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')
