def testAgainstI16Results(self):
self.ubcalc.start_new('cubcalc')
self.ubcalc.set_lattice('latt', 1, 1, 1, 90, 90, 90)
self.ubcalc.add_reflection(1, 0, 0, REF1a, EN1, '100', None)
self.ubcalc.add_reflection(0, 0, 1, REF1b, EN1, '001', None)
self.ubcalc.calculate_UB()
matrixeq_(self.ubcalc.UB, UB1)
def testAgainstI16Results(self):
self.ubcalc.start_new('cubcalc')
self.ubcalc.set_lattice('latt', 1, 1, 1, 90, 90, 90)
self.ubcalc.add_reflection(1, 0, 0, REF1a, EN1, '100', None)
self.ubcalc.add_reflection(0, 0, 1, REF1b, EN1, '001', None)
self.ubcalc.calculate_UB()
matrixeq_(self.ubcalc.UB, UB1)
def test_save_and_restore_ubcalc_with_manual_ub(self):
NAME = 'test_save_and_restore_ubcalc_with_manual_ub'
UB = matrix([[1, 2, 3], [4, 5, 6], [7, 8, 9]])
self.ubcalc.start_new(NAME)
self.ubcalc.set_UB_manually(UB)
matrixeq_(self.ubcalc.UB, UB)
self.ubcalc.start_new(NAME + '2')
self.ubcalc.load(NAME)
matrixeq_(self.ubcalc.UB, UB)
def test_save_and_restore_ubcalc_with_manual_ub(self):
NAME = 'test_save_and_restore_ubcalc_with_manual_ub'
UB = matrix([[1, 2, 3], [4, 5, 6], [7, 8, 9]])
self.ubcalc.start_new(NAME)
self.ubcalc.set_UB_manually(UB)
matrixeq_(self.ubcalc.UB, UB)
self.ubcalc.start_new(NAME + '2')
self.ubcalc.load(NAME)
matrixeq_(self.ubcalc.UB, UB)
def test_save_and_restore_ubcalc_with_UB_from_two_ref(self):
NAME = 'test_save_and_restore_ubcalc_with_UB_from_two_ref'
self.ubcalc.start_new(NAME)
self.ubcalc.set_lattice('latt', 1, 1, 1, 90, 90, 90)
self.ubcalc.add_reflection(1, 0, 0, REF1a, EN1, '100', None)
self.ubcalc.add_reflection(0, 0, 1, REF1b, EN1, '001', None)
matrixeq_(self.ubcalc.UB, UB1)
self.ubcalc.start_new(NAME + '2')
self.ubcalc.load(NAME)
matrixeq_(self.ubcalc.UB, UB1)
def test_save_and_restore_ubcalc_with_manual_u(self):
NAME = 'test_save_and_restore_ubcalc_with_manual_u'
U = matrix([[1, 2, 3], [4, 5, 6], [7, 8, 9]])
self.ubcalc.start_new(NAME)
self.ubcalc.set_lattice('latt', 1, 1, 1, 90, 90, 90)
self.ubcalc.set_U_manually(U)
matrixeq_(self.ubcalc.UB, U * 2 * pi)
self.ubcalc.start_new(NAME + '2')
self.ubcalc.load(NAME)
matrixeq_(self.ubcalc.UB, U * 2 * pi)
def test_save_and_restore_ubcalc_with_UB_from_one_ref(self):
NAME = 'test_save_and_restore_ubcalc_with_UB_from_one_ref'
self.ubcalc.start_new(NAME)
self.ubcalc.set_lattice('latt', 1, 1, 1, 90, 90, 90)
self.ubcalc.add_reflection(1, 0, 0, REF1a, EN1, '100', None)
self.ubcalc.calculate_UB_from_primary_only()
matrixeq_(self.ubcalc.UB, UB1, places=2)
self.ubcalc.start_new(NAME + '2')
self.ubcalc.load(NAME)
matrixeq_(self.ubcalc.UB, UB1, places=2)
def test_save_and_restore_ubcalc_with_UB_from_two_ref(self):
NAME = 'test_save_and_restore_ubcalc_with_UB_from_two_ref'
self.ubcalc.start_new(NAME)
self.ubcalc.set_lattice('latt', 1, 1, 1, 90, 90, 90)
self.ubcalc.add_reflection(1, 0, 0, REF1a, EN1, '100', None)
self.ubcalc.add_reflection(0, 0, 1, REF1b, EN1, '001', None)
matrixeq_(self.ubcalc.UB, UB1)
self.ubcalc.start_new(NAME + '2')
self.ubcalc.load(NAME)
matrixeq_(self.ubcalc.UB, UB1)
def test_save_and_restore_ubcalc_with_UB_from_one_ref(self):
NAME = 'test_save_and_restore_ubcalc_with_UB_from_one_ref'
self.ubcalc.start_new(NAME)
self.ubcalc.set_lattice('latt', 1, 1, 1, 90, 90, 90)
self.ubcalc.add_reflection(1, 0, 0, REF1a, EN1, '100', None)
self.ubcalc.calculate_UB_from_primary_only()
matrixeq_(self.ubcalc.UB, UB1, places=2)
self.ubcalc.start_new(NAME + '2')
self.ubcalc.load(NAME)
matrixeq_(self.ubcalc.UB, UB1, places=2)
def test_save_and_restore_ubcalc_with_manual_u(self):
NAME = 'test_save_and_restore_ubcalc_with_manual_u'
U = matrix([[1, 2, 3], [4, 5, 6], [7, 8, 9]])
self.ubcalc.start_new(NAME)
self.ubcalc.set_lattice('latt', 1, 1, 1, 90, 90, 90)
self.ubcalc.set_U_manually(U)
matrixeq_(self.ubcalc.UB, U * 2 * pi)
self.ubcalc.start_new(NAME + '2')
self.ubcalc.load(NAME)
matrixeq_(self.ubcalc.UB, U * 2 * pi)
def testAgainstResultsFromJan_27_2010(self):
self.ubcalc.start_new('test')
self.ubcalc.set_lattice('Si_5_5_12', 7.68, 53.48, 75.63, 90, 90, 90)
self.ubcalc.add_reflection(
Si_5_5_12_HKL0[0], Si_5_5_12_HKL0[1], Si_5_5_12_HKL0[2],
Si_5_5_12_REF0, 12.39842 / Si_5_5_12_WAVELENGTH, 'ref0', None)
self.ubcalc.add_reflection(
Si_5_5_12_HKL1[0], Si_5_5_12_HKL1[1], Si_5_5_12_HKL1[2],
Si_5_5_12_REF1, 12.39842 / Si_5_5_12_WAVELENGTH, 'ref1', None)
self.ubcalc.calculate_UB()
print "U: ", self.ubcalc.U
print "UB: ", self.ubcalc.UB
matrixeq_(self.ubcalc.U, Si_5_5_12_U_DIFFCALC)
def testAgainstResultsFromJan_27_2010(self):
self.ubcalc.start_new('test')
self.ubcalc.set_lattice('Pt531', 6.204, 4.806, 23.215, 90, 90, 49.8)
self.ubcalc.add_reflection(Pt531_HKL0[0], Pt531_HKL0[1], Pt531_HKL0[2],
Pt531_REF0, 12.39842 / Pt531_WAVELENGTH,
'ref0', None)
self.ubcalc.add_reflection(Pt531_HKL1[0], Pt531_HKL1[1], Pt531_HKL1[2],
Pt531_REF1, 12.39842 / Pt531_WAVELENGTH,
'ref1', None)
self.ubcalc.calculate_UB()
print "U: ", self.ubcalc.U
print "UB: ", self.ubcalc.UB
matrixeq_(self.ubcalc.U, Pt531_U_DIFFCALC)
def testAgainstResultsFromJan_27_2010(self):
self.ubcalc.start_new('test')
self.ubcalc.set_lattice('Si_5_5_12', 7.68, 53.48, 75.63, 90, 90, 90)
self.ubcalc.add_reflection(HKL0[0], HKL0[1], HKL0[2],
willmott_to_you_fixed_mu_chi(REF0), ENERGY,
'ref0', None)
self.ubcalc.add_reflection(HKL1[0], HKL1[1], HKL1[2],
willmott_to_you_fixed_mu_chi(REF1), ENERGY,
'ref1', None)
self.ubcalc.calculate_UB()
print "U: ", self.ubcalc.U
print "UB: ", self.ubcalc.UB
matrixeq_(self.ubcalc.U, U_DIFFCALC)
def testAgainstResultsFromJan_27_2010(self):
self.ubcalc.start_new('test')
self.ubcalc.set_lattice('Pt531', 6.204, 4.806, 23.215, 90, 90, 49.8)
self.ubcalc.add_reflection(
Pt531_HKL0[0], Pt531_HKL0[1], Pt531_HKL0[2], Pt531_REF0,
12.39842 / Pt531_WAVELENGTH, 'ref0', None)
self.ubcalc.add_reflection(
Pt531_HKL1[0], Pt531_HKL1[1], Pt531_HKL1[2], Pt531_REF1,
12.39842 / Pt531_WAVELENGTH, 'ref1', None)
self.ubcalc.calculate_UB()
print "U: ", self.ubcalc.U
print "UB: ", self.ubcalc.UB
matrixeq_(self.ubcalc.U, Pt531_U_DIFFCALC)
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 testAgainstResultsFromJan_27_2010(self):
self.ubcalc.start_new('test')
self.ubcalc.set_lattice('Si_5_5_12', 7.68, 53.48, 75.63, 90, 90, 90)
self.ubcalc.add_reflection(
HKL0[0], HKL0[1], HKL0[2], willmott_to_you_fixed_mu_chi(REF0),
ENERGY, 'ref0', None)
self.ubcalc.add_reflection(
HKL1[0], HKL1[1], HKL1[2], willmott_to_you_fixed_mu_chi(REF1),
ENERGY, 'ref1', None)
self.ubcalc.calculate_UB()
print "U: ", self.ubcalc.U
print "UB: ", self.ubcalc.UB
matrixeq_(self.ubcalc.U, U_DIFFCALC)
def testAgainstResultsFromJan_27_2010(self):
self.ubcalc.start_new('test')
self.ubcalc.set_lattice('Si_5_5_12', 7.68, 53.48, 75.63, 90, 90, 90)
self.ubcalc.add_reflection(Si_5_5_12_HKL0[0], Si_5_5_12_HKL0[1],
Si_5_5_12_HKL0[2], Si_5_5_12_REF0,
12.39842 / Si_5_5_12_WAVELENGTH, 'ref0',
None)
self.ubcalc.add_reflection(Si_5_5_12_HKL1[0], Si_5_5_12_HKL1[1],
Si_5_5_12_HKL1[2], Si_5_5_12_REF1,
12.39842 / Si_5_5_12_WAVELENGTH, 'ref1',
None)
self.ubcalc.calculate_UB()
print "U: ", self.ubcalc.U
print "UB: ", self.ubcalc.UB
matrixeq_(self.ubcalc.U, Si_5_5_12_U_DIFFCALC)
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 check(self, testname, hklref1, hklref2, expectedUMatrix):
self.addref(hklref1)
self.addref(hklref2)
matrixeq_(expectedUMatrix, self.ubcalc.U)
def check(self, testname, hklref, expectedUMatrix):
print testname
self.addref(hklref)
self.ubcalc.calculate_UB_from_primary_only()
matrixeq_(expectedUMatrix, self.ubcalc.U)
def check(self, testname, hklref1, hklref2, expectedUMatrix):
self.addref(hklref1)
self.addref(hklref2)
matrixeq_(expectedUMatrix, self.ubcalc.U)
def check(self, testname, hklref, expectedUMatrix):
print testname
self.addref(hklref)
self.ubcalc.calculate_UB_from_primary_only()
matrixeq_(expectedUMatrix, self.ubcalc.U)