def test_write_0(): with XTCTrajectoryFile(fn_xtc) as f: xyz = f.read()[0] f = XTCTrajectoryFile(temp, 'w') f.write(xyz) f.close() with XTCTrajectoryFile(temp) as f: xyz2, time2, step2, box2 = f.read() eq(xyz, xyz2)
def test_write_0(tmpdir, fn_xtc): with XTCTrajectoryFile(fn_xtc) as f: xyz = f.read()[0] tmpfn = '{}/traj.xtc'.format(tmpdir) f = XTCTrajectoryFile(tmpfn, 'w') f.write(xyz) f.close() with XTCTrajectoryFile(tmpfn) as f: xyz2, time2, step2, box2 = f.read() eq(xyz, xyz2)
def main(argv): print('Importarray: ') print(trajectory.importarray) print('test for loading via gui:') print(trajectory.get_trajectory(argv[0], '')) print(trajectory.importarray) print('test for loading with command + struc&traj:') print(trajectory.get_trajectory(argv[0], argv[1])) print(trajectory.importarray) print('Extratest: Import mdtraj') try: import mdtraj print('success') except ImportError as e: print('error', e) print('Extratest: Import mdanalysis') try: import mdanalysis print('success') except ImportError as e: print('error', e) print('Extratest: mdtraj functionality') try: from mdtraj.formats import XTCTrajectoryFile xtc = XTCTrajectoryFile(argv[0], 'r') xtc_traj = xtc.read(n_frames=1) print('success:', xtc_traj) except Exception as ex: template = "An exception of type {0} occurred. Arguments:\n{1!r}" message = template.format(type(ex).__name__, ex.args) print(message, ex)