def atoms(self):
""" Returns ase.atoms.Atoms object. """
atoms = Atoms(cell=self.cell,
pbc=self.pbc,
info=self.info,
celldisp=self._celldisp.copy())
atoms.arrays = {}
for name, a in self.arrays.items():
atoms.arrays[name] = a.copy()
atoms.constraints = copy.deepcopy(self.constraints)
self._atoms = atoms
return self._atoms
def copy(self):
"""Return a copy."""
atoms = Atoms(cell=self.cell,
pbc=self.pbc,
info=self.info,
celldisp=self._celldisp.copy())
atoms.arrays = {}
for name, a in self.arrays.items():
atoms.arrays[name] = a.copy()
atoms.constraints = copy.deepcopy(self.constraints)
strc = self.__class__(atoms)
return strc