def setUpClass(cls): cls.dv = DisVis() cls.gdv = DisVis() cls.gdv.queue = get_queue() receptor = PDB.fromfile(join('data', 'O14250.pdb')) ligand = PDB.fromfile(join('data', 'Q9UT97.pdb')) restraints = parse_restraints(join('data', 'restraints.dat'), receptor, ligand) rselect, lselect = parse_interaction_selection( join('data', 'selection.res'), receptor, ligand) # Identity rotation and rotation around z-axis rotations = np.asarray([[[1, 0, 0], [0, 1, 0], [0, 0, 1]], [[0, -1, 0], [1, 0, 0], [0, 0, 1]]], dtype=np.float64) cls.dv.receptor = receptor cls.gdv.receptor = receptor cls.dv.ligand = ligand cls.gdv.ligand = ligand cls.dv.distance_restraints = restraints cls.gdv.distance_restraints = restraints cls.dv.rotations = rotations cls.gdv.rotations = rotations cls.dv.occupancy_analysis = True cls.gdv.occupancy_analysis = True cls.dv.receptor_interaction_selection = rselect cls.dv.ligand_interaction_selection = lselect cls.gdv.receptor_interaction_selection = rselect cls.gdv.ligand_interaction_selection = lselect cls.dv._initialize() cls.dv._cpu_init() cls.gdv._initialize() cls.gdv._gpu_init()
def setUp(self): self.dv = DisVis() self.receptor = PDB.fromfile('data/single-atom.pdb') self.ligand = PDB.fromfile('data/single-atom.pdb')