{% extends "base.html" %}
+{% load index %}
{% load i18n lazysignup_tags %}
{% block content %}
<li class="list-group-item new-task-item task-item">
-<div class="col-xs-3 form-group">
+<div class="col-md-2 form-group">
<form action="/refresh_done1/{{task.id}}/" method="post">
{% csrf_token %}
<input type="submit" class="btn" value="Refresh" name="refreshbtn">
</form>
</div>
-<div class="col-xs-10 form-group">
+<div class="col-md-10 form-group">
<h5 style="text-align:right;float:right;">
{% if not task.done %}
{% if task.running > 0 %}
</li>
</ul>
-<h3> All parameters for task <b>{{ task.name }}</b></h3>
+<h3> Task <b>{{ task.name }}</b></h3>
Created {{ task.created_date }}
<ul class="list-group">
<li class="list-group-item task-item">
- <div class="col-xs-10"> done ?</div>
- <div class="col-xs-10">
+ <div class="col-md-4"> done ?</div>
+ <div class="col-md-8">
{% if task.done %}
<span class="fa fa-check-square-o"></span>
+ {% if task.type == "md" or task.type == "remd" or task.type == "dock" %}
+ <form action="restart/"
+ method="get"
+ style="text-align;float:right;">
+ {% csrf_token %}
+ <input type="submit"
+ class="btn btn-default"
+ value="Restart"
+ name="restartbtn">
+ </button>
+ </form>
+ {% endif %}
{% else %}
{% if task.running > 0 %}
<span class="fa fa-spinner
</div>
</li>
+<div>
+ <fieldset class="majorpoints">
+ <legend class="majorpointslegend"
+ style="background-color:#d3d3d3;cursor: pointer;">Show input parameters</legend>
+ <div class="hiders" style="display:none" >
+
<li class="list-group-item task-item">
- <div class="col-xs-10"> type </div>
- <div class="col-xs-10">{{ task.type }}</div>
+ <div class="col-md-6"> type </div>
+ <div class="col-md-6">{{ task.type }}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> force field </div>
- <div class="col-xs-10">{{ task.unres_ff }}</div>
+ <div class="col-md-6"> force field </div>
+ <div class="col-md-6">{{ task.unres_ff }}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> sequence </div>
- <div class="col-xs-10">{{ task.md_seq}}</div>
+ <div class="col-md-4"> sequence </div>
+ <div class="col-md-8 monospace">{{ task.md_seq}}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> SSBOND </div>
- <div class="col-xs-10">{{ task.ssbond}}</div>
+ <div class="col-md-4"> secondary structure
+ restraints </div>
+ <div class="col-md-8 monospace">{{ task.md_2d}}</div>
+ </li>
+
+
+ <li class="list-group-item task-item">
+ <div class="col-md-6"> SSBOND </div>
+ <div class="col-md-6">{{ task.ssbond}}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> algorithm</div>
- <div class="col-xs-10">{{ task.min_choice }}</div>
+ <div class="col-md-6"> algorithm</div>
+ <div class="col-md-6">{{ task.min_choice }}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> overlap</div>
- <div class="col-xs-10">{{ task.min_overlap }}</div>
+ <div class="col-md-6"> overlap</div>
+ <div class="col-md-6">{{ task.min_overlap }}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> searchsc</div>
- <div class="col-xs-10">{{ task.min_searchsc }}</div>
+ <div class="col-md-6"> searchsc</div>
+ <div class="col-md-6">{{ task.min_searchsc }}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> maxmin</div>
- <div class="col-xs-10">{{ task.min_maxmin }}</div>
+ <div class="col-md-6"> maxmin</div>
+ <div class="col-md-6">{{ task.min_maxmin }}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> maxfun</div>
- <div class="col-xs-10">{{ task.min_maxfun }}</div>
+ <div class="col-md-6"> maxfun</div>
+ <div class="col-md-6">{{ task.min_maxfun }}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> pdbout</div>
- <div class="col-xs-10">{{ task.min_pdbout }}</div>
+ <div class="col-md-6"> pdbout</div>
+ <div class="col-md-6">{{ task.min_pdbout }}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> input pdb </div>
- <div class="col-xs-10">{{ task.myfile1 }}</div>
+ <div class="col-md-6"> input pdb </div>
+ <div class="col-md-6">{{ task.myfile1 }}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> pdb code</div>
- <div class="col-xs-10">{{ task.pdbcode }}</div>
+ <div class="col-md-6"> pdb code</div>
+ <div class="col-md-6">{{ task.pdbcode }}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> unres_pdb</div>
- <div class="col-xs-10">{{ task.min_unres_pdb }}</div>
+ <div class="col-md-6"> unres_pdb</div>
+ <div class="col-md-6">{{ task.min_unres_pdb }}</div>
</li>
{% endif %}
{% if task.type == "md" %}
<li class="list-group-item task-item">
- <div class="col-xs-10"> starting </div>
- <div class="col-xs-10">{{ task.md_start}}</div>
+ <div class="col-md-6"> starting </div>
+ <div class="col-md-6">{{ task.md_start}}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> input pdb </div>
- <div class="col-xs-10">{{ task.myfile1 }}</div>
+ <div class="col-md-6"> input pdb </div>
+ <div class="col-md-6">{{ task.myfile1 }}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> pdb code</div>
- <div class="col-xs-10">{{ task.pdbcode }}</div>
+ <div class="col-md-6"> pdb code</div>
+ <div class="col-md-6">{{ task.pdbcode }}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> seed </div>
- <div class="col-xs-10">{{ task.md_seed}}</div>
+ <div class="col-md-6"> seed </div>
+ <div class="col-md-6">{{ task.md_seed}}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> pdbref </div>
- <div class="col-xs-10">{{ task.md_pdbref}}</div>
+ <div class="col-md-6"> pdbref </div>
+ <div class="col-md-6">{{ task.md_pdbref}}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> respa </div>
- <div class="col-xs-10">{{ task.md_respa}}</div>
+ <div class="col-md-6"> respa </div>
+ <div class="col-md-6">{{ task.md_respa}}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> temperature </div>
- <div class="col-xs-10">{{ task.md_temp}}</div>
+ <div class="col-md-6"> temperature </div>
+ <div class="col-md-6">{{ task.md_temp}}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> nstep </div>
- <div class="col-xs-10">{{ task.md_nstep}}</div>
+ <div class="col-md-6"> nstep </div>
+ <div class="col-md-6">{{ task.md_nstep}}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> ntwe </div>
- <div class="col-xs-10">{{ task.md_ntwe}}</div>
+ <div class="col-md-6"> total steps (with restarts) </div>
+ <div class="col-md-6">{{ task.md_total_steps}}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> ntwx </div>
- <div class="col-xs-10">{{ task.md_ntwx}}</div>
+ <div class="col-md-6"> ntwe </div>
+ <div class="col-md-6">{{ task.md_ntwe}}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> dt </div>
- <div class="col-xs-10">{{ task.md_dt}}</div>
+ <div class="col-md-6"> ntwx </div>
+ <div class="col-md-6">{{ task.md_ntwx}}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> thermostat </div>
- <div class="col-xs-10">{{ task.md_lang}}</div>
+ <div class="col-md-6"> dt </div>
+ <div class="col-md-6">{{ task.md_dt}}</div>
+ </li>
+ <li class="list-group-item task-item">
+ <div class="col-md-6"> thermostat </div>
+ <div class="col-md-6">{{ task.md_lang}}</div>
</li>
{% if task.md_lang == "berendsen" %}
<li class="list-group-item task-item">
- <div class="col-xs-10"> tau </div>
- <div class="col-xs-10">{{ task.md_tau}}</div>
+ <div class="col-md-6"> tau </div>
+ <div class="col-md-6">{{ task.md_tau}}</div>
</li>
{% else %}
<li class="list-group-item task-item">
- <div class="col-xs-10"> scal_fric </div>
- <div class="col-xs-10">{{ task.md_scal_fric}}</div>
+ <div class="col-md-6"> scal_fric </div>
+ <div class="col-md-6">{{ task.md_scal_fric}}</div>
</li>
{% endif %}
<li class="list-group-item task-item">
- <div class="col-xs-10"> mdpdb </div>
- <div class="col-xs-10">{{ task.md_mdpdb}}</div>
+ <div class="col-md-6"> mdpdb </div>
+ <div class="col-md-6">{{ task.md_mdpdb}}</div>
+ </li>
+ <li class="list-group-item task-item">
+ <div class="col-md-6"> RESPA </div>
+ <div class="col-md-6">{{ task.md_respa}}</div>
</li>
+
+
{% endif %}
- {% if task.type == "remd" %}
+ {% if task.type == "remd" or task.type == "dock" %}
<li class="list-group-item task-item">
- <div class="col-xs-10"> nrep </div>
- <div class="col-xs-10">{{ task.remd_nrep}}</div>
+ <div class="col-md-6"> nrep </div>
+ <div class="col-md-6">{{ task.remd_nrep}}</div>
+ </li>
+ <li class="list-group-item task-item">
+ <div class="col-md-6"> starting </div>
+ <div class="col-md-6">{{ task.md_start}}</div>
+ </li>
+
+ <li class="list-group-item task-item">
+ <div class="col-md-6"> input pdb </div>
+ <div class="col-md-6">{{ task.myfile1 }}</div>
+ </li>
+ <li class="list-group-item task-item">
+ <div class="col-md-6"> pdb code</div>
+ <div class="col-md-6">{{ task.pdbcode }}</div>
+ </li>
+ {% if task.type == "dock" %}
+ <li class="list-group-item task-item">
+ <div class="col-md-6"> input pdb2 </div>
+ <div class="col-md-6">{{ task.myfile2 }}</div>
+ </li>
+ <li class="list-group-item task-item">
+ <div class="col-md-6"> pdb code2</div>
+ <div class="col-md-6">{{ task.pdbcode2 }}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> starting </div>
- <div class="col-xs-10">{{ task.md_start}}</div>
+ <div class="col-md-6"> dock_peptide</div>
+ <div class="col-md-6">{{ task.dock_peptide }}</div>
</li>
+ {% endif %}
<li class="list-group-item task-item">
- <div class="col-xs-10"> input pdb </div>
- <div class="col-xs-10">{{ task.myfile1 }}</div>
+ <div class="col-md-6"> seed </div>
+ <div class="col-md-6">{{ task.md_seed}}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> pdb code</div>
- <div class="col-xs-10">{{ task.pdbcode }}</div>
+ <div class="col-md-6"> pdbref </div>
+ <div class="col-md-6">{{ task.md_pdbref}}</div>
</li>
+ {% if task.md_start == "pdbstart" %}
<li class="list-group-item task-item">
- <div class="col-xs-10"> seed </div>
- <div class="col-xs-10">{{ task.md_seed}}</div>
+ <div class="col-md-6"> preminim maxfun </div>
+ <div class="col-md-6">{{ task.min_maxfun }}</div>
</li>
+ {% endif %}
<li class="list-group-item task-item">
- <div class="col-xs-10"> pdbref </div>
- <div class="col-xs-10">{{ task.md_pdbref}}</div>
+ <div class="col-md-6"> respa </div>
+ <div class="col-md-6">{{ task.md_respa}}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> respa </div>
- <div class="col-xs-10">{{ task.md_respa}}</div>
+ <div class="col-md-6"> nstep </div>
+ <div class="col-md-6">{{ task.md_nstep}}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> nstep </div>
- <div class="col-xs-10">{{ task.md_nstep}}</div>
+ <div class="col-md-6"> total steps (with restarts) </div>
+ <div class="col-md-6">{{ task.md_total_steps}}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> ntwe </div>
- <div class="col-xs-10">{{ task.md_ntwe}}</div>
+ <div class="col-md-6"> ntwe </div>
+ <div class="col-md-6">{{ task.md_ntwe}}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> nstex </div>
- <div class="col-xs-10">{{ task.remd_nstex}}</div>
+ <div class="col-md-6"> nstex </div>
+ <div class="col-md-6">{{ task.remd_nstex}}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> ntwx </div>
- <div class="col-xs-10">{{ task.md_ntwx}}</div>
+ <div class="col-md-6"> ntwx </div>
+ <div class="col-md-6">{{ task.md_ntwx}}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> dt </div>
- <div class="col-xs-10">{{ task.md_dt}}</div>
+ <div class="col-md-6"> dt </div>
+ <div class="col-md-6">{{ task.md_dt}}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> thermostat </div>
- <div class="col-xs-10">{{ task.md_lang}}</div>
+ <div class="col-md-6"> thermostat </div>
+ <div class="col-md-6">{{ task.md_lang}}</div>
</li>
{% if task.md_lang == "berendsen" %}
<li class="list-group-item task-item">
- <div class="col-xs-10"> tau </div>
- <div class="col-xs-10">{{ task.md_tau}}</div>
+ <div class="col-md-6"> tau </div>
+ <div class="col-md-6">{{ task.md_tau}}</div>
</li>
{% else %}
<li class="list-group-item task-item">
- <div class="col-xs-10"> scal_fric </div>
- <div class="col-xs-10">{{ task.md_scal_fric}}</div>
+ <div class="col-md-6"> scal_fric </div>
+ <div class="col-md-6">{{ task.md_scal_fric}}</div>
</li>
{% endif %}
+
+ <li class="list-group-item task-item">
+ <div class="col-md-6"> RESPA </div>
+ <div class="col-md-6">{{ task.md_respa}}</div>
+ </li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> temperatures </div>
- <div class="col-xs-10">{{ task.remd_multi_t}}</div>
+ <div class="col-md-6"> temperatures </div>
+ <div class="col-md-6">{{ task.remd_multi_t}}</div>
+ </li>
+ <li class="list-group-item task-item">
+ <div class="col-md-6"> multiplex </div>
+ <div class="col-md-6">{{ task.remd_multi_m}}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> multiplex </div>
- <div class="col-xs-10">{{ task.remd_multi_m}}</div>
+ <div class="col-md-6"> temperature for clustering</div>
+ <div class="col-md-6">{{ task.remd_cluter_temp}}</div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> temperature for clustering</div>
- <div class="col-xs-10">{{ task.remd_cluter_temp}}</div>
+ <div class="col-md-6"> number of clusters</div>
+ <div class="col-md-6">{{ task.remd_cluster_n}}</div>
</li>
+ {% if task.saxs_data != "" %}
+ <li class="list-group-item task-item">
+ <div class="col-md-6"> wsaxs </div>
+ <div class="col-md-6">{{ task.wsaxs }}</div>
+ </li>
+ <li class="list-group-item task-item">
+ <div class="col-md-6"> scal_rad (saxs) </div>
+ <div class="col-md-6">{{ task.scal_rad }}</div>
+ </li>
+ <li class="list-group-item task-item">
+ <div class="col-md-6"> saxs distribution </div>
+ <div class="col-md-6"><pre> {{ task.saxs_data }}</pre></div>
+ </li>
+ {% endif %}
{% endif %}
<li class="list-group-item task-item">
- <div class="col-xs-10"> Box X Y Z</div>
- <div class="col-xs-3">{{ task.boxx}}</div>
- <div class="col-xs-3">{{ task.boxy}}</div>
- <div class="col-xs-3">{{ task.boxz}}</div>
+ <div class="col-md-6"> Box X Y Z</div>
+ <div class="col-md-2">{{ task.boxx}}</div>
+ <div class="col-md-2">{{ task.boxy}}</div>
+ <div class="col-md-2">{{ task.boxz}}</div>
</li>
-
+</div>
+</div>
<p>
<h3> Results </h3>
<li class="list-group-item task-item">
- <div class="col-xs-10"> Directory </div>
- <div class="col-xs-10">
+ <div class="col-md-4"> Directory </div>
+ <div class="col-md-8">
<a href="/myfiles/list/{{task.jobdirname}}/">
{{ task.jobdirname }}
</a>
+ {% if task.done %}
+
+ <a class="btn btn-default"
+ href="/{{task.id}}/all.zip">
+ Download as zip</a>
+ {% endif %}
</div>
</li>
{% if task.type == "min" %}
<li class="list-group-item task-item">
- <div class="col-xs-10"> Etot </div>
- <div class="col-xs-10">{{ task.etot }}</div>
+ <div class="col-md-2"> Etot </div>
+ <div class="col-md-10">{{ task.etot }}</div>
</li>
-
+<!--
<li class="list-group-item task-item">
- <div class="col-xs-10"> UNRES model </div>
- <div class="col-xs-10">
+ <div class="col-md-2"> UNRES model </div>
+ <div class="col-md-10">
<a
href="/myfiles/download-file/{{task.jobdirname}}/unres.pse">
<img
src="/myfiles/download-file/{{task.jobdirname}}/unres.png"
width="500"></a> </div>
</li>
+-->
+ <li class="list-group-item task-item">
+ <div class="col-md-2"> UNRES model NGL viewer</div>
+ <div class="col-md-10" id="viewport_unres"
+ style="width:500px;height:500px;">
+ </div>
+ </li>
+<!--
<li class="list-group-item task-item">
- <div class="col-xs-10"> Structure overlap </div>
- <div class="col-xs-10"> <img
+ <div class="col-md-2"> Structure overlap </div>
+ <div class="col-md-10"> <img
src="/myfiles/download-file/{{task.jobdirname}}/unres_overlap.png"
width="500"> </div>
</li>
-
-
+-->
+ <li class="list-group-item task-item">
+ <div class="col-md-2"> Structure overlap NGL viewer</div>
+ <div class="col-md-10" id="viewport_min"
+ style="width:500px;height:500px;">
+ </div>
+ </li>
+ <li class="list-group-item task-item">
+ <div class="col-md-12">
+ <button id="toggleAllatom">Input structure on/off</button>
+ <button id="toggleSidechains2">Side-chains on/off</button>
+ </div>
+ </li>
{% endif %}
<li class="list-group-item task-item">
- <div class="col-xs-10"> Results </div>
- <div class="col-xs-10">{{ task.results_text|linebreaks }}</div>
+ <div class="col-md-2"> Results </div>
+ <div class="col-md-10">{{ task.results_text|linebreaks }}</div>
</li>
{% if task.type == "md" %}
<li class="list-group-item task-item">
- <div class="col-xs-10"> Temperature histogram </div>
- <div class="col-xs-10"> <img
+ <div class="col-md-2"> Temperature histogram </div>
+ <div class="col-md-10"> <img
src="/myfiles/download-file/{{task.jobdirname}}/temp_hist.png"
width="500"> </div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> Potential energy </div>
- <div class="col-xs-10"> <img
+ <div class="col-md-2"> Potential energy </div>
+ <div class="col-md-10"> <img
src="/myfiles/download-file/{{task.jobdirname}}/md_ene.png"
width="500"> </div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> Movie </div>
- <div class="col-xs-10">
+ <div class="col-md-2"> Movie </div>
+ <div class="col-md-10">
- <video width="500" height="400" preload controls>
+ <video width="500" height="400"
+ preload="auto" controls="controls">
<source
src="/myfiles/download-file/{{task.jobdirname}}/md.ogv"
type="video/ogg; codecs=theora"> </source>
</div>
</li>
+
+{% if task.md_mdpdb %}
+ <li class="list-group-item task-item">
+ <div class="col-md-2"> Trajectory NGL viewer</div>
+ <div class="col-md-10" id="viewport_traj"
+ style="width:500px;height:500px;">
+ </div>
+ </li>
+ <li class="list-group-item task-item">
+ <div class="col-md-6">
+<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
+</div>
+<div class="col-md-6">
+<button id="toggleRunMDs">run/pause MD</button>
+<button id="toggleSidechains1">side-chains on/off</button>
+</div>
+ </li>
+
+{% endif %}
<li class="list-group-item task-item">
- <div class="col-xs-10"> Radius of gyration based
+ <div class="col-md-2"> Radius of gyration based
on C<sup>α</sup> coordinates </div>
- <div class="col-xs-10"> <img
+ <div class="col-md-10"> <img
src="/myfiles/download-file/{{task.jobdirname}}/md_gyr.png"
width="500"> </div>
</li>
{% if task.md_pdbref %}
<li class="list-group-item task-item">
- <div class="col-xs-10"> RMSD </div>
- <div class="col-xs-10"> <img
+ <div class="col-md-2"> C<sup>α</sup> RMSD </div>
+ <div class="col-md-10"> <img
src="/myfiles/download-file/{{task.jobdirname}}/md_rms.png"
width="500"> </div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> fraction of native
+ <div class="col-md-2"> fraction of native
side-chain concacts </div>
- <div class="col-xs-10"> <img
+ <div class="col-md-10"> <img
src="/myfiles/download-file/{{task.jobdirname}}/md_fracn.png"
width="500"> </div>
</li>
{% if task.md_start == "pdbstart" %}
<li class="list-group-item task-item">
- <div class="col-xs-10"> fluctuations </div>
- <div class="col-xs-10"> <img
+ <div class="col-md-2"> fluctuations </div>
+ <div class="col-md-10"> <img
src="/myfiles/download-file/{{task.jobdirname}}/fluct_plot.png"
width="500"> </div>
</li>
-
+<!--
<li class="list-group-item task-item">
- <div class="col-xs-10"> fluctuations putty on
+ <div class="col-md-2"> fluctuations putty on
starting structure</div>
- <div class="col-xs-10">
+ <div class="col-md-10">
<a
href="/myfiles/download-file/{{task.jobdirname}}/fluct.pse">
<img
src="/myfiles/download-file/{{task.jobdirname}}/fluct.png"
width="500"></a> </div>
</li>
+-->
+ <li class="list-group-item task-item">
+ <div class="col-md-2"> fluctuations putty on
+ starting structure NGL viewer</div>
+ <div class="col-md-10" id="viewport_putty"
+ style="width:500px;height:500px;">
+ </div>
+ </li>
+
{% endif %}
{% endif %}
- {% if task.type == "remd" %}
+ {% if task.type == "remd" or task.type == "dock" %}
<li class="list-group-item task-item">
- <div class="col-xs-10"> Energy histogram </div>
- <div class="col-xs-10"> <img
+ <div class="col-md-2"> Energy histogram </div>
+ <div class="col-md-10"> <img
src="/myfiles/download-file/{{task.jobdirname}}/remd_ene_hist.png"
width="500"> </div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> Energy vs. temperature </div>
- <div class="col-xs-10"> <img
+ <div class="col-md-2"> Energy vs. temperature </div>
+ <div class="col-md-10"> <img
src="/myfiles/download-file/{{task.jobdirname}}/remd_Tene.png"
width="500"> </div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> Cv vs. temperature </div>
- <div class="col-xs-10"> <img
+ <div class="col-md-2"> Cv vs. temperature </div>
+ <div class="col-md-10"> <img
src="/myfiles/download-file/{{task.jobdirname}}/remd_cv.png"
width="500"> </div>
</li>
{% if task.md_pdbref %}
<li class="list-group-item task-item">
- <div class="col-xs-10"> Average RMSD vs. temperature </div>
- <div class="col-xs-10"> <img
+ <div class="col-md-2"> Average C<sup>α</sup> RMSD vs. temperature </div>
+ <div class="col-md-10"> <img
src="/myfiles/download-file/{{task.jobdirname}}/remd_rmsd.png"
width="500"> </div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> potential energy vs. RMSD</div>
- <div class="col-xs-10"> <img
+ <div class="col-md-2"> potential energy vs.
+ C<sup>α</sup> RMSD</div>
+ <div class="col-md-10"> <img
src="/myfiles/download-file/{{task.jobdirname}}/remd_ene_rms.png"
width="500"> </div>
</li>
<li class="list-group-item task-item">
- <div class="col-xs-10"> RMSD vs. step*replica
+ <div class="col-md-2"> C<sup>α</sup> RMSD vs. step*replica
colored by bath temperature</div>
- <div class="col-xs-10"> <img
+ <div class="col-md-10"> <img
src="/myfiles/download-file/{{task.jobdirname}}/remd_step_rms.png"
width="500"> </div>
</li>
{% endif %}
<li class="list-group-item task-item">
- <div class="col-xs-10"> exchanges (walk in T) </div>
- <div class="col-xs-10"> <img
+ <div class="col-md-2"> exchanges (walk in T) </div>
+ <div class="col-md-10"> <img
src="/myfiles/download-file/{{task.jobdirname}}/remd_ex.png"
width="500"> </div>
</li>
-
- <li class="list-group-item task-item">
- <div class="col-xs-10"> model1 after conversion
- to allatom
- {{ task.remd_model1|linebreaks }}
- </div>
- <div class="col-xs-10">
- <a
- href="/myfiles/download-file/{{task.jobdirname}}/MODEL1.pdb">
- <img
- src="/myfiles/download-file/{{task.jobdirname}}/model1.png" width="500">
- </a></div>
- </li>
- <li class="list-group-item task-item">
- <div class="col-xs-10"> model2 after conversion
- to allatom
- {{ task.remd_model2|linebreaks }}
- </div>
- <div class="col-xs-10">
- <a
- href="/myfiles/download-file/{{task.jobdirname}}/MODEL2.pdb">
- <img
- src="/myfiles/download-file/{{task.jobdirname}}/model2.png" width="500">
- </a></div>
- </li>
- <li class="list-group-item task-item">
- <div class="col-xs-10"> model3 after conversion
- to allatom
- {{ task.remd_model3|linebreaks }}
- </div>
- <div class="col-xs-10">
- <a
- href="/myfiles/download-file/{{task.jobdirname}}/MODEL3.pdb">
- <img
- src="/myfiles/download-file/{{task.jobdirname}}/model3.png" width="500">
- </a></div>
- </li>
+
+ {% if task.saxs_data != "" %}
<li class="list-group-item task-item">
- <div class="col-xs-10"> model4 after conversion
- to allatom
- {{ task.remd_model4|linebreaks }}
- </div>
- <div class="col-xs-10">
- <a
- href="/myfiles/download-file/{{task.jobdirname}}/MODEL4.pdb">
- <img
- src="/myfiles/download-file/{{task.jobdirname}}/model4.png" width="500">
- </a></div>
+ <div class="col-md-2"> P(r) of input SAXS data and
+ calculated for 5 models and the input pdb</div>
+ <div class="col-md-10"> <img
+ src="/myfiles/download-file/{{task.jobdirname}}/saxs.png"
+ width="500"> </div>
</li>
+ {% endif %}
+
+ <li class="list-group-item task-item">
+ <div class="col-md-4">
+ <button onclick="plusDivs(-1)">❮</button>
+ </div>
+ <div class="col-md-6">
+ select model
+ </div>
+ <div class="col-md-2">
+ <button onclick="plusDivs(1)">❯</button>
+ </div>
+ </li>
+
+ {% for iii in range %}
+
+ {% with istr=forloop.counter|stringformat:"s" %}
+ {% with MODELi="MODEL"|add:istr|add:".pdb" %}
+ {% with viewporti="viewport_M"|add:istr %}
+ {% with toggleRefi="toggleRefM"|add:istr %}
+ {% with toggleSidechainsi="toggleSidechainsM"|add:istr %}
+
+ <div class="model">
<li class="list-group-item task-item">
- <div class="col-xs-10"> model5 after conversion
- to allatom
- {{ task.remd_model5|linebreaks }}
+ <div class="col-md-2"> model {{ iii }}
+ {% if not task.damino %}
+ after conversion to allatom
+ {% endif %}
+ {{ remd_models|index:iii|linebreaks }}
+ NGL viewer</div>
+ <div class="col-md-10" id={{viewporti}}
+ style="width:500px;height:500px;">
</div>
- <div class="col-xs-10">
- <a
- href="/myfiles/download-file/{{task.jobdirname}}/MODEL5.pdb">
- <img
- src="/myfiles/download-file/{{task.jobdirname}}/model5.png" width="500">
- </a></div>
</li>
+ <li class="list-group-item task-item">
+ <div class="col-md-12">
+ {% if task.md_pdbref %}
+ <button id={{toggleRefi}}>Reference structure on/off</button>
+ {% endif %}
+ <button id={{toggleSidechainsi}}>Side-chains on/off</button>
+ <a class="btn btn-default"
+ href="/myfiles/download-file/{{task.jobdirname}}/{{MODELi}}">Download</a>
+ </div>
+ </li>
+ </div>
+ {% endwith %}
+ {% endwith %}
+ {% endwith %}
+ {% endwith %}
+ {% endwith %}
+ {% endfor %}
-
{% endif %}
{% endif %}
Regular user cannot use this link.
</h2>
{% endif %}
+
+<script src="/static/jquery.min.js"></script>
+<script src="https://unpkg.com/ngl"></script>
+
+<script>
+$('.majorpointslegend').click(function(){
+ $(this.parentNode).find('.hiders').toggle();
+ if($(this.parentNode).find('.majorpointslegend').text()=='Show input parameters'){
+ $(this.parentNode).find('.majorpointslegend').text('Hide input parameters');
+ }else{
+ $(this.parentNode).find('.majorpointslegend').text('Show input parameters');
+ }
+});
+</script>
+
+{% if task.type == "remd" or task.type == "dock" %}
+<script>
+function display_model(num){
+
+ numstr=num.toString();
+{% if task.md_pdbref %}
+ var stage = new NGL.Stage("viewport_M"+numstr);
+ stage.setParameters( { backgroundColor: "white",fogFar: 60, fogNear: 45 } );
+ Promise.all([
+ stage.loadFile( "/myfiles/download-file/{{task.jobdirname}}/plik1.pdb" ,{defaultRepresentation: false}) .then( function( o ){
+ o.addRepresentation( "cartoon",{ name:"ref", color:"grey"
+ })
+ o.addRepresentation( "line", {name:"refsc",visible: false,
+ sele:"not hydrogen and sidechainAttached"
+ })
+ return o
+ }),
+ stage.loadFile(
+ "/myfiles/download-file/{{task.jobdirname}}/MODEL"+numstr+".pdb",{defaultRepresentation: false}) .then( function( o ){
+ {% if task.damino %}
+ o.addRepresentation( "licorice",{ name: "unres", color:
+ "residueindex",colorScale:["blue","cyan", "green",
+ "yellow","orange", "red"], sele:".CA"
+ })
+ o.addRepresentation( "licorice",{ name: "unressc", visible: false, color:
+ "residueindex",colorScale:["blue","cyan", "green", "yellow","orange", "red"]
+ , sele:"*" })
+ {% else %}
+ o.addRepresentation( "cartoon",{ name: "unres", color:
+ "residueindex",colorScale:["blue","cyan", "green",
+ "yellow","orange", "red"]
+ })
+ o.addRepresentation( "line",{ name: "unressc", visible: false, color:
+ "residueindex",colorScale:["blue","cyan", "green", "yellow","orange", "red"]
+ , sele:"not hydrogen and sidechainAttached" })
+ {% endif %}
+ return o
+ })
+ ]).then(function (ol1) {
+ ol1[ 1 ].superpose(ol1[ 0 ], false, ".CA")
+ ol1[ 0 ].autoView()
+ })
+ var ref=true;
+ var side=false;
+ var toggleAll = document.getElementById( "toggleRefM"+numstr );
+ toggleAll.addEventListener( "click", function(){
+ ref=! ref;
+ stage.getRepresentationsByName(
+ "ref" ).list.forEach( function( repre ){
+ repre.setVisibility( !repre.visible );
+ } );
+ if (side) {
+ stage.getRepresentationsByName(
+ "refsc" ).list.forEach( function( repre ){
+ repre.setVisibility( !repre.visible );
+ } );
+ }
+
+ } );
+ var toggleSidechains =document.getElementById("toggleSidechainsM"+numstr );
+ toggleSidechains.addEventListener( "click", function(){
+ side=!side;
+ if (ref) {
+ stage.getRepresentationsByName(
+ "refsc" ).list.forEach( function( repre ){
+ repre.setVisibility( !repre.visible );
+ } );
+ }
+ stage.getRepresentationsByName("unressc").list.forEach( function( repre ){
+ repre.setVisibility( !repre.visible );
+ } );
+
+ } );
+{% else %}
+ var stage = new NGL.Stage("viewport_M"+numstr);
+ stage.setParameters( { backgroundColor: "white",fogFar: 60, fogNear: 45 } );
+ stage.loadFile( "/myfiles/download-file/{{task.jobdirname}}/MODEL"+numstr+".pdb",{defaultRepresentation: false}) .then( function( o ){
+ {% if task.damino %}
+ o.addRepresentation( "licorice",{ name: "unres", color:
+ "residueindex",colorScale:["blue","cyan", "green",
+ "yellow","orange", "red"],sele:".CA"
+ });
+ o.addRepresentation( "licorice",{ name: "unressc", visible: false, color:
+ "residueindex",colorScale:["blue","cyan", "green", "yellow","orange", "red"]
+ , sele:"*" });
+ {% else %}
+ o.addRepresentation( "cartoon",{ name: "unres", color:
+ "residueindex",colorScale:["blue","cyan", "green",
+ "yellow","orange", "red"]
+ });
+ o.addRepresentation( "line",{ name: "unressc", visible: false, color:
+ "residueindex",colorScale:["blue","cyan", "green", "yellow","orange", "red"]
+ , sele:"not hydrogen and sidechainAttached" });
+ {% endif %}
+ o.autoView();
+ })
+ var toggleSidechains =document.getElementById("toggleSidechainsM"+numstr );
+ toggleSidechains.addEventListener( "click", function(){
+ stage.getRepresentationsByName("unressc").list.forEach( function( repre ){
+ repre.setVisibility( !repre.visible );
+ } );
+
+ } );
+
+{% endif %}
+}
+
+
+window.addEventListener("resize",
+function (event) {
+ stage.handleResize();
+},false);
+
+
+display_model(1)
+
+
+var slideIndex = 1;
+var y = document.getElementsByClassName("model");
+var lista=[];
+var ii;
+for (ii = 0; ii < y.length; ii++) {
+ lista.push(0)
+}
+lista[0]=1;
+showDivs(slideIndex);
+
+function plusDivs(n) {
+ showDivs(slideIndex += n);
+}
+
+function showDivs(n) {
+ var i;
+ var x = document.getElementsByClassName("model");
+ if (n > x.length) {slideIndex = 1}
+ if (n < 1) {slideIndex = x.length}
+ for (i = 0; i < x.length; i++) {
+ x[i].style.display = "none";
+ }
+ x[slideIndex-1].style.display = "block";
+
+ if (lista[slideIndex-1] == 0) {
+ display_model(slideIndex)
+ }
+
+
+ if (lista[slideIndex-1] == 0) {lista[slideIndex-1]=1}
+}
+</script>
+{% endif %}
+
+{% if not task.done %}
+<script>
+function worker() {
+ $.ajax({
+ data:{csrfmiddlewaretoken: '{{ csrf_token }}'},
+ url: "/refresh_done1/{{task.id}}/",
+ type:"post",
+ success: function(data) {
+ document.location.reload();
+ },
+ complete: function() {
+ // Schedule the next request when the current one's complete
+ setTimeout(worker, 30000);
+ }
+ });
+};
+$(document).ready(function() {
+ // run the first time; all subsequent calls will take care of themselves
+ setTimeout(worker, 30000);
+});
+</script>
+{% endif %}
+
+
+{% if task.type == "min" %}
+<script>
+window.addEventListener("resize",
+ function (event) {
+ stage.handleResize();
+ },false);
+
+var stage_unres = new NGL.Stage("viewport_unres");
+stage_unres.setParameters( { backgroundColor: "white" } );
+/**
+[color_Red, color_Green, color_Blue, ellipsoid_width, ellipsoid_length ]
+*/
+var resdb = { 'CYS': [1.000, 1.000, 0.000, 1.33741, 2.96868],
+ 'MET': [0.000, 1.000, 0.000, 1.36694, 3.08863],
+ 'PHE': [0.000, 0.392, 0.000, 1.48323, 3.04238],
+ 'ILE': [0.000, 1.000, 0.000, 1.44098, 3.17389],
+ 'LEU': [0.000, 1.000, 0.000, 1.51054, 2.52078],
+ 'VAL': [0.000, 1.000, 0.000, 1.42072, 2.68924],
+ 'TRP': [0.000, 0.392, 0.000, 1.23867, 3.47403],
+ 'TYR': [0.596, 0.984, 0.596, 1.23060, 3.35434],
+ 'ALA': [0.000, 1.000, 0.000, 1.23266, 1.72686],
+ 'GLY': [1.000, 1.000, 1.000, 1.24626, 1.11383],
+ 'THR': [1.000, 0.000, 1.000, 1.28674, 2.59210],
+ 'SER': [1.000, 0.000, 1.000, 1.22820, 1.68800],
+ 'GLN': [1.000, 0.000, 1.000, 1.24239, 2.22201],
+ 'ASN': [1.000, 0.000, 1.000, 1.24447, 2.24946],
+ 'GLU': [1.000, 0.000, 0.000, 1.25448, 2.05551],
+ 'ASP': [1.000, 0.000, 0.000, 1.25417, 1.77556],
+ 'HIS': [1.000, 0.000, 1.000, 1.21103, 3.02627],
+ 'ARG': [0.000, 0.000, 1.000, 1.13573, 3.25143],
+ 'LYS': [0.000, 0.000, 1.000, 1.22604, 4.50054],
+ 'PRO': [0.000, 1.000, 1.000, 1.35131, 2.20525]
+ };
+stage_unres.loadFile("/myfiles/download-file/{{task.jobdirname}}/file_GB000.pdb", {defaultRepresentation: false}).then
+ (function ( o ){
+ var shape = new NGL.Shape("shape")
+ var chain = ""
+ o.addRepresentation("licorice");
+ o.structure.eachAtom(function(atom){
+ if (atom.atomname == "CA" && atom.chainname == chain) {
+ px=CAx+(atom.x-CAx)/2;
+ py=CAy+(atom.y-CAy)/2;
+ pz=CAz+(atom.z-CAz)/2;
+ shape.addSphere([px,py,pz],[0.643, 0.933, 0.960],0.6,"p");
+ }
+ if (atom.atomname == "CA") {
+ chain= atom.chainname
+ CAx= atom.x;
+ CAy= atom.y
+ CAz= atom.z
+ }
+ if (atom.atomname == "CB") {
+ mx = (atom.x-CAx);
+ my = (atom.y-CAy);
+ mz = (atom.z-CAz);
+ norm=Math.sqrt(mx*mx+my*my+mz*mz);
+ res=atom.resname;
+ var longaxis=resdb[res][4]
+ var shortaxis=resdb[res][3]
+ mx = mx /norm*longaxis;
+ my = my /norm*longaxis;
+ mz = mz /norm*longaxis;
+ resn=res+atom.resno
+ shape.addEllipsoid([ atom.x, atom.y, atom.z ],
+ [ resdb[res][0], resdb[res][1], resdb[res][2]],
+ shortaxis, [ mx, my, mz ], [ 0, shortaxis, 0 ],resn);
+ }
+ });
+ var shapeComp = stage_unres.addComponentFromObject(shape)
+ shapeComp.addRepresentation("buffer")
+ o.autoView();
+});
+
+
+
+var stage = new NGL.Stage("viewport_min");
+stage.setParameters( { backgroundColor: "white" } );
+Promise.all([
+ stage.loadFile( "/myfiles/download-file/{{task.jobdirname}}/file_GB000.pdb" ,{defaultRepresentation: false}) .then( function( o ){
+ o.addRepresentation( "backbone",{ color:
+ "residueindex",colorScale:["blue","cyan", "green", "yellow","orange", "red"]
+ })
+ o.addRepresentation( "licorice",{ color:
+ "residueindex",colorScale:["blue","cyan", "green", "yellow","orange","red"]
+ })
+ return o
+ }),
+
+ stage.loadFile("/myfiles/download-file/{{task.jobdirname}}/plik.pdb",{defaultRepresentation: false}) .then( function( o ){
+ o.addRepresentation( "backbone",{ name: "allatom", color:
+ "residueindex",colorScale:["blue","cyan", "green","yellow","orange", "red"]
+ })
+ o.addRepresentation( "line",{ name: "allatomsc", color:
+ "residueindex",colorScale:["blue","cyan", "green", "yellow","orange", "red"]
+ ,sele:"not hydrogen and sidechainAttached"
+ })
+ return o
+ })
+]).then(function (ol) {
+ ol[ 0 ].superpose(ol[ 1 ], false, ".CA")
+ ol[ 0 ].autoView()
+})
+
+var allatom=true;
+var side=true;
+var toggleAll = document.getElementById( "toggleAllatom" );
+toggleAll.addEventListener( "click", function(){
+ allatom=! allatom;
+ stage.getRepresentationsByName(
+ "allatom" ).list.forEach( function( repre ){
+ repre.setVisibility( !repre.visible );
+ } );
+ if (side) {
+ stage.getRepresentationsByName(
+ "allatomsc" ).list.forEach( function( repre ){
+ repre.setVisibility( !repre.visible );
+ } );
+ }
+} );
+var toggleSidechains = document.getElementById("toggleSidechains2" );
+toggleSidechains.addEventListener( "click", function(){
+ side=!side;
+ if (allatom) {
+ stage.getRepresentationsByName(
+ "allatomsc" ).list.forEach( function( repre ){
+ repre.setVisibility( !repre.visible );
+ } );
+
+ }
+ stage.getRepresentationsByName("licorice").list.forEach( function( repre ){
+ repre.setVisibility( !repre.visible );
+ } );
+
+} );
+</script>
+{% endif %}
+
+{% if task.type == "md" and task.md_start == "pdbstart" %}
+<script>
+window.addEventListener("resize",
+ function (event) {
+ stage.handleResize();
+ },false);
+
+var stage = new NGL.Stage("viewport_putty");
+stage.setParameters( { backgroundColor: "white" } );
+
+var tooltip = document.createElement("div")
+Object.assign(tooltip.style, {
+ display: "none",
+ position: "fixed",
+ zIndex: 10,
+ pointerEvents: "none",
+ backgroundColor: "rgba( 0, 0, 0, 0.6 )",
+ color: "lightgrey",
+ padding: "8px",
+ fontFamily: "sans-serif"
+})
+document.body.appendChild(tooltip)
+
+stage.loadFile("/myfiles/download-file/{{task.jobdirname}}/plik_bf.pdb", {defaultRepresentation: false}).then
+ (function ( o ){
+ o.addRepresentation("tube",{ color: "bfactor" , scale: 0.25,
+ sele: "backbone",
+ radius:"bfactor",
+ colorScale:["blue","cyan", "green", "yellow","orange", "red"] });
+ o.addRepresentation("licorice",{sele:"sidechainAttached and CYS and not hydrogen"});
+ o.autoView();
+})
+
+// remove default hoverPick mouse action
+stage.mouseControls.remove("hoverPick")
+
+stage.signals.hovered.add(function (pickingProxy) {
+ if (pickingProxy && (pickingProxy.atom || pickingProxy.bond)) {
+ var atom = pickingProxy.atom || pickingProxy.closestBondAtom
+ var mp = pickingProxy.mouse.position
+ var bf= atom.bfactor.toFixed(2)
+ tooltip.innerText = atom.qualifiedName()+" Fluctuation="+ bf
+ tooltip.style.bottom = window.innerHeight - mp.y + 3 + "px"
+ tooltip.style.left = mp.x + 3 + "px"
+ tooltip.style.display = "block"
+ } else {
+ tooltip.style.display = "none"
+ }
+})
+</script>
+{% endif %}
+
+{% if task.type == "md" and task.md_mdpdb %}
+<script>
+window.addEventListener("resize",
+ function (event) {
+ stage.handleResize();
+ },false);
+
+ var stage = new NGL.Stage("viewport_traj");
+ stage.setParameters( { backgroundColor: "white" } );
+ stage.setParameters( { cameraType: "orthographic" } );
+ var traj;
+ var player;
+ stage.loadFile( "/myfiles/download-file/{{task.jobdirname}}/file_MD000.pdb", {
+ asTrajectory: true } ) .then( function( o ){
+ o.setName ("unres_md");
+ o.addRepresentation( "backbone",{ color:
+ "residueindex",colorScale:["blue","cyan", "green", "yellow","orange", "red"]
+ });
+ o.addRepresentation( "licorice",{ color:
+ "residueindex",colorScale:["blue","cyan", "green", "yellow","orange", "red"]
+ });
+ o.setPosition([0, 0, 100]);
+ o.autoView();
+ o.addTrajectory();
+ });
+
+ var toggleSidechains = document.getElementById( "toggleSidechains1" );
+ toggleSidechains.addEventListener( "click", function(){
+ stage.getRepresentationsByName( "licorice" ).list.forEach( function( repre ){
+ repre.setVisibility( !repre.visible );
+ } );
+ } );
+
+
+ function numberWithCommas(x) {
+ return x.toString().replace(/\B(?=(\d{3})+(?!\d))/g, ",");
+ }
+ var toggleRunMDs = document.getElementById( "toggleRunMDs" );
+ var isRunning = false;
+ toggleRunMDs.addEventListener( "click", function(){
+ var trajComp = stage.getComponentsByName("unres_md").list[0].trajList[0];
+ var player = new NGL.TrajectoryPlayer(trajComp.trajectory, {timeout: 10, mode: "once"});
+ if( !isRunning ){
+ player.play();
+ isRunning = true;
+
+ trajComp.signals.frameChanged.add(function(){
+ var fnum=trajComp.trajectory.currentFrame+1;
+ clipRange.value = fnum;
+ clipRange_val.innerHTML = numberWithCommas(parseInt(clipRange.value*1));
+ });
+
+ }else{
+ player.play();
+ player.pause();
+ isRunning = false;
+ }
+ } );
+ var clipRange = document.getElementById( "clipRange" );
+ var clipRange_val = document.getElementById( "clipRange_val" );
+ clipRange.oninput = function( e ){
+ var trajComp = stage.getComponentsByName("unres_md").list[0].trajList[0];
+ trajComp.setFrame(e.target.value-1)
+ clipRange_val.innerHTML = numberWithCommas(parseInt(e.target.value*1));
+ };
+
+</script>
+{% endif %}
+
+
{% endblock %}
projects / django_unres.git / blobdiff