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 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)