def test_celldm_cryst_const():
cc = np.array([3, 4, 5, 30, 50, 123.0])
assrt(cc, celldm2cc(cc2celldm(cc)))
cc = np.array([3, 4, 5, 30, 50, 123.0])
assrt(cc, celldm2cc(cc2celldm(cc, fac=10), fac=0.1))
cc = [3, 3, 3, 90, 90, 90]
assrt(cc2celldm(cc), np.array([3, 1, 1, 0, 0, 0]))
cc = [3, 4, 5, 90, 90, 120]
assrt(cc2celldm(cc), np.array([3, 4 / 3., 5 / 3., 0, 0, -0.5]))
cc = [3, 4, 5, 90, 90, 120]
assrt(cc2celldm(cc, fac=10), np.array([30, 4 / 3., 5 / 3., 0, 0, -0.5]))
def test_celldm_cryst_const():
cc = np.array([3,4,5, 30, 50, 123.0])
assrt(cc, celldm2cc(cc2celldm(cc)))
cc = np.array([3,4,5, 30, 50, 123.0])
assrt(cc, celldm2cc(cc2celldm(cc, fac=10), fac=0.1))
cc = [3,3,3,90,90,90]
assrt(cc2celldm(cc), np.array([3,1,1,0,0,0]))
cc = [3,4,5, 90, 90, 120]
assrt(cc2celldm(cc),
np.array([3, 4/3., 5/3., 0,0, -0.5]))
cc = [3,4,5, 90, 90, 120]
assrt(cc2celldm(cc, fac=10),
np.array([30, 4/3., 5/3., 0,0, -0.5]))
def test_ibrav():
# bogus
aa = 3.0
bb = 4.0
cc = 5.0
alpha = 66*pi/180
beta = 77*pi/180
gamma = 88*pi/180
ibrav = 1
celldm = [aa] + [None]*5
ibrav2cell(ibrav, celldm)
ibrav = 2
celldm = [aa] + [None]*5
ibrav2cell(ibrav, celldm)
ibrav = 3
celldm = [aa] + [None]*5
ibrav2cell(ibrav, celldm)
ibrav = 4
celldm = [aa, None, cc/aa, None, None, None]
ibrav2cell(ibrav, celldm)
ibrav = 5
celldm = [aa, None, None, cos(alpha), None, None]
ibrav2cell(ibrav, celldm)
ibrav = 6
celldm = [aa, None, cc/aa, None, None, None]
ibrav2cell(ibrav, celldm)
ibrav = 7
celldm = [aa, None, cc/aa, None, None, None]
ibrav2cell(ibrav, celldm)
ibrav = 8
celldm = [aa, bb/aa, cc/aa, None, None, None]
ibrav2cell(ibrav, celldm)
ibrav = 9
celldm = [aa, bb/aa, cc/aa, None, None, None]
ibrav2cell(ibrav, celldm)
ibrav = 10
celldm = [aa, bb/aa, cc/aa, None, None, None]
ibrav2cell(ibrav, celldm)
ibrav = 11
celldm = [aa, bb/aa, cc/aa, None, None, None]
ibrav2cell(ibrav, celldm)
# celldm(4)=cos(ab) in doc!?
ibrav = 12
## celldm = [aa, bb/aa, cc/aa, cos(alpha), None, None]
celldm = [aa, bb/aa, cc/aa, None, None, cos(gamma)]
ibrav2cell(ibrav, celldm)
# celldm(4)=cos(ab) in doc!?
ibrav = 13
## celldm = [aa, bb/aa, cc/aa, cos(alpha), None, None]
celldm = [aa, bb/aa, cc/aa, None, None, cos(gamma)]
ibrav2cell(ibrav, celldm)
# WOHOO!
ibrav = 14
celldm = [aa, bb/aa, cc/aa, cos(alpha), cos(beta), cos(gamma)]
cell=ibrav2cell(ibrav, celldm)
np.testing.assert_array_almost_equal(cell,
crys.cc2cell(crys.celldm2cc(celldm)))
def test_ibrav():
# bogus
aa = 3.0
bb = 4.0
cc = 5.0
alpha = 66 * pi / 180
beta = 77 * pi / 180
gamma = 88 * pi / 180
ibrav = 1
celldm = [aa] + [None] * 5
ibrav2cell(ibrav, celldm)
ibrav = 2
celldm = [aa] + [None] * 5
ibrav2cell(ibrav, celldm)
ibrav = 3
celldm = [aa] + [None] * 5
ibrav2cell(ibrav, celldm)
ibrav = 4
celldm = [aa, None, cc / aa, None, None, None]
ibrav2cell(ibrav, celldm)
ibrav = 5
celldm = [aa, None, None, cos(alpha), None, None]
ibrav2cell(ibrav, celldm)
ibrav = 6
celldm = [aa, None, cc / aa, None, None, None]
ibrav2cell(ibrav, celldm)
ibrav = 7
celldm = [aa, None, cc / aa, None, None, None]
ibrav2cell(ibrav, celldm)
ibrav = 8
celldm = [aa, bb / aa, cc / aa, None, None, None]
ibrav2cell(ibrav, celldm)
ibrav = 9
celldm = [aa, bb / aa, cc / aa, None, None, None]
ibrav2cell(ibrav, celldm)
ibrav = 10
celldm = [aa, bb / aa, cc / aa, None, None, None]
ibrav2cell(ibrav, celldm)
ibrav = 11
celldm = [aa, bb / aa, cc / aa, None, None, None]
ibrav2cell(ibrav, celldm)
# celldm(4)=cos(ab) in doc!?
ibrav = 12
## celldm = [aa, bb/aa, cc/aa, cos(alpha), None, None]
celldm = [aa, bb / aa, cc / aa, None, None, cos(gamma)]
ibrav2cell(ibrav, celldm)
# celldm(4)=cos(ab) in doc!?
ibrav = 13
## celldm = [aa, bb/aa, cc/aa, cos(alpha), None, None]
celldm = [aa, bb / aa, cc / aa, None, None, cos(gamma)]
ibrav2cell(ibrav, celldm)
# WOHOO!
ibrav = 14
celldm = [aa, bb / aa, cc / aa, cos(alpha), cos(beta), cos(gamma)]
cell = ibrav2cell(ibrav, celldm)
np.testing.assert_array_almost_equal(cell,
crys.cc2cell(crys.celldm2cc(celldm)))