def test_calc_offset_for_hkl(self):
NAME = 'test_calc_offset_for_hkl'
self.ubcalc.start_new(NAME)
self.ubcalc.set_lattice('latt', 1, 1, 1, 90, 90, 90)
self.ubcalc.set_U_manually(x_rotation(0))
for hklref, hkloff, pol_ref, az_ref, sc_ref in [
([0, 0, 1], [1, 1, 0], 90 * TORAD, -45 * TORAD, sqrt(2)),
([0, 0, 1], [-1, 0, 1], 45 * TORAD, 90 * TORAD, sqrt(2)),
([1, 0, 0], [1, 0, 2], atan2(2, 1), 90 * TORAD, sqrt(5)),
]:
pol, az, sc = self.ubcalc.calc_offset_for_hkl(hkloff, hklref)
matrixeq_(matrix([[pol_ref, az_ref, sc_ref]]),
matrix([[pol, az, sc]]))
def test_calc_hkl_offset(self):
NAME = 'test_calc_hkl_offset'
self.ubcalc.start_new(NAME)
self.ubcalc.set_lattice('latt', 1, 1, 1, 90, 90, 90)
self.ubcalc.set_U_manually(x_rotation(0))
hkloff_110 = self.ubcalc.calc_hkl_offset(0, 0, sqrt(2), 90. * TORAD,
-45 * TORAD)
hkloff_m101 = self.ubcalc.calc_hkl_offset(0, 0, sqrt(2), 45. * TORAD,
90 * TORAD)
alpha = atan2(2, 1)
hkloff_102 = self.ubcalc.calc_hkl_offset(sqrt(5), 0, 0, alpha,
90 * TORAD)
matrixeq_(matrix('1 1 0'), matrix(hkloff_110))
matrixeq_(matrix('-1 0 1'), matrix(hkloff_m101))
matrixeq_(matrix('1 0 2'), matrix(hkloff_102))
def calcNU(nu):
return x_rotation(nu)
def calcMU(mu_or_alpha):
return x_rotation(mu_or_alpha)
def calc_OMEGAH(omegah):
return x_rotation(omegah) # (41)
def calc_DELTA(delta):
return x_rotation(delta) # (39)
def calcMU(mu_or_alpha):
return x_rotation(mu_or_alpha)
def calcGAMMA(gamma):
return x_rotation(gamma)
def X(th_deg):
return x_rotation(th_deg * TORAD)
def calcGAMMA(gamma):
return x_rotation(gamma)
def calcALPHA(alpha):
return x_rotation(alpha)
def calc_OMEGAH(omegah):
return x_rotation(omegah) # (41)
def calc_DELTA(delta):
return x_rotation(delta) # (39)
def _calc_sample_angles_given_two_sample_and_reference(
self, samp_constraints, psi, theta, q_phi, n_phi):
"""Available combinations:
chi, phi, reference
mu, eta, reference,
chi=90, mu=0, reference
"""
N_phi = _calc_N(q_phi, n_phi)
THETA = z_rotation(-theta)
PSI = x_rotation(psi)
if 'chi' in samp_constraints and 'phi' in samp_constraints:
chi = samp_constraints['chi']
phi = samp_constraints['phi']
CHI = calcCHI(chi)
PHI = calcPHI(phi)
V = CHI * PHI * N_phi * PSI.T * THETA.T # (56)
xi = atan2(-V[2, 0], V[2, 2])
eta = atan2(-V[0, 1], V[1, 1])
mu = atan2(-V[2, 1], sqrt(V[2, 2] ** 2 + V[2, 0] ** 2))
elif 'mu' in samp_constraints and 'eta' in samp_constraints:
mu = samp_constraints['mu']
eta = samp_constraints['eta']
V = N_phi * PSI.T * THETA.T # (49)
bot = sqrt(sin(eta) ** 2 * cos(mu) ** 2 + sin(mu) ** 2)
chi_orig = (asin(-V[2, 1] / bot) -
atan2(sin(mu), (sin(eta) * cos(mu)))) # (52)
# Choose final chi solution here to obtain compatable xi and mu
# TODO: This temporary solution works only for one case used on i07
# Return a list of possible solutions?
if is_small(eta) and is_small(mu + pi / 2):
for chi in _generate_transformed_values(chi_orig):
if pi / 2 <= chi < pi:
break
else:
chi = chi_orig
a = sin(chi) * cos(eta)
b = sin(chi) * sin(eta) * sin(mu) - cos(chi) * cos(mu)
xi = atan2(V[2, 2] * a + V[2, 0] * b,
V[2, 0] * a - V[2, 2] * b) # (54)
a = sin(chi) * sin(mu) - cos(mu) * cos(chi) * sin(eta)
b = cos(mu) * cos(eta)
phi = atan2(V[1, 1] * a - V[0, 1] * b,
V[0, 1] * a + V[1, 1] * b) # (55)
# if is_small(mu+pi/2) and is_small(eta) and False:
# phi_general = phi
# # solved in extensions_to_yous_paper.wxm
# phi = atan2(V[1, 1], V[0, 1])
# logger.info("phi = %.3f or %.3f (std)",
# phi*TODEG, phi_general*TODEG )
elif 'chi' in samp_constraints and 'mu' in samp_constraints:
# derived in extensions_to_yous_paper.wxm
chi = samp_constraints['chi']
mu = samp_constraints['mu']
if not is_small(mu) and not is_small(chi - pi / 2):
raise Exception('The fixed chi, mu, psi/alpha/beta modes only '
' currently work with chi=90 and mu=0')
V = N_phi * PSI.T * THETA.T
eta = asin(-V[2, 1])
xi = atan2(V[2, 2], V[2, 0])
phi = -atan2(V[0, 1], V[1, 1])
else:
raise DiffcalcException(
'No code yet to handle this combination of 2 sample '
'constraints and one reference!:' + str(samp_constraints))
return xi, psi, mu, eta, chi, phi
def X(th_deg):
return x_rotation(th_deg * TORAD)
def calcNU(nu):
return x_rotation(nu)
def _calc_sample_angles_given_two_sample_and_reference(
self, samp_constraints, psi, theta, q_phi, n_phi):
"""Available combinations:
chi, phi, reference
mu, eta, reference,
chi=90, mu=0, reference
"""
N_phi = _calc_N(q_phi, n_phi)
THETA = z_rotation(-theta)
PSI = x_rotation(psi)
if 'chi' in samp_constraints and 'phi' in samp_constraints:
chi = samp_constraints['chi']
phi = samp_constraints['phi']
CHI = calcCHI(chi)
PHI = calcPHI(phi)
V = CHI * PHI * N_phi * PSI.T * THETA.T # (56)
xi = atan2(-V[2, 0], V[2, 2])
eta = atan2(-V[0, 1], V[1, 1])
mu = atan2(-V[2, 1], sqrt(V[2, 2] ** 2 + V[2, 0] ** 2))
elif 'mu' in samp_constraints and 'eta' in samp_constraints:
mu = samp_constraints['mu']
eta = samp_constraints['eta']
V = N_phi * PSI.T * THETA.T # (49)
bot = sqrt(sin(eta) ** 2 * cos(mu) ** 2 + sin(mu) ** 2)
chi_orig = (asin(-V[2, 1] / bot) -
atan2(sin(mu), (sin(eta) * cos(mu)))) # (52)
# Choose final chi solution here to obtain compatable xi and mu
# TODO: This temporary solution works only for one case used on i07
# Return a list of possible solutions?
if is_small(eta) and is_small(mu + pi / 2):
for chi in _generate_transformed_values(chi_orig):
if pi / 2 <= chi < pi:
break
else:
chi = chi_orig
a = sin(chi) * cos(eta)
b = sin(chi) * sin(eta) * sin(mu) - cos(chi) * cos(mu)
xi = atan2(V[2, 2] * a + V[2, 0] * b,
V[2, 0] * a - V[2, 2] * b) # (54)
a = sin(chi) * sin(mu) - cos(mu) * cos(chi) * sin(eta)
b = cos(mu) * cos(eta)
phi = atan2(V[1, 1] * a - V[0, 1] * b,
V[0, 1] * a + V[1, 1] * b) # (55)
# if is_small(mu+pi/2) and is_small(eta) and False:
# phi_general = phi
# # solved in extensions_to_yous_paper.wxm
# phi = atan2(V[1, 1], V[0, 1])
# logger.info("phi = %.3f or %.3f (std)",
# phi*TODEG, phi_general*TODEG )
elif 'chi' in samp_constraints and 'mu' in samp_constraints:
# derived in extensions_to_yous_paper.wxm
chi = samp_constraints['chi']
mu = samp_constraints['mu']
if not is_small(mu) and not is_small(chi - pi / 2):
raise Exception('The fixed chi, mu, psi/alpha/beta modes only '
' currently work with chi=90 and mu=0')
V = N_phi * PSI.T * THETA.T
eta = asin(-V[2, 1])
xi = atan2(V[2, 2], V[2, 0])
phi = -atan2(V[0, 1], V[1, 1])
else:
raise DiffcalcException(
'No code yet to handle this combination of 2 sample '
'constraints and one reference!:' + str(samp_constraints))
return xi, psi, mu, eta, chi, phi
def calcALPHA(alpha):
return x_rotation(alpha)