added AR functionality

app/dock-single.py

@@ -90,6 +90,16 @@ def bounding_box(receptor, residues):
     
     return {"size_x": SizeX, "size_y": SizeY, "size_z": SizeZ, "center_x": CenterX, "center_y": CenterY, "center_z": CenterZ}
 
+def get3DModel(protein,ligand):
+	import pymol2
+	session = pymol2.PyMOL()
+	session.start()
+	cmd = session.cmd
+	cmd.load(protein,"target")
+	cmd.load(ligand,"ligand")
+	cmd.save("model.gltf")
+	session.stop()
+
 def removeWater(pdbpath):
 	import pymol2
 	session = pymol2.PyMOL()
@@ -203,6 +213,7 @@ import os
 cd = os.getcwd()
 f = os.path.join(cd,"static/uploads")
 reportDirectory = os.path.join(f,"reports")
+modelDirectory = os.path.join(f,"3DModels")
 #t = os.path.join(f,"receptor",target)
 #r = os.path.join(f,"ligands",ligand)
 #c = os.path.join(f,"configs",config)
@@ -230,6 +241,10 @@ with tempfile.TemporaryDirectory() as directory:
 	zi = os.path.join(f,z)
 	make_archive(zi, 'zip', directory)
 	copyfile("report.pdf",os.path.join(reportDirectory,(str(jobID)+".pdf")))
+	get3DModel(pdbpath,"%s_out.pdbqt"%(records[4]))
+	copyfile("model.gltf",os.path.join(modelDirectory,(str(jobID)+".gltf")))
+	os.system("docker run -it --rm -v $(PWD):/usr/app leon/usd-from-gltf:latest model.gltf model.usdz")
+	copyfile("model.usdz",os.path.join(modelDirectory,(str(jobID)+".usdz")))
 	#copy(("Curie_Web_Result_"+str(jobID)),f)
 	email(zi)
 	#print((str(zi) + ".zip"))

app/templates/job_status.html

@@ -17,14 +17,30 @@
         border: none;
         overflow: hidden;
       }
+      model-viewer {
+        width: 100%;
+        height: 400px;
+    }
     </style>
 
     <p>A detailed zip file containing this PDF, along with all supporting files (configuration, pictures, protein-ligands e.t.c) to your email.</p>
+
+    <h3>AR Model</h3>
+
+    <section>
+        <script type="module" src="https://unpkg.com/@google/model-viewer/dist/model-viewer.js"></script>
+        <script nomodule src="https://unpkg.com/@google/model-viewer/dist/model-viewer-legacy.js"></script>
+        <model-viewer src={{AndroidModel}} ios-src={{iOSModel}}  ar="" auto-rotate="" camera-controls="" shadow-intensity="1" alt=”3D Model of your Docking Job”></model-viewer>
+    </section>
+
+
     <h3>PDF Report</h3>
     <section>
         <iframe src={{PDFReport}} id="report"></iframe>
     </section>
 
+    
+
 {% endif %}
 
     <section>

app/views.py

@@ -104,8 +104,10 @@ def status():
                 protein_name = r[6]
 
             PDFReport = "/static/uploads/reports/" + str(jobID) + ".pdf"
+            AndroidModel = "/static/uploads/3DModels/" + str(jobID) + ".gltf"
+            iOSModel = "/static/uploads/3DModels/" + str(jobID) + ".usdz"
 
-            return render_template('job_status.html',ID=jobID,pn=protein_name,ln=ligand_name,subDate=date,desc=description,status=done,PDFReport=PDFReport)
+            return render_template('job_status.html',ID=jobID,pn=protein_name,ln=ligand_name,subDate=date,desc=description,status=done,PDFReport=PDFReport,AndroidModel=AndroidModel,iOSModel=iOSModel)
         flash_errors(taskStatusForm)
     return render_template('job_status_form.html',form=taskStatusForm)