 531                           side-chain concacts </div>
 532                           <div class="col-md-10"> <img
 533                           src="/myfiles/download-file/{{task.jobdirname}}/md_fracn.png"
 534                           width="500"> </div>
 535                         </li>
 536
 537                            {% endif %}
 538
 539                            {% if task.md_start == "pdbstart" %}
 540                         <li class="list-group-item task-item">
 541                           <div class="col-md-2"> fluctuations </div>
 542                           <div class="col-md-10"> <img
 543                           src="/myfiles/download-file/{{task.jobdirname}}/fluct_plot.png"
 544                           width="500"> </div>
 545                         </li>
 546 <!--
 547                         <li class="list-group-item task-item">
 548                           <div class="col-md-2"> fluctuations putty on
 549                           starting structure</div>
 550                           <div class="col-md-10">
 551                           <a
 552                           href="/myfiles/download-file/{{task.jobdirname}}/fluct.pse">
 553                           <img
 554                           src="/myfiles/download-file/{{task.jobdirname}}/fluct.png"
 555                           width="500"></a> </div>
 556                         </li>
 557 -->
 558                         <li class="list-group-item task-item">
 559                           <div class="col-md-2"> fluctuations putty on
 560                           starting structure NGL viewer</div>
 561                           <div class="col-md-10" id="viewport_putty"
 562                           style="width:500px;height:500px;">
 563                           </div>
 564                         </li>
 565
 566
 567                            {% endif %}
 568
 569
 570
 571                         {% endif %}
 572
 573                         {% if task.type == "remd" or task.type == "dock" %}
 574
 575                         <li class="list-group-item task-item">
 576                           <div class="col-md-2"> Energy histogram </div>
 577                           <div class="col-md-10"> <img
 578                           src="/myfiles/download-file/{{task.jobdirname}}/remd_ene_hist.png"
 579                           width="500"> </div>
 580                         </li>
 581
 582                         <li class="list-group-item task-item">
 583                           <div class="col-md-2"> Energy vs. temperature </div>
 584                           <div class="col-md-10"> <img
 585                           src="/myfiles/download-file/{{task.jobdirname}}/remd_Tene.png"
 586                           width="500"> </div>
 587                         </li>
 588
 589                         <li class="list-group-item task-item">
 590                           <div class="col-md-2"> Cv vs. temperature </div>
 591                           <div class="col-md-10"> <img
 592                           src="/myfiles/download-file/{{task.jobdirname}}/remd_cv.png"
 593                           width="500"> </div>
 594                         </li>
 595
 596                            {% if task.md_pdbref %}
 597
 598                         <li class="list-group-item task-item">
 599                           <div class="col-md-2"> Average C<sup>&alpha;</sup> RMSD vs. temperature </div>
 600                           <div class="col-md-10"> <img
 601                           src="/myfiles/download-file/{{task.jobdirname}}/remd_rmsd.png"
 602                           width="500"> </div>
 603                         </li>
 604
 605                         <li class="list-group-item task-item">
 606                           <div class="col-md-2"> potential energy vs.
 607                           C<sup>&alpha;</sup> RMSD</div>
 608                           <div class="col-md-10"> <img
 609                           src="/myfiles/download-file/{{task.jobdirname}}/remd_ene_rms.png"
 610                           width="500"> </div>
 611                         </li>
 612
 613                         <li class="list-group-item task-item">
 614                           <div class="col-md-2"> C<sup>&alpha;</sup> RMSD vs. step*replica
 615                           colored by bath temperature</div>
 616                           <div class="col-md-10"> <img
 617                           src="/myfiles/download-file/{{task.jobdirname}}/remd_step_rms.png"
 618                           width="500"> </div>
 619                         </li>
 620
 621
 622                            {% endif %}
 623
 624                         <li class="list-group-item task-item">
 625                           <div class="col-md-2"> exchanges (walk in T) </div>
 626                           <div class="col-md-10"> <img
 627                           src="/myfiles/download-file/{{task.jobdirname}}/remd_ex.png"
 628                           width="500"> </div>
 629                         </li>
 630
 631                            {% if task.saxs_data != "" %}
 632                         <li class="list-group-item task-item">
 633                           <div class="col-md-2"> P(r) of input SAXS data and
 634                           calculated for 5 models and the input pdb</div>
 635                           <div class="col-md-10"> <img
 636                           src="/myfiles/download-file/{{task.jobdirname}}/saxs.png"
 637                           width="500"> </div>
 638                         </li>
 639                            {% endif %}
 640
 641         <li class="list-group-item task-item">
 642         <div class="col-md-4">
 643         <button onclick="plusDivs(-1)">&#10094;</button>
 644         </div>
 645         <div class="col-md-6">
 646         select model
 647         </div>
 648         <div class="col-md-2">
 649         <button onclick="plusDivs(1)">&#10095;</button>
 650         </div>
 651         </li>
 652
 653                 {% for iii in range %}
 654
 655                 {% with istr=forloop.counter|stringformat:"s" %}
 656                 {% with MODELi="MODEL"|add:istr|add:".pdb" %}
 657                 {% with viewporti="viewport_M"|add:istr %}
 658                 {% with toggleRefi="toggleRefM"|add:istr %}
 659                 {% with toggleSidechainsi="toggleSidechainsM"|add:istr %}
 660
 661                         <div class="model">
 662                         <li class="list-group-item task-item">
 663                           <div class="col-md-2"> model {{ iii }}
 664                           {% if not task.damino %}
 665                           after conversion to allatom
 666                           {% endif %}
 667                           {{ remd_models|index:iii|linebreaks }}
 668                           NGL viewer</div>
 669                           <div class="col-md-10" id={{viewporti}}
 670                           style="width:500px;height:500px;">
 671                           </div>
 672                         </li>
 673                         <li class="list-group-item task-item">
 674                <div class="col-md-12">
 675                {% if task.md_pdbref %}
 676                <button id={{toggleRefi}}>Reference structure on/off</button>
 677                {% endif %}
 678                <button id={{toggleSidechainsi}}>Side-chains on/off</button>
 679                <a class="btn btn-default"
 680                href="/myfiles/download-file/{{task.jobdirname}}/{{MODELi}}">Download</a>
 681                </div>
 682                         </li>
 683 <!-- NMR vv -->
 684                {% if task.use_nmr %}
 685                <li class="list-group-item task-item">
 686                <div class="col-md-4">
 687                <button onclick="plusDivs(-1)">&#10094;</button>
 688                </div>
 689                <div class="col-md-6">
 690                select model
 691                </div>
 692                <div class="col-md-2">
 693                <button onclick="plusDivs(1)">&#10095;</button>
 694                </div>
 695                </li>
 696                <li class="list-group-item task-item">
 697                <div class="col-md-10">
 698
 699                {% with temper=task.remd_cluter_temp|add:"0" %}
 700                NMR contacts of best NMR fitted family representative model
 701                (clustered in {{temper}}K). Model number {{iii}}:
 702                <center><img
 703                src="/myfiles/download-file/{{task.jobdirname}}/file_wham_T{{temper}}K_000{{iii}}.png"
 704                width="500"></center> </div>
 705                </li>
 706                {% endwith %}
 707                {% endif %}
 708 <!-- NMR ^^ -->
 709                         </div>
 710                 {% endwith %}
 711                 {% endwith %}
 712                 {% endwith %}
 713                 {% endwith %}
 714                 {% endwith %}
 715                 {% endfor %}
 716
 717                         {% endif %}
 718
 719         {% endif %}
 720
 721         </ul>
 722
 723 <script src="/static/jquery.min.js"></script>
 724 <script src="https://unpkg.com/ngl"></script>
 725
 726 <script>
 727 $('.majorpointslegend').click(function(){
 728     $(this.parentNode).find('.hiders').toggle();
 729     if($(this.parentNode).find('.majorpointslegend').text()=='Show input parameters'){
 730         $(this.parentNode).find('.majorpointslegend').text('Hide input parameters');
 731     }else{
 732         $(this.parentNode).find('.majorpointslegend').text('Show input parameters');
 733     }
 734 });
 735 </script>
 736
 737 {% if task.type == "remd" or task.type == "dock" %}
 738 <script>
 739 function display_model(num){
 740
 741  numstr=num.toString();
 742 {% if task.md_pdbref %}
 743   var stage = new NGL.Stage("viewport_M"+numstr);
 744   stage.setParameters( { backgroundColor: "white",fogFar: 60, fogNear: 45 } );
 745   Promise.all([
 746       stage.loadFile( "/myfiles/download-file/{{task.jobdirname}}/plik1.pdb" ,{defaultRepresentation: false}) .then( function( o ){
 747         o.addRepresentation( "cartoon",{ name:"ref", color:"grey"
 748         })
 749         o.addRepresentation( "line", {name:"refsc",visible: false,
 750          sele:"not hydrogen and sidechainAttached"
 751         })
 752         return o
 753       }),
 754       stage.loadFile(
 755       "/myfiles/download-file/{{task.jobdirname}}/MODEL"+numstr+".pdb",{defaultRepresentation: false}) .then( function( o ){
 756  {% if task.damino %}
 757         o.addRepresentation( "licorice",{ name: "unres", color:
 758                "residueindex",colorScale:["blue","cyan", "green",
 759                "yellow","orange", "red"], sele:".CA"
 760                        })
 761         o.addRepresentation( "licorice",{ name: "unressc", visible: false, color:
 762        "residueindex",colorScale:["blue","cyan", "green", "yellow","orange", "red"]
 763         , sele:"*" })
 764  {% else %}
 765         o.addRepresentation( "cartoon",{ name: "unres", color:
 766                "residueindex",colorScale:["blue","cyan", "green",
 767                "yellow","orange", "red"]
 768                        })
 769         o.addRepresentation( "line",{ name: "unressc", visible: false, color:
 770        "residueindex",colorScale:["blue","cyan", "green", "yellow","orange", "red"]
 771         , sele:"not hydrogen and sidechainAttached" })
 772  {% endif %}
 773         return o
 774       })
 775   ]).then(function (ol1) {
 776    ol1[ 1 ].superpose(ol1[ 0 ], false, ".CA")
 777    ol1[ 0 ].autoView()
 778   })
 779             var ref=true;
 780             var side=false;
 781             var toggleAll = document.getElementById( "toggleRefM"+numstr );
 782             toggleAll.addEventListener( "click", function(){
 783                         ref=! ref;
 784                         stage.getRepresentationsByName(
 785                                 "ref" ).list.forEach( function( repre ){
 786                                 repre.setVisibility( !repre.visible );
 787                         } );
 788                 if (side) {
 789                         stage.getRepresentationsByName(
 790                                 "refsc" ).list.forEach( function( repre ){
 791                                 repre.setVisibility( !repre.visible );
 792                         } );
 793                 }
 794
 795             } );
 796      var toggleSidechains =document.getElementById("toggleSidechainsM"+numstr );
 797      toggleSidechains.addEventListener( "click", function(){
 798              side=!side;
 799              if (ref) {
 800                  stage.getRepresentationsByName(
 801                         "refsc" ).list.forEach( function( repre ){
 802                         repre.setVisibility( !repre.visible );
 803              } );
 804       }
 805       stage.getRepresentationsByName("unressc").list.forEach( function( repre ){
 806                         repre.setVisibility( !repre.visible );
 807         } );
 808
 809       } );
 810 {% else %}
 811   var stage = new NGL.Stage("viewport_M"+numstr);
 812   stage.setParameters( { backgroundColor: "white",fogFar: 60, fogNear: 45 } );
 813   stage.loadFile( "/myfiles/download-file/{{task.jobdirname}}/MODEL"+numstr+".pdb",{defaultRepresentation: false}) .then( function( o ){
 814  {% if task.damino %}
 815         o.addRepresentation( "licorice",{ name: "unres", color:
 816                "residueindex",colorScale:["blue","cyan", "green",
 817                "yellow","orange", "red"],sele:".CA"
 818                        });
 819         o.addRepresentation( "licorice",{ name: "unressc", visible: false, color:
 820        "residueindex",colorScale:["blue","cyan", "green", "yellow","orange", "red"]
 821         , sele:"*" });
 822  {% else %}
 823         o.addRepresentation( "cartoon",{ name: "unres", color:
 824                "residueindex",colorScale:["blue","cyan", "green",
 825                "yellow","orange", "red"]
 826                        });
 827         o.addRepresentation( "line",{ name: "unressc", visible: false, color:
 828        "residueindex",colorScale:["blue","cyan", "green", "yellow","orange", "red"]
 829         , sele:"not hydrogen and sidechainAttached" });
 830  {% endif %}
 831         o.autoView();
 832   })
 833      var toggleSidechains =document.getElementById("toggleSidechainsM"+numstr );
 834      toggleSidechains.addEventListener( "click", function(){
 835       stage.getRepresentationsByName("unressc").list.forEach( function( repre ){
 836                         repre.setVisibility( !repre.visible );
 837         } );
 838
 839       } );
 840
 841 {% endif %}
 842 }
 843
 844
 845 window.addEventListener("resize",
 846 function (event) {
 847       stage.handleResize();
 848 },false);
 849
 850
 851 display_model(1)
 852
 853
 854 var slideIndex = 1;
 855 var y = document.getElementsByClassName("model");
 856 var lista=[];
 857 var ii;
 858 for (ii = 0; ii < y.length; ii++) {
 859  lista.push(0)
 860 }
 861 lista[0]=1;
 862 showDivs(slideIndex);
 863
 864 function plusDivs(n) {
 865   showDivs(slideIndex += n);
 866 }
 867
 868 function showDivs(n) {
 869   var i;
 870   var x = document.getElementsByClassName("model");
 871   if (n > x.length) {slideIndex = 1}
 872   if (n < 1) {slideIndex = x.length}
 873   for (i = 0; i < x.length; i++) {
 874      x[i].style.display = "none";
 875   }
 876   x[slideIndex-1].style.display = "block";
 877
 878   if (lista[slideIndex-1] == 0) {
 879     display_model(slideIndex)
 880   }
 881
 882   if (lista[slideIndex-1] == 0) {lista[slideIndex-1]=1}
 883 }
 884 </script>
 885 {% endif %}
 886
 887 {% if not task.done %}
 888 <script>
 889 function worker() {
 890   $.ajax({
 891     data:{csrfmiddlewaretoken: '{{ csrf_token }}'},
 892     url: "/refresh_done/",
 893     type:"post",
 894     success: function(data) {
 895       document.location.reload();
 896     },
 897     complete: function() {
 898       // Schedule the next request when the current one's complete
 899       setTimeout(worker, 30000);
 900     }
 901   });
 902 };
 903 $(document).ready(function() {
 904   // run the first time; all subsequent calls will take care of themselves
 905   setTimeout(worker, 30000);
 906 });
 907 </script>
 908 {% endif %}
 909
 910 {% if task.type == "min" %}
 911 <script>
 912 window.addEventListener("resize",
 913      function (event) {
 914      stage.handleResize();
 915      },false);
 916
 917 var stage_unres = new NGL.Stage("viewport_unres");
 918 stage_unres.setParameters( { backgroundColor: "white" } );
 919 /**
 920 [color_Red, color_Green, color_Blue, ellipsoid_width, ellipsoid_length ]
 921 */
 922 var resdb = {   'CYS': [1.000, 1.000, 0.000, 1.33741, 2.96868],
 923                 'MET': [0.000, 1.000, 0.000, 1.36694, 3.08863],
 924                 'PHE': [0.000, 0.392, 0.000, 1.48323, 3.04238],
 925                 'ILE': [0.000, 1.000, 0.000, 1.44098, 3.17389],
 926                 'LEU': [0.000, 1.000, 0.000, 1.51054, 2.52078],
 927                 'VAL': [0.000, 1.000, 0.000, 1.42072, 2.68924],
 928                 'TRP': [0.000, 0.392, 0.000, 1.23867, 3.47403],
 929                 'TYR': [0.596, 0.984, 0.596, 1.23060, 3.35434],
 930                 'ALA': [0.000, 1.000, 0.000, 1.23266, 1.72686],
 931                 'GLY': [1.000, 1.000, 1.000, 1.24626, 1.11383],
 932                 'THR': [1.000, 0.000, 1.000, 1.28674, 2.59210],
 933                 'SER': [1.000, 0.000, 1.000, 1.22820, 1.68800],
 934                 'GLN': [1.000, 0.000, 1.000, 1.24239, 2.22201],
 935                 'ASN': [1.000, 0.000, 1.000, 1.24447, 2.24946],
 936                 'GLU': [1.000, 0.000, 0.000, 1.25448, 2.05551],
 937                 'ASP': [1.000, 0.000, 0.000, 1.25417, 1.77556],
 938                 'HIS': [1.000, 0.000, 1.000, 1.21103, 3.02627],
 939                 'ARG': [0.000, 0.000, 1.000, 1.13573, 3.25143],
 940                 'LYS': [0.000, 0.000, 1.000, 1.22604, 4.50054],
 941                 'PRO': [0.000, 1.000, 1.000, 1.35131, 2.20525]
 942                         };
 943 stage_unres.loadFile("/myfiles/download-file/{{task.jobdirname}}/file_GB000.pdb", {defaultRepresentation: false}).then
 944        (function ( o ){
 945        var shape = new NGL.Shape("shape")
 946        var chain = ""
 947        o.addRepresentation("licorice");
 948        o.structure.eachAtom(function(atom){
 949          if (atom.atomname == "CA" && atom.chainname == chain) {
 950           px=CAx+(atom.x-CAx)/2;
 951           py=CAy+(atom.y-CAy)/2;
 952           pz=CAz+(atom.z-CAz)/2;
 953           shape.addSphere([px,py,pz],[0.643, 0.933, 0.960],0.6,"p");
 954          }
 955          if (atom.atomname == "CA") {
 956          chain= atom.chainname
 957          CAx= atom.x;
 958          CAy= atom.y
 959          CAz= atom.z
 960          }
 961          if (atom.atomname == "CB") {
 962           mx = (atom.x-CAx);
 963           my = (atom.y-CAy);
 964           mz = (atom.z-CAz);
 965           norm=Math.sqrt(mx*mx+my*my+mz*mz);
 966           res=atom.resname;
 967           var longaxis=resdb[res][4]
 968           var shortaxis=resdb[res][3]
 969           mx = mx /norm*longaxis;
 970           my = my /norm*longaxis;
 971           mz = mz /norm*longaxis;
 972           resn=res+atom.resno
 973           shape.addEllipsoid([ atom.x, atom.y, atom.z ],
 974               [ resdb[res][0], resdb[res][1], resdb[res][2]],
 975               shortaxis, [ mx, my, mz ], [ 0, shortaxis, 0 ],resn);
 976          }
 977        });
 978        var shapeComp = stage_unres.addComponentFromObject(shape)
 979        shapeComp.addRepresentation("buffer")
 980        o.autoView();
 981 });
 982
 983
 984
 985 var stage = new NGL.Stage("viewport_min");
 986 stage.setParameters( { backgroundColor: "white" } );
 987 Promise.all([
 988   stage.loadFile( "/myfiles/download-file/{{task.jobdirname}}/file_GB000.pdb" ,{defaultRepresentation: false}) .then( function( o ){
 989      o.addRepresentation( "backbone",{ color:
 990        "residueindex",colorScale:["blue","cyan", "green", "yellow","orange", "red"]
 991      })
 992      o.addRepresentation( "licorice",{ color:
 993        "residueindex",colorScale:["blue","cyan", "green", "yellow","orange","red"]
 994      })
 995      return o
 996   }),
 997
 998   stage.loadFile("/myfiles/download-file/{{task.jobdirname}}/plik.pdb",{defaultRepresentation: false}) .then( function( o ){
 999      o.addRepresentation( "backbone",{ name: "allatom", color:
1000        "residueindex",colorScale:["blue","cyan", "green","yellow","orange", "red"]
1001      })
1002      o.addRepresentation( "line",{ name: "allatomsc", color:
1003        "residueindex",colorScale:["blue","cyan", "green", "yellow","orange", "red"]
1004        ,sele:"not hydrogen and sidechainAttached"
1005      })
1006      return o
1007   })
1008 ]).then(function (ol) {
1009    ol[ 0 ].superpose(ol[ 1 ], false, ".CA")
1010    ol[ 0 ].autoView()
1011 })
1012
1013 var allatom=true;
1014 var side=true;
1015 var toggleAll = document.getElementById( "toggleAllatom" );
1016 toggleAll.addEventListener( "click", function(){
1017                         allatom=! allatom;
1018                         stage.getRepresentationsByName(
1019                                 "allatom" ).list.forEach( function( repre ){
1020                                 repre.setVisibility( !repre.visible );
1021                         } );
1022             if (side) {
1023                         stage.getRepresentationsByName(
1024                                 "allatomsc" ).list.forEach( function( repre ){
1025                                 repre.setVisibility( !repre.visible );
1026                         } );
1027             }
1028 } );
1029 var toggleSidechains = document.getElementById("toggleSidechains2" );
1030 toggleSidechains.addEventListener( "click", function(){
1031           side=!side;
1032           if (allatom) {
1033                 stage.getRepresentationsByName(
1034                         "allatomsc" ).list.forEach( function( repre ){
1035                                 repre.setVisibility( !repre.visible );
1036                 } );
1037
1038           }
1039           stage.getRepresentationsByName("licorice").list.forEach( function( repre ){
1040                 repre.setVisibility( !repre.visible );
1041           } );
1042
1043 } );
1044 </script>
1045 {% endif %}
1046
1047 {% if task.type == "md" and task.md_start == "pdbstart" %}
1048 <script>
1049 window.addEventListener("resize",
1050      function (event) {
1051      stage.handleResize();
1052      },false);
1053
1054 var stage = new NGL.Stage("viewport_putty");
1055 stage.setParameters( { backgroundColor: "white" } );
1056
1057 var tooltip = document.createElement("div")
1058 Object.assign(tooltip.style, {
1059   display: "none",
1060   position: "fixed",
1061   zIndex: 10,
1062   pointerEvents: "none",
1063   backgroundColor: "rgba( 0, 0, 0, 0.6 )",
1064   color: "lightgrey",
1065   padding: "8px",
1066   fontFamily: "sans-serif"
1067 })
1068 document.body.appendChild(tooltip)
1069
1070 stage.loadFile("/myfiles/download-file/{{task.jobdirname}}/plik_bf.pdb", {defaultRepresentation: false}).then
1071        (function ( o ){
1072        o.addRepresentation("tube",{ color: "bfactor" , scale: 0.25,
1073        sele: "backbone",
1074        radius:"bfactor",
1075        colorScale:["blue","cyan", "green", "yellow","orange", "red"] });
1076        o.addRepresentation("licorice",{sele:"sidechainAttached and CYS and not hydrogen"});
1077        o.autoView();
1078 })
1079
1080 // remove default hoverPick mouse action
1081 stage.mouseControls.remove("hoverPick")
1082
1083 stage.signals.hovered.add(function (pickingProxy) {
1084   if (pickingProxy && (pickingProxy.atom || pickingProxy.bond)) {
1085     var atom = pickingProxy.atom || pickingProxy.closestBondAtom
1086     var mp = pickingProxy.mouse.position
1087     var bf= atom.bfactor.toFixed(2)
1088     tooltip.innerText = atom.qualifiedName()+" Fluctuation="+ bf
1089     tooltip.style.bottom = window.innerHeight - mp.y + 3 + "px"
1090     tooltip.style.left = mp.x + 3 + "px"
1091     tooltip.style.display = "block"
1092   } else {
1093     tooltip.style.display = "none"
1094   }
1095 })
1096 </script>
1097 {% endif %}
1098
1099 {% if task.type == "md" and task.md_mdpdb %}
1100 <script>
1101 window.addEventListener("resize",
1102      function (event) {
1103      stage.handleResize();
1104      },false);
1105
1106       var stage = new NGL.Stage("viewport_traj");
1107       stage.setParameters( { backgroundColor: "white" } );
1108       stage.setParameters( { cameraType: "orthographic" } );
1109       var traj;
1110       var player;
1111       stage.loadFile( "/myfiles/download-file/{{task.jobdirname}}/file_MD000.pdb", {
1112        asTrajectory: true } ) .then( function( o ){
1113         o.setName ("unres_md");
1114         o.addRepresentation( "backbone",{ color:
1115        "residueindex",colorScale:["blue","cyan", "green", "yellow","orange", "red"]
1116         });
1117         o.addRepresentation( "licorice",{ color:
1118        "residueindex",colorScale:["blue","cyan", "green", "yellow","orange", "red"]
1119         });
1120         o.setPosition([0, 0, 100]);
1121         o.autoView();
1122         o.addTrajectory();
1123       });
1124
1125             var toggleSidechains = document.getElementById( "toggleSidechains1" );
1126             toggleSidechains.addEventListener( "click", function(){
1127                                                         stage.getRepresentationsByName( "licorice" ).list.forEach( function( repre ){
1128                                                                         repre.setVisibility( !repre.visible );
1129                                                         } );
1130             } );
1131
1132
1133       function numberWithCommas(x) {
1134                 return x.toString().replace(/\B(?=(\d{3})+(?!\d))/g, ",");
1135       }
1136       var toggleRunMDs = document.getElementById( "toggleRunMDs" );
1137       var isRunning = false;
1138       toggleRunMDs.addEventListener( "click", function(){
1139          var trajComp = stage.getComponentsByName("unres_md").list[0].trajList[0];
1140          var player = new NGL.TrajectoryPlayer(trajComp.trajectory, {timeout: 10, mode: "once"});
1141                                 if( !isRunning ){
1142                                         player.play();
1143                                         isRunning = true;
1144
1145                     trajComp.signals.frameChanged.add(function(){
1146                       var fnum=trajComp.trajectory.currentFrame+1;
1147                       clipRange.value = fnum;
1148                       clipRange_val.innerHTML = numberWithCommas(parseInt(clipRange.value*1));
1149                     });
1150
1151                                 }else{
1152                                         player.play();
1153                                         player.pause();
1154                                         isRunning = false;
1155                                 }
1156       } );
1157       var clipRange = document.getElementById( "clipRange" );
1158       var clipRange_val = document.getElementById( "clipRange_val" );
1159       clipRange.oninput = function( e ){
1160                 var trajComp = stage.getComponentsByName("unres_md").list[0].trajList[0];
1161                 trajComp.setFrame(e.target.value-1)
1162                 clipRange_val.innerHTML = numberWithCommas(parseInt(e.target.value*1));
1163       };
1164
1165 </script>
1166 {% endif %}
1167
1168
1169 {% endblock %}