X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=django_simple%2Ftodo%2Ftemplates%2Fdetails.html;h=d32f9fe7a6786058116c7cbd61be94489db0675c;hb=5a52e318fbba09f787c91fadc8d364d16c2d452d;hp=b5837883ef14989bfb7d3cb04d982538f563eb0b;hpb=81afcbe06c2b06f623c30db8f3e83c7fca106b97;p=django_unres.git

diff --git a/django_simple/todo/templates/details.html b/django_simple/todo/templates/details.html
index b583788..d32f9fe 100644
--- a/django_simple/todo/templates/details.html
+++ b/django_simple/todo/templates/details.html
@@ -43,6 +43,18 @@ 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" %}
+			  	              <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
@@ -165,6 +177,10 @@ 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 +225,7 @@ 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>
@@ -228,6 +244,17 @@ 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>		
+			
+			{% endif %}
 		        <li class="list-group-item task-item">
 		            <div class="col-md-6"> seed </div>
 		 	    <div class="col-md-6">{{ task.md_seed}}</div>
@@ -251,6 +278,10 @@ 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>		
@@ -350,7 +381,7 @@ 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"> 
@@ -360,6 +391,14 @@ 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">
@@ -408,7 +447,8 @@ 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>
@@ -426,7 +466,7 @@ Created {{ task.created_date  }}
 			</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=0 min=0 max= {% widthratio task.md_total_steps task.md_ntwx 1 %} step=1 ></input><span id="clipRange_val">0</span> frame
 </div>
 <div class="col-md-6">
 <button id="toggleRunMDs">run/pause MD</button>  
@@ -498,7 +538,7 @@ 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>
@@ -591,8 +631,11 @@ Created {{ task.created_date  }}
 			  </a></div>
 			</li> -->			
 			<li class="list-group-item task-item">
-			  <div class="col-md-2"> model1 after conversion 
-			  to allatom {{ task.remd_model1|linebreaks }}
+			  <div class="col-md-2"> model1 
+			  {% if not task.damino %}
+			  after conversion to allatom 
+			  {% endif %}
+			  {{ task.remd_model1|linebreaks }}
 			  NGL viewer</div>
 			  <div class="col-md-10" id="viewport_M1"
 			  style="width:500px;height:500px;"> 
@@ -604,6 +647,8 @@ Created {{ task.created_date  }}
                <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>
 			
@@ -622,8 +667,11 @@ Created {{ task.created_date  }}
 			  </a></div>
 			</li> -->
 			<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"> model2 
+			  {% if not task.damino %}
+			  after conversion to allatom
+			  {% endif %}
+			  {{ task.remd_model2|linebreaks }}
 			  NGL viewer</div>
 			  <div class="col-md-10" id="viewport_M2"
 			  style="width:500px;height:500px;"> 
@@ -635,6 +683,8 @@ Created {{ task.created_date  }}
                <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>
 			
@@ -654,8 +704,11 @@ Created {{ task.created_date  }}
 			  </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"> model3 
+			  {% if not task.damino %}
+			  after conversion to allatom
+			  {% endif %}
+			  {{ task.remd_model3|linebreaks }}
 			  NGL viewer</div>
 			  <div class="col-md-10" id="viewport_M3"
 			  style="width:500px;height:500px;"> 
@@ -667,6 +720,8 @@ Created {{ task.created_date  }}
                <button id="toggleRefM3">Reference structure on/off</button>
                {% endif %}
                <button id="toggleSidechainsM3">Side-chains on/off</button>
+               <a class="btn btn-default"
+               href="/myfiles/download-file/{{task.jobdirname}}/MODEL3.pdb">Download</a>               
                </div>
                         </li>
 			
@@ -685,8 +740,11 @@ Created {{ task.created_date  }}
 			  </a></div>
 			</li>-->
 			<li class="list-group-item task-item">
-			  <div class="col-md-2"> model4 after conversion 
-			  to allatom {{ task.remd_model4|linebreaks }}
+			  <div class="col-md-2"> model4 
+			  {% if not task.damino %}
+			  after conversion to allatom
+			  {% endif %}
+			  {{ task.remd_model4|linebreaks }}
 			  NGL viewer</div>
 			  <div class="col-md-10" id="viewport_M4"
 			  style="width:500px;height:500px;"> 
@@ -698,6 +756,8 @@ Created {{ task.created_date  }}
                <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>
 			
@@ -716,8 +776,11 @@ Created {{ task.created_date  }}
 			  </a></div>
 			</li>-->
 			<li class="list-group-item task-item">
-			  <div class="col-md-2"> model5 after conversion 
-			  to allatom {{ task.remd_model5|linebreaks }}
+			  <div class="col-md-2"> model5 
+			  {% if not task.damino %}
+			  after conversion to allatom 
+			  {% endif %}
+			  {{ task.remd_model5|linebreaks }}
 			  NGL viewer</div>
 			  <div class="col-md-10" id="viewport_M5"
 			  style="width:500px;height:500px;"> 
@@ -729,6 +792,8 @@ Created {{ task.created_date  }}
                <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>
 			
@@ -753,13 +818,13 @@ $('.majorpointslegend').click(function(){
 });
 </script>
 
-{% if task.type == "remd" %}
+{% if task.type == "remd" or task.type == "dock" %}
 <script>
 function display_model(numstr){
 
 {% if task.md_pdbref %}
   var stage = new NGL.Stage("viewport_M"+numstr);
-  stage.setParameters( { backgroundColor: "white" } );
+  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"
@@ -771,6 +836,15 @@ function display_model(numstr){
       }),
       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"]
@@ -778,10 +852,11 @@ function display_model(numstr){
         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[ 0 ].superpose(ol1[ 1 ], false, ".CA")
+   ol1[ 1 ].superpose(ol1[ 0 ], false, ".CA")
    ol1[ 0 ].autoView()
   })             
             var ref=true;
@@ -817,8 +892,17 @@ function display_model(numstr){
       } );
 {% else %}
   var stage = new NGL.Stage("viewport_M"+numstr);
-  stage.setParameters( { backgroundColor: "white" } );
+  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"]
@@ -826,6 +910,7 @@ function display_model(numstr){
         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 );
@@ -916,8 +1001,7 @@ $(document).ready(function() {
   setTimeout(worker, 30000);
 });
 </script>
-{% endif %} 
-	
+{% endif %}	
 
 {% if task.type == "min" %}
 <script>
@@ -926,6 +1010,74 @@ window.addEventListener("resize",
      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([