X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=django_simple%2Ftodo%2Ftemplates%2Fdetails1.html;h=8494d963286d5643a6cfe52e68c674d1ed2dc087;hb=1b9e4cd5192fafe2213b582fadd19556fb2ecf3a;hp=c6111e1bd5c235aff86d9ba193d8676832cec88f;hpb=29231c6101b5867a6be5d5670d017d7b8062a340;p=django_unres.git

diff --git a/django_simple/todo/templates/details1.html b/django_simple/todo/templates/details1.html
index c6111e1..8494d96 100644
--- a/django_simple/todo/templates/details1.html
+++ b/django_simple/todo/templates/details1.html
@@ -1,5 +1,6 @@
 {% extends "base.html" %}
 
+{% load index %}
 {% load i18n lazysignup_tags %}
 {% block content %}
 
@@ -43,6 +44,18 @@ Created {{ task.created_date  }}
 			  	<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
@@ -73,13 +86,13 @@ Created {{ task.created_date  }}
 
 		        <li class="list-group-item task-item">
 		            <div class="col-md-4"> sequence </div>
-		 	    <div class="col-md-8">{{ task.md_seq}}</div>
+		 	    <div class="col-md-8 monospace">{{ task.md_seq}}</div>
 			</li>		
 
 		        <li class="list-group-item task-item">
 		            <div class="col-md-4"> secondary structure
 		            restraints </div>
-		 	    <div class="col-md-8">{{ task.md_2d}}</div>
+		 	    <div class="col-md-8 monospace">{{ task.md_2d}}</div>
 			</li>		
 
 
@@ -136,6 +149,13 @@ Created {{ task.created_date  }}
 		 	    <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>
@@ -165,6 +185,10 @@ Created {{ task.created_date  }}
 		 	    <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>		
@@ -209,7 +233,7 @@ Created {{ task.created_date  }}
 			
         {% 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>
@@ -219,6 +243,13 @@ Created {{ task.created_date  }}
 		            <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>
@@ -228,6 +259,21 @@ Created {{ task.created_date  }}
 		            <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>
@@ -236,6 +282,12 @@ Created {{ task.created_date  }}
 		            <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-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-md-6"> respa </div>
 		 	    <div class="col-md-6">{{ task.md_respa}}</div>
@@ -245,6 +297,10 @@ Created {{ task.created_date  }}
 		 	    <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>		
@@ -298,7 +354,11 @@ Created {{ task.created_date  }}
 		            <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>
@@ -333,6 +393,12 @@ Created {{ task.created_date  }}
 		 	    <a href="/myfiles/list/{{task.jobdirname}}/">
 		 	    {{ task.jobdirname }}
 		 	    </a>
+		 	    {% if task.done %}
+		 	    &nbsp;
+		 	    <a class="btn btn-default"
+                            href="/{{task.id}}/all.zip">
+                            Download as zip</a>
+                            {% endif %}
 		 	    </div>
 			</li>		
 
@@ -345,7 +411,7 @@ Created {{ task.created_date  }}
 		            <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-md-2"> UNRES model </div>
 			  <div class="col-md-10"> 
@@ -355,16 +421,35 @@ Created {{ task.created_date  }}
 			  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-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">
@@ -392,7 +477,8 @@ Created {{ task.created_date  }}
 			    <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>
@@ -400,6 +486,25 @@ Created {{ task.created_date  }}
 			  
 			    </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-md-2"> Radius of gyration based
@@ -413,7 +518,7 @@ Created {{ task.created_date  }}
 		
 			   {% 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>&alpha;</sup> RMSD </div>
 			  <div class="col-md-10"> <img 
 			  src="/myfiles/download-file/{{task.jobdirname}}/md_rms.png"
 			  width="500"> </div>
@@ -436,7 +541,7 @@ Created {{ task.created_date  }}
 			  src="/myfiles/download-file/{{task.jobdirname}}/fluct_plot.png"
 			  width="500"> </div>
 			</li>
-
+<!--
 			<li class="list-group-item task-item">
 			  <div class="col-md-2"> fluctuations putty on
 			  starting structure</div>
@@ -447,6 +552,15 @@ Created {{ task.created_date  }}
 			  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 %}
 
@@ -454,7 +568,7 @@ Created {{ task.created_date  }}
 
 			{% 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>
@@ -480,21 +594,22 @@ Created {{ task.created_date  }}
 			   {% 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>&alpha;</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>&alpha;</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>&alpha;</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"
@@ -510,17 +625,17 @@ Created {{ task.created_date  }}
 			  src="/myfiles/download-file/{{task.jobdirname}}/remd_ex.png"
 			  width="500"> </div>
 			</li>
+			
 			   {% if task.saxs_data != "" %}
 			<li class="list-group-item task-item">
 			  <div class="col-md-2"> P(r) of input SAXS data and
-			  calculated for 5 models </div>
+			  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)">&#10094;</button> 
@@ -532,77 +647,45 @@ Created {{ task.created_date  }}
         <button onclick="plusDivs(1)">&#10095;</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>
-			</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 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-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>
-			</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>
-			</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>
-			</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-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 %}		
@@ -613,8 +696,9 @@ Created {{ task.created_date  }}
 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(){
@@ -627,8 +711,131 @@ $('.majorpointslegend').click(function(){
 });
 </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) {
@@ -644,9 +851,17 @@ function showDivs(n) {
      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() {
@@ -669,6 +884,265 @@ $(document).ready(function() {
 });
 </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 %}