def check_single(name, cell):
c = Cell(cell)
lattice, _ = c.bravais()
name1 = lattice.name.lower()
ok = name.split('@')[0] == name1
print(name, '-->', name1, 'OK' if ok else 'ERR', c.cellpar())
assert ok
def check(f, *args, **kwargs):
axis = kwargs.pop('axis', 0)
try:
cell = f(*args, **kwargs).tocell()
except UnconventionalLattice:
return None
mycellpar = Cell(cell).cellpar()
#for iperm in range(3):
permutation = (np.arange(-3, 0) + axis) % 3
mycellpar = mycellpar.reshape(2, 3)[:, permutation].ravel()
if np.allclose(mycellpar, cellpar):
# Return bravais function as well as the bravais parameters
# that would reproduce the cell
d = dict(zip(f.parameters, args))
d.update(kwargs)
#if axis:
# d['cycle'] = axis
return f, d
def _variant_name(self, a, b, c, alpha, beta, gamma):
c = Cell.new([a, b, c, alpha, beta, gamma])
icellpar = Cell(c.reciprocal()).cellpar()
kangles = kalpha, kbeta, kgamma = icellpar[3:]
eps = self._eps
if abs(kgamma - 90) < eps:
if kalpha > 90 and kbeta > 90:
var = '2a'
elif kalpha < 90 and kbeta < 90:
var = '2b'
else:
# Is this possible? Maybe due to epsilon
assert 0, 'unexpected combination of angles'
elif all(kangles > 90): # and kgamma < min(kalpha, kbeta):
var = '1a'
elif all(kangles < 90): # and kgamma > max(kalpha, kbeta):
var = '1b'
else:
raise UnconventionalLattice(
'Reciprocal lattice has unexpected angles: kalpha={}, '
'kbeta={}, kgamma={}'.format(kalpha, kbeta, kgamma))
return 'TRI' + var
def _variant_name(self, a, b, c, alpha):
#from ase.geometry.cell import mclc
# okay, this is a bit hacky
# We need the same parameters here as when determining the points.
# Right now we just repeat the code:
check_mcl(a, b, c, alpha)
a2 = a * a
b2 = b * b
cosa = np.cos(alpha * _degrees)
sina = np.sin(alpha * _degrees)
sina2 = sina**2
cell = self.tocell()
lengths_angles = Cell(cell.reciprocal()).cellpar()
kgamma = lengths_angles[-1]
eps = self._eps
# We should not compare angles in degrees versus lengths with
# the same precision.
if abs(kgamma - 90) < eps:
variant = 2
elif kgamma > 90:
variant = 1
elif kgamma < 90:
num = b * cosa / c + b2 * sina2 / a2
if abs(num - 1) < eps:
variant = 4
elif num < 1:
variant = 3
else:
variant = 5
variant = 'MCLC' + str(variant)
return variant
def get_tri(kcellpar):
# We build the TRI lattices from cellpars of reciprocal cell
icell = Cell.fromcellpar(kcellpar)
cellpar = Cell(4 * icell.reciprocal()).cellpar()
return TRI(*cellpar)
def tocell(self, cycle=0):
cell = self._cell(**self._parameters)
if cycle:
index = (np.arange(3) + cycle) % 3
cell = cell[index]
return Cell(cell)
def check(name, cell):
cell = Cell(cell).array
#cell = Cell(cell).array
# Check all three positive permutations:
check_single(name + '@012', cell[[0, 1, 2]])