/usr/share/pyshared/ase/cluster/cubic.py is in python-ase 3.6.0.2515-1.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 | """
Function-like objects that creates cubic clusters.
"""
import numpy as np
from ase.data import reference_states as _refstate
from ase.cluster.factory import ClusterFactory
class SimpleCubicFactory(ClusterFactory):
spacegroup = 221
xtal_name = 'sc'
def get_lattice_constant(self):
"Get the lattice constant of an element with cubic crystal structure."
symmetry = _refstate[self.atomic_numbers[0]]['symmetry']
if symmetry != self.xtal_name:
raise ValueError, ("Cannot guess the %s " % (self.xtal_name,) +
"lattice constant of an element with crystal " +
"structure %s." % (symmetry,))
return _refstate[self.atomic_numbers[0]]['a']
def set_basis(self):
a = self.lattice_constant
if not isinstance(a, (int, float)):
raise ValueError("Improper lattice constant for %s crystal." % (xtal_name,))
self.lattice_basis = np.array([[a, 0., 0.],
[0., a, 0.],
[0., 0., a]])
self.resiproc_basis = self.get_resiproc_basis(self.lattice_basis)
SimpleCubic = SimpleCubicFactory()
class BodyCenteredCubicFactory(SimpleCubicFactory):
xtal_name = 'bcc'
atomic_basis = np.array([[0., 0., 0.],
[.5, .5, .5]])
BodyCenteredCubic = BodyCenteredCubicFactory()
class FaceCenteredCubicFactory(SimpleCubicFactory):
xtal_name = 'fcc'
atomic_basis = np.array([[0., 0., 0.],
[0., .5, .5],
[.5, 0., .5],
[.5, .5, 0.]])
FaceCenteredCubic = FaceCenteredCubicFactory()
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