def find_directions(self, directions, miller):
"""Find missing directions and miller indices from the specified ones.
Also handles the conversion of hexagonal-style 4-index notation to
the normal 3-index notation.
"""
directions = list(directions)
miller = list(miller)
if miller != [None, None, None]:
raise NotImplementedError(
'Specifying Miller indices of surfaces currently '
'broken for hexagonal crystals.')
for obj in (directions, miller):
for i in range(3):
if obj[i] is not None:
(a, b, c, d) = obj[i]
if a + b + c != 0:
raise ValueError(
("(%d,%d,%d,%d) is not a valid hexagonal Miller " +
"index, as the sum of the first three numbers " +
"should be zero.") % (a, b, c, d))
x = 4 * a + 2 * b
y = 2 * a + 4 * b
z = 3 * d
obj[i] = (x, y, z)
TriclinicFactory.find_directions(self, directions, miller)
def __init__(self, latticeconstant=(1, 60), e_base=0.25, **kwargs):
a = latticeconstant[0]
alpha = latticeconstant[1]
TriclinicFactory.__init__(latticeconstant={
'a': a,
'b': a,
'c': a,
'alpha': alpha,
'beta': alpha,
'gamma': alpha
})
raise Exception("Not implemented yet, don't want to do that")
def make_crystal_basis(self):
"Make the basis matrix for the crystal unit cell and the system unit cell."
# First convert the basis specification to a triclinic one
if type(self.latticeconstant) == type({}):
self.latticeconstant['beta'] = 90
self.latticeconstant['gamma'] = 90
else:
if len(self.latticeconstant) == 4:
self.latticeconstant = self.latticeconstant + (90, 90)
else:
raise ValueError, "Improper lattice constants for monoclinic crystal."
TriclinicFactory.make_crystal_basis(self)
def make_crystal_basis(self):
"Make the basis matrix for the crystal unit cell and the system unit cell."
# First convert the basis specification to a triclinic one
if isinstance(self.latticeconstant, type({})):
self.latticeconstant['beta'] = 90
self.latticeconstant['gamma'] = 90
else:
if len(self.latticeconstant) == 4:
self.latticeconstant = self.latticeconstant + (90,90)
else:
raise ValueError("Improper lattice constants for monoclinic crystal.")
TriclinicFactory.make_crystal_basis(self)
def make_crystal_basis(self):
"Make the basis matrix for the crystal unit cell and the system unit cell."
# First convert the basis specification to a triclinic one
if type(self.latticeconstant) == type({}):
self.latticeconstant['alpha'] = 90
self.latticeconstant['beta'] = 90
self.latticeconstant['gamma'] = 120
self.latticeconstant['b/a'] = 1.0
else:
if len(self.latticeconstant) == 2:
a,c = self.latticeconstant
self.latticeconstant = (a,a,c,90,90,120)
else:
raise ValueError, "Improper lattice constants for hexagonal crystal."
TriclinicFactory.make_crystal_basis(self)
def make_crystal_basis(self):
"Make the basis matrix for the crystal unit cell and the system unit cell."
# First convert the basis specification to a triclinic one
if isinstance(self.latticeconstant, type({})):
self.latticeconstant['alpha'] = 90
self.latticeconstant['beta'] = 90
self.latticeconstant['gamma'] = 120
self.latticeconstant['b/a'] = 1.0
else:
if len(self.latticeconstant) == 2:
a,c = self.latticeconstant
self.latticeconstant = (a,a,c,90,90,120)
else:
raise ValueError("Improper lattice constants for hexagonal crystal.")
TriclinicFactory.make_crystal_basis(self)
def find_directions(self, directions, miller):
"""Find missing directions and miller indices from the specified ones.
Also handles the conversion of hexagonal-style 4-index notation to
the normal 3-index notation.
"""
directions = list(directions)
miller = list(miller)
for obj in (directions,miller):
for i in range(3):
if obj[i] is not None:
(a,b,c,d) = obj[i]
x = 4*a + 2*b
y = 2*a + 4*b
z = 3*d
obj[i] = (x,y,z)
TriclinicFactory.find_directions(self, directions, miller)
def find_directions(self, directions, miller):
"""Find missing directions and miller indices from the specified ones.
Also handles the conversion of hexagonal-style 4-index notation to
the normal 3-index notation.
"""
directions = list(directions)
miller = list(miller)
for obj in (directions,miller):
for i in range(3):
if obj[i] is not None:
(a,b,c,d) = obj[i]
if a + b + c != 0:
raise ValueError(
("(%d,%d,%d,%d) is not a valid hexagonal Miller " +
"index, as the sum of the first three numbers " +
"should be zero.") % (a,b,c,d))
x = 4*a + 2*b
y = 2*a + 4*b
z = 3*d
obj[i] = (x,y,z)
TriclinicFactory.find_directions(self, directions, miller)
