def test_force_finish(self):
import warnings
worker = ProgressReporter()
worker._progress_register(100)
# intentionally overshoot registered work
with warnings.catch_warnings(record=True) as cm:
worker._progress_update(101)
self.assertIn("more work than registered", cm[0].message[0])
worker._progress_force_finish()
def test_callback(self):
self.has_been_called = 0
def call_back(stage, progressbar, *args, **kw):
self.has_been_called += 1
assert isinstance(stage, int)
assert isinstance(progressbar, ProgressBar)
amount_of_work = 100
worker = ProgressReporter()
worker._progress_register(amount_of_work,
description="hard working",
stage=0)
worker.register_progress_callback(call_back, stage=0)
for _ in range(amount_of_work):
worker._progress_update(1, stage=0)
self.assertEqual(self.has_been_called, amount_of_work)
def frames_from_files(files,
top,
frames,
chunksize=1000,
stride=1,
verbose=False,
copy_not_join=None,
reader=None):
"""
Constructs a Trajectory object out of given frames collected from files (or given reader).
:param files: source files
:param top: topology file
:param frames: indices
:param chunksize:
:param stride:
:param verbose:
:param copy_not_join: not used
:param reader: if a reader is given, ignore files and top param!
:return: mdtra.Trajectory consisting out of frames indices.
"""
# Enforce topology to be a md.Topology object
if reader is None:
top = _enforce_top(top)
else:
if not reader.number_of_trajectories():
raise ValueError("need at least one trajectory file in reader.")
if isinstance(reader, FragmentedTrajectoryReader):
top = reader._readers[0][0].featurizer.topology
elif isinstance(reader, FeatureReader):
top = reader.featurizer.topology
else:
raise ValueError("unsupported reader (only md readers).")
stride = int(stride)
frames = np.array(frames)
# only one file, so we expect frames to be a one dimensional array
if isinstance(files, str):
files = [files]
if frames.ndim == 1:
# insert a constant column for file index
frames = np.insert(np.atleast_2d(frames),
0,
np.zeros_like(frames),
axis=0).T
if stride != 1:
frames[:, 1] *= int(stride)
if verbose:
log.info('A stride value of = %u was parsed, '
'interpreting "indexes" accordingly.' % stride)
# sort by file and frame index
sort_inds = np.lexsort((frames[:, 1], frames[:, 0]))
sorted_inds = frames[sort_inds]
assert len(sorted_inds) == len(frames)
file_inds_unique = np.unique(sorted_inds[:, 0])
# construct reader
if reader is None:
# filter out files, we would never read, because no indices are pointing to them
reader = source(np.array(files)[file_inds_unique].tolist(), top=top)
# re-map indices to reflect filtered files:
for itraj, c in zip(file_inds_unique, itertools.count(0)):
mask = sorted_inds[:, 0] == itraj
sorted_inds[mask, 0] = c
inds_to_check = np.arange(len(file_inds_unique))
else:
inds_to_check = file_inds_unique
# sanity check of indices
for itraj in inds_to_check:
inds_by_traj = sorted_inds[sorted_inds[:, 0] == itraj]
largest_ind_in_traj = np.max(inds_by_traj)
length = reader.trajectory_length(itraj)
if length < largest_ind_in_traj:
raise ValueError(
"largest specified index (%i * stride=%i * %i=%i) "
"is larger than trajectory length '%s' = %i" %
(largest_ind_in_traj / stride, largest_ind_in_traj / stride,
stride, largest_ind_in_traj, reader.filenames[itraj], length))
# we want the FeatureReader to return mdtraj.Trajectory objects
if isinstance(reader, FeatureReader):
reader._return_traj_obj = True
elif isinstance(reader, FragmentedTrajectoryReader):
for file in reader.filenames_flat:
r = reader.reader_by_filename(file)
if isinstance(r, FeatureReader):
r = [r]
for _r in r:
_r._return_traj_obj = True
it = reader.iterator(chunk=chunksize,
stride=sorted_inds,
return_trajindex=False)
reporter = ProgressReporter()
reporter._progress_register(it._n_chunks, description="collecting frames")
collected_frames = []
with it:
for x in it:
collected_frames.append(x)
reporter._progress_update(1)
reporter._progress_force_finish()
dest = _preallocate_empty_trajectory(top, len(frames))
i = 0
for chunk in collected_frames:
_copy_traj_attributes(dest, chunk, i)
i += len(chunk)
dest = dest.slice(sort_inds.argsort(), copy=False)
return dest