def test_getHKLsUsingFilter(self):
generator = ReflectionGenerator(self.crystalStructure)
hkls = generator.getHKLsUsingFilter(1.0, 10.0, ReflectionConditionFilter.StructureFactor)
self.assertEqual(len(hkls), 130)
# The 222 is gone now
self.assertFalse(V3D(2, 2, 2) in hkls)
def test_getHKLsUsingFilter(self):
generator = ReflectionGenerator(self.crystalStructure)
hkls = generator.getHKLsUsingFilter(1.0, 10.0, ReflectionConditionFilter.StructureFactor)
self.assertEqual(len(hkls), 130)
# The 222 is gone now
self.assertFalse(V3D(2, 2, 2) in hkls)
class StructFactor():
def __init__(self, cif_file, qrange=[1, 6], unique=False):
self.cif = cif_file
self.qrange = qrange
self.unique = unique
self.structf()
def structf(self):
sample_ws = CreateSampleWorkspace()
LoadCIF(sample_ws, self.cif)
self.sample = sample_ws.sample().getCrystalStructure()
self.generator = ReflectionGenerator(self.sample)
if self.unique == True:
hkls = self.generator.getUniqueHKLsUsingFilter(
self.qrange[0], self.qrange[1],
ReflectionConditionFilter.StructureFactor)
else:
hkls = self.generator.getHKLsUsingFilter(
self.qrange[0], self.qrange[1],
ReflectionConditionFilter.StructureFactor)
pg = self.sample.getSpaceGroup().getPointGroup()
df = pd.DataFrame(data=np.array(hkls), columns=list('hkl'))
df['d(A)'] = self.generator.getDValues(hkls)
df['F^2'] = self.generator.getFsSquared(hkls)
df['hkl'] = hkls
df['M'] = df['hkl'].map(lambda x: len(pg.getEquivalents(x)))
df['II_powder'] = df['F^2'] * df['M']
df['q'] = 2 * np.pi / df['d(A)']
df['qh'] = df['h'].map(lambda x: np.sign(x) * 2 * np.pi / self.
generator.getDValues([V3D(x, 0, 0)])[0])
df['qk'] = df['k'].map(lambda x: np.sign(x) * 2 * np.pi / self.
generator.getDValues([V3D(0, x, 0)])[0])
df['ql'] = df['l'].map(lambda x: np.sign(x) * 2 * np.pi / self.
generator.getDValues([V3D(0, 0, x)])[0])
self.data = df
