def test_traj_iteration(): from pyxmolpp2 import PdbFile, TrjtoolDatFile as DatFile, Trajectory frame = PdbFile(os.environ["TEST_DATA_PATH"] + "/trjtool/GB1/run00001.pdb").frames()[0] assert frame.atoms.size > 0 datfile1 = DatFile(os.environ["TEST_DATA_PATH"] + "/trjtool/GB1/run00001.dat") datfile2 = DatFile(os.environ["TEST_DATA_PATH"] + "/trjtool/GB1/run00002.dat") trj = Trajectory(frame) trj.extend(datfile1) trj.extend(datfile2) assert trj.n_frames == datfile1.n_frames() + datfile2.n_frames() n = 0 stride = 50 for f in trj[::stride]: r = f.atoms[0].r n += 1 assert trj.n_frames // stride == n
def test_read_trjtool(): from pyxmolpp2 import PdbFile, TrjtoolDatFile frame = PdbFile(os.environ["TEST_DATA_PATH"] + "/trjtool/GB1/run00001.pdb").frames()[0] assert frame.atoms.size > 0 datfile = TrjtoolDatFile(os.environ["TEST_DATA_PATH"] + "/trjtool/GB1/run00001.dat") assert datfile.n_frames() == 1000 assert datfile.n_atoms() == frame.atoms.size datfile.advance(0) datfile.read_frame(0, frame)