def crystal_plane(hkl):
'''
return the geometric planes of the polyhedron, where the 32 point group is considered,
and the lattice parameter is taken as 0.4nm.
hkl: Miller indices of crystallographic planes.
'''
b1 = basis.cubic(0.4) # unit: nm
cc1 = CC.CrystalClass32()
latt = CrystalLattice(b1, cc1)
planes = []
number_planes = []
for index in hkl:
pf = latt.geometric_plane_family(index)
number_planes.append(len(pf))
planes.extend(pf)
return planes, number_planes
print("Duplicate plane family found:", p)
planes = [lattice.geometric_plane(p) for p in pf_int]
# set params. This is the additional argument that will be passed on to
# fmin_cobyla()
params = (ratio, number_planes, planes, volume_ref)
f = fmin_cobyla(_shape_f, distance_initial, args=params, cons=[], rhobeg=1.0e-1)
return f
# testing and debugging (not exhaustive)
if __name__=="__main__" :
import crystal_class as CC
import basis
from crystal_lattice import CrystalLattice
b1 = basis.cubic(0.4) # unit: nm
cc1 = CC.CrystalClass28()
latt = CrystalLattice(b1, cc1)
planes1 = []
number_planes1 = []
for index in [[1,2,3], [1,1,0], [2,1,0], [3,3,1], [1,0,0], [1,1,1]]:
pf = latt.geometric_plane_family(index)
number_planes1.append(len(pf))
planes1.extend(pf)
#set distances of the planes
ps_setd_mingled(number_planes1, planes1, [2.0, 2.0, 2.0, 2.0, 2.0, 2.0])
diameter = 10.0 # unit: nm
volume = 4.0/3.0*np.pi* (diameter*0.5)**3
else: # h!=0, k!=0, l!=0
return plane3d.through_3points(a1 / h, a2 / k, a3 / l)
def geometric_plane_family(self, hkl):
""" Returns a list of geometry planes in a crystal plane family.
hkl cannot be [0,0,0], otherwise a ValueError is raised."""
planes = []
for i in self.crystal_class.plane_family(hkl):
planes.append(self.geometric_plane(i))
return planes
# Test and debug
if __name__ == "__main__":
cubic_cell = basis.cubic(3.0)
cc1 = crystal_class.CrystalClass30()
lattice1 = CrystalLattice(cubic_cell, cc1)
for index in [
[1, 0, 0],
[1, 1, 0],
[1, 1, 1],
[2, 1, 0],
[3, 1, 1],
[3, 2, 1],
]:
family = lattice1.geometric_plane_family(index)
print index, "has", len(family), "faces, and they are:"
for f in family:
print f