def P(self):
"""Returns the computed SOAP matrices for each GB in the collection.
"""
result = self.store.P
if len(result) == 0:
msg.info("The SOAP matrices haven't been computed yet. Use "
":meth:`soap`.")
return result
def Scatter(self):
"""Returns the computed Scatter vectors for each GB in the collection
"""
result = self.store.Scatter
if len(result) == 0:
msg.info("The Scatter vectors haven't been computed yet. Use "
":meth:`scatter`.")
return result
def load(self,
parser=None,
custids=None,
name=None,
fname=None,
**selectargs):
"""Loads the GBs from their files to create :class:`GrainBoundary`
objects.
.. note:: The :class:`GrainBoundary` objects are stored in this objects
dictionary (it inherits from :class:`~collections.OrderedDict`). Thus
:attr:`keys` are the `gbid` and :attr:`values` are the
:class:`GrainBoundary` instances, in the sorted order that they were
discovered.
.. note:: If 'coord' is not given as a selectarg, load will determine
and use the coordinate along the longest dimension.
Args:
parser: object used to parse the raw GB file. Defaults to
:class:`gblearn.lammps.Timestep`. Class should have a method `gb`
that constructs a :class:`GrainBoundary` instance.
custids (dict or str): if `dict`, keys are `str` GB ids and values
are the custom selection method to use. If `str`, then a TSV file
where the first column is GB id and the second is the custom
selection method to use.
name (str): unique id of external grain boundary
fname (str): filenme to the grain boundary file
..warning:: the filenmae automattically adds the root path
selectargs (dict): keyword arguments passed to `parser` when
isolating grain boundary atoms.
"""
if parser is None:
from gblearn.lammps import Timestep
parser = Timestep
if custids is not None and isinstance(custids, six.string_types):
rawids = np.loadtxt(custids, dtype=str).tolist()
custids = {g: m for g, m in enumerate(rawids)}
if fname is not None:
if name is None: # pragma: no cover
msg.info(
"Name not specified, using {} as unique identifier".format(
fname))
name = fname
gbpath = path.join(self.root, fname)
self.others[name] = self._parse_gb(gbpath, parser, **selectargs)
return
for gbid, gbpath in tqdm(self.gbfiles.items()):
if custids is not None and gbid in custids:
selectargs["method"] = custids[gbid]
self[gbid] = self._parse_gb(gbpath, parser, **selectargs)
def _find_gbs(self):
"""Finds all the GBs in the root directory using the regex.
"""
from os import walk
allfiles = []
for (dirpath, dirnames, filenames) in walk(self.root):
allfiles.extend(filenames)
break
for fname in sorted(allfiles, key=self._sortkey,
reverse=self._reverse):
if self._rxgbid is not None:
gbmatch = self._rxgbid.match(fname)
if gbmatch:
try:
gbid = gbmatch.group("gbid")
self.gbfiles[gbid] = path.join(self.root, fname)
except IndexError: # pragma: no cover
pass
else:
self.gbfiles[fname] = path.join(self.root, fname)
msg.info("Found {} grain boundaries.".format(len(self.gbfiles)))
