{% extends "base.html" %}
+{% load index %}
{% load i18n lazysignup_tags %}
{% block content %}
<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 class="col-md-6">{{ task.md_start}}</div>
</li>
+<!-- -->
+ <li class="list-group-item task-item">
+ <div class="col-md-6"> input pdb3 </div>
+ <div class="col-md-6">{{ task.myfile3 }}</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>
<div class="col-md-6">{{ task.md_nstep}}</div>
</li>
<li class="list-group-item task-item">
+ <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-md-6"> ntwe </div>
<div class="col-md-6">{{ task.md_ntwe}}</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-md-6"> nrep </div>
<div class="col-md-6"> starting </div>
<div class="col-md-6">{{ task.md_start}}</div>
</li>
+<!-- -->
+ {% if task.type == "remd" %}
+ <li class="list-group-item task-item">
+ <div class="col-md-6"> input pdb3 </div>
+ <div class="col-md-6">{{ task.myfile3 }}</div>
+ </li>
+<!-- -->
<li class="list-group-item task-item">
<div class="col-md-6"> input pdb </div>
<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-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-md-6"> seed </div>
<div class="col-md-6">{{ task.md_seed}}</div>
<div class="col-md-6">{{ task.md_nstep}}</div>
</li>
<li class="list-group-item task-item">
+ <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-md-6"> ntwe </div>
<div class="col-md-6">{{ task.md_ntwe}}</div>
</li>
<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-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>
<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>
<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>
</li>
<li class="list-group-item task-item">
<div class="col-md-6">
-<input id="clipRange" type="range" value=0 min=0 max= {% widthratio task.md_nstep task.md_ntwx 1 %} step=1 ></input><span id="clipRange_val">0</span> frame
+<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>
{% if task.md_pdbref %}
<li class="list-group-item task-item">
- <div class="col-md-2"> RMSD </div>
+ <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>
{% endif %}
- {% if task.type == "remd" %}
+ {% if task.type == "remd" or task.type == "dock" %}
<li class="list-group-item task-item">
<div class="col-md-2"> Energy histogram </div>
{% if task.md_pdbref %}
<li class="list-group-item task-item">
- <div class="col-md-2"> Average RMSD vs. temperature </div>
+ <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-md-2"> potential energy vs. RMSD</div>
+ <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-md-2"> 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-md-10"> <img
src="/myfiles/download-file/{{task.jobdirname}}/remd_step_rms.png"
<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-md-2"> model1 after conversion
- to allatom
- {{ task.remd_model1|linebreaks }}
- </div>
- <div class="col-md-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-md-2"> model1 after conversion
- to allatom {{ task.remd_model1|linebreaks }}
- NGL viewer</div>
- <div class="col-md-10" id="viewport_M1"
- style="width:500px;height:500px;">
- </div>
- </li>
- <li class="list-group-item task-item">
- <div class="col-md-12">
- {% if task.md_pdbref %}
- <button id="toggleRefM1">Reference structure on/off</button>
- {% endif %}
- <button id="toggleSidechainsM1">Side-chains on/off</button>
- <a class="btn btn-default"
- href="/myfiles/download-file/{{task.jobdirname}}/MODEL1.pdb">Download</a>
- </div>
- </li>
-
- </div>
- <div class="model">
-<!-- <li class="list-group-item task-item">
- <div class="col-md-2"> model2 after conversion
- to allatom
- {{ task.remd_model2|linebreaks }}
- </div>
- <div class="col-md-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-md-2"> model2 after conversion
- to allatom {{ task.remd_model2|linebreaks }}
- NGL viewer</div>
- <div class="col-md-10" id="viewport_M2"
- style="width:500px;height:500px;">
- </div>
- </li>
- <li class="list-group-item task-item">
- <div class="col-md-12">
- {% if task.md_pdbref %}
- <button id="toggleRefM2">Reference structure on/off</button>
- {% endif %}
- <button id="toggleSidechainsM2">Side-chains on/off</button>
- <a class="btn btn-default"
- href="/myfiles/download-file/{{task.jobdirname}}/MODEL2.pdb">Download</a>
- </div>
- </li>
-
-
- </div>
- <div class="model">
-<!-- <li class="list-group-item task-item">
- <div class="col-md-2"> model3 after conversion
- to allatom
- {{ task.remd_model3|linebreaks }}
- </div>
- <div class="col-md-10">
- <a
- href="/myfiles/download-file/{{task.jobdirname}}/MODEL3.pdb">
- <img
- src="/myfiles/download-file/{{task.jobdirname}}/model3.png" width="500">
- </a></div>
- </li>-->
<li class="list-group-item task-item">
- <div class="col-md-2"> model3 after conversion
- to allatom {{ task.remd_model3|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="viewport_M3"
+ <div class="col-md-10" id={{viewporti}}
style="width:500px;height:500px;">
</div>
</li>
<li class="list-group-item task-item">
<div class="col-md-12">
{% if task.md_pdbref %}
- <button id="toggleRefM3">Reference structure on/off</button>
+ <button id={{toggleRefi}}>Reference structure on/off</button>
{% endif %}
- <button id="toggleSidechainsM3">Side-chains on/off</button>
+ <button id={{toggleSidechainsi}}>Side-chains on/off</button>
<a class="btn btn-default"
- href="/myfiles/download-file/{{task.jobdirname}}/MODEL3.pdb">Download</a>
+ href="/myfiles/download-file/{{task.jobdirname}}/{{MODELi}}">Download</a>
</div>
</li>
-
- </div>
- <div class="model">
-<!-- <li class="list-group-item task-item">
- <div class="col-md-2"> model4 after conversion
- to allatom
- {{ task.remd_model4|linebreaks }}
- </div>
- <div class="col-md-10">
- <a
- href="/myfiles/download-file/{{task.jobdirname}}/MODEL4.pdb">
- <img
- src="/myfiles/download-file/{{task.jobdirname}}/model4.png" width="500">
- </a></div>
- </li>-->
- <li class="list-group-item task-item">
- <div class="col-md-2"> model4 after conversion
- to allatom {{ task.remd_model4|linebreaks }}
- NGL viewer</div>
- <div class="col-md-10" id="viewport_M4"
- style="width:500px;height:500px;">
- </div>
- </li>
- <li class="list-group-item task-item">
- <div class="col-md-12">
- {% if task.md_pdbref %}
- <button id="toggleRefM4">Reference structure on/off</button>
- {% endif %}
- <button id="toggleSidechainsM4">Side-chains on/off</button>
- <a class="btn btn-default"
- href="/myfiles/download-file/{{task.jobdirname}}/MODEL4.pdb">Download</a>
- </div>
- </li>
-
- </div>
- <div class="model">
-<!-- <li class="list-group-item task-item">
- <div class="col-md-2"> model5 after conversion
- to allatom
- {{ task.remd_model5|linebreaks }}
- </div>
- <div class="col-md-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-2"> model5 after conversion
- to allatom {{ task.remd_model5|linebreaks }}
- NGL viewer</div>
- <div class="col-md-10" id="viewport_M5"
- style="width:500px;height:500px;">
- </div>
- </li>
- <li class="list-group-item task-item">
- <div class="col-md-12">
- {% if task.md_pdbref %}
- <button id="toggleRefM5">Reference structure on/off</button>
- {% endif %}
- <button id="toggleSidechainsM5">Side-chains on/off</button>
- <a class="btn btn-default"
- href="/myfiles/download-file/{{task.jobdirname}}/MODEL5.pdb">Download</a>
- </div>
- </li>
-
</div>
+ {% endwith %}
+ {% endwith %}
+ {% endwith %}
+ {% endwith %}
+ {% endwith %}
+ {% endfor %}
+
{% endif %}
{% endif %}
});
</script>
-{% if task.type == "remd" %}
+{% if task.type == "remd" or task.type == "dock" %}
<script>
-function display_model(numstr){
+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 } );
},false);
-display_model("1")
+display_model(1)
var slideIndex = 1;
}
x[slideIndex-1].style.display = "block";
- if (lista[slideIndex-1] == 0 && slideIndex == 2) {
- display_model("2")
- }
-
- if (lista[slideIndex-1] == 0 && slideIndex == 3) {
- display_model("3")
- }
-
- if (lista[slideIndex-1] == 0 && slideIndex == 4) {
- display_model("4")
- }
-
- if (lista[slideIndex-1] == 0 && slideIndex == 5) {
- display_model("5")
+ if (lista[slideIndex-1] == 0) {
+ display_model(slideIndex)
}
o.addRepresentation( "licorice",{ color:
"residueindex",colorScale:["blue","cyan", "green", "yellow","orange", "red"]
});
+ o.setPosition([0, 0, 100]);
o.autoView();
o.addTrajectory();
});
isRunning = true;
trajComp.signals.frameChanged.add(function(){
- var fnum=trajComp.trajectory.currentFrame;
+ var fnum=trajComp.trajectory.currentFrame+1;
clipRange.value = fnum;
clipRange_val.innerHTML = numberWithCommas(parseInt(clipRange.value*1));
});
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)
+ trajComp.setFrame(e.target.value-1)
clipRange_val.innerHTML = numberWithCommas(parseInt(e.target.value*1));
};
projects / django_unres.git / blobdiff