def addFile(self, filename):
"""Add a file to the trajectory instance. Currently only DCD files
are supported."""
if not isinstance(filename, str):
raise ValueError('filename must be a string')
if os.path.abspath(filename) in self._filenames:
raise IOError('{0:s} is already added to the trajectory'
.format(filename))
traj = openTrajFile(filename)
n_atoms = self._n_atoms
if n_atoms != 0 and n_atoms != traj.numAtoms():
raise IOError('{0:s} must have same number of atoms as previously '
'loaded files'.format(traj.getTitle()))
if self._n_files == 0:
self._trajectory = traj
self._title = traj.getTitle()
if n_atoms == 0:
self._n_atoms = traj.numAtoms()
self._coords = traj._coords
self._trajectories.append(traj)
self._n_csets += traj.numFrames()
self._n_files += 1
if self._ag is not None:
traj.setAtoms(self._ag)
def addFile(self, filename, **kwargs):
"""Add a file to the trajectory instance. Currently only DCD files
are supported."""
if not isinstance(filename, str):
raise ValueError('filename must be a string')
if os.path.abspath(filename) in self._filenames:
raise IOError(
'{0} is already added to the trajectory'.format(filename))
assert 'mode' not in kwargs, 'mode is an invalid keyword argument'
traj = openTrajFile(filename, **(kwargs or self._kwargs))
n_atoms = self._n_atoms
if n_atoms != 0 and n_atoms != traj.numAtoms():
raise IOError('{0} must have same number of atoms as '
'previously loaded files'.format(traj.getTitle()))
if self._n_files == 0:
self._trajectory = traj
self._title = traj.getTitle()
if n_atoms == 0:
self._n_atoms = traj.numAtoms()
self._coords = traj._coords
self._trajectories.append(traj)
self._n_csets += traj.numFrames()
self._n_files += 1
if self._ag is not None:
traj.setAtoms(self._ag)
