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)