diff options
Diffstat (limited to 'app/dock-single.py')
| -rw-r--r-- | app/dock-single.py | 27 |
1 files changed, 26 insertions, 1 deletions
diff --git a/app/dock-single.py b/app/dock-single.py index be623f7..a94f3e9 100644 --- a/app/dock-single.py +++ b/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.dae") + session.stop() + def removeWater(pdbpath): import pymol2 session = pymol2.PyMOL() @@ -202,11 +212,13 @@ date = records[6] 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) import tempfile -from shutil import make_archive +from shutil import make_archive, copyfile import time with tempfile.TemporaryDirectory() as directory: @@ -228,6 +240,19 @@ with tempfile.TemporaryDirectory() as directory: z = "Curie_Web_Result_"+str(jobID) 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])) + os.system("collada2gltf -i model.dae -o model.gltf") + copyfile("model.gltf",os.path.join(modelDirectory,(str(jobID)+".gltf"))) + arch = os.popen("uname -m").read() + if "x86" in arch: + os.system("docker run -it --rm -v $(pwd):/usr/app leon/usd-from-gltf:latest model.gltf model.usdz") + elif "aarch64" in arch: + os.system("docker run -it --rm -v $(pwd):/usr/app navanchauhan/usd-from-gltf:latest model.gltf model.usdz") + try: + copyfile("model.usdz",os.path.join(modelDirectory,(str(jobID)+".usdz"))) + except: + print("Could not generate USDZ file") #copy(("Curie_Web_Result_"+str(jobID)),f) email(zi) #print((str(zi) + ".zip")) |