def __init__(self, outfilename, **kwargs):
super(GMSReader, self).__init__(outfilename, **kwargs)
# the filename has been parsed to be either b(g)zipped or not
self.outfile = util.anyopen(self.filename, 'r')
# note that, like for xtc and trr files, _n_atoms and _n_frames are used quasi-private variables
# to prevent the properties being recalculated
# this is because there is no indexing so the way it measures the number of frames is to read the whole file!
self._n_atoms = None
self._n_frames = None
self._runtyp = None
self.ts = self._Timestep(0) # need for properties initial calculations
# update runtyp property
self.runtyp
if not self.runtyp in ['optimize', 'surface']:
raise AttributeError('Wrong RUNTYP= '+self.runtyp)
self.ts = self._Timestep(self.n_atoms, **self._ts_kwargs)
# update n_frames property
self.n_frames
# Read in the first timestep
self._read_next_timestep()
def __init__(self, outfilename, **kwargs):
super(GMSReader, self).__init__(outfilename, **kwargs)
# the filename has been parsed to be either b(g)zipped or not
self.outfile = util.anyopen(self.filename)
# note that, like for xtc and trr files, _n_atoms and _n_frames are used quasi-private variables
# to prevent the properties being recalculated
# this is because there is no indexing so the way it measures the number of frames is to read the whole file!
self._n_atoms = None
self._n_frames = None
self._runtyp = None
self.ts = self._Timestep(0) # need for properties initial calculations
# update runtyp property
self.runtyp
if not self.runtyp in ['optimize', 'surface']:
raise AttributeError('Wrong RUNTYP= ' + self.runtyp)
self.ts = self._Timestep(self.n_atoms, **self._ts_kwargs)
# update n_frames property
self.n_frames
# Read in the first timestep
self._read_next_timestep()
def open_trajectory(self):
if not self.outfile is None:
raise IOError(errno.EALREADY, 'GMS file already opened', self.filename)
if not os.path.exists(self.filename):
# must check; otherwise might segmentation fault
raise IOError(errno.ENOENT, 'GMS file not found', self.filename)
self.outfile = util.anyopen(self.filename, 'r')
# reset ts
ts = self.ts
ts.frame = -1
return self.outfile
def open_trajectory(self):
if self.outfile is not None:
raise IOError(errno.EALREADY, 'GMS file already opened', self.filename)
if not os.path.exists(self.filename):
# must check; otherwise might segmentation fault
raise IOError(errno.ENOENT, 'GMS file not found', self.filename)
self.outfile = util.anyopen(self.filename, 'rt')
# reset ts
ts = self.ts
ts.frame = -1
return self.outfile
