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