def makeCrystalLattice(self):
""" Create a crystal lattice in c from the fcc structure
"""
c = crystal()
a = self.a
n = self.n
# first the cube
for i in range(0, n):
for j in range(0, n):
for k in range(0, n):
c.addToLattice(latticePoint(self.cube[i][j][k], i * a, j * a, k * a))
# the X normal face atoms
for i in range(0, n):
for j in range(0, n - 1):
for k in range(0, n - 1):
c.addToLattice(latticePoint(self.fcx[i][j][k], i * a, j * a + a / 2, k * a + a / 2))
# the Y normal face atoms
for i in range(0, n - 1):
for j in range(0, n):
for k in range(0, n - 1):
c.addToLattice(latticePoint(self.fcy[i][j][k], i * a + a / 2, j * a, k * a + a / 2))
# the Z normal face atoms
for i in range(0, n - 1):
for j in range(0, n - 1):
for k in range(0, n):
c.addToLattice(latticePoint(self.fcz[i][j][k], i * a + a / 2, j * a + a / 2, k * a))
return c
def addOxygen(self,c):
a =self.a
aBy4 = a/4
n = self.n
for i in range(0,2*(n-1)):
for j in range(0,2*(n-1)):
for k in range(0,2*(n-1)):
c.addToLattice(latticePoint(8, aBy4 + i * a / 2,aBy4 + j * a / 2, aBy4+ k* a/2))
return c