def test_getFsSquared(self):
generator = ReflectionGenerator(self.crystalStructure)
hkls = generator.getUniqueHKLs(1.0, 10.0)
fsSquared = generator.getFsSquared(hkls)
self.assertEqual(len(fsSquared), len(hkls))
def test_getFsSquared(self):
generator = ReflectionGenerator(self.crystalStructure)
hkls = generator.getUniqueHKLs(1.0, 10.0)
fsSquared = generator.getFsSquared(hkls)
self.assertEqual(len(fsSquared), len(hkls))
def test_getUniqueHKLs(self):
generator = ReflectionGenerator(self.crystalStructure)
hkls = generator.getUniqueHKLs(1.0, 10.0)
self.assertEqual(len(hkls), 9)
self.assertTrue(V3D(2, 2, 2) in hkls)
self.assertFalse(V3D(1, 0, 0) in hkls)
def test_getUniqueHKLs(self):
generator = ReflectionGenerator(self.crystalStructure)
hkls = generator.getUniqueHKLs(1.0, 10.0)
self.assertEqual(len(hkls), 9)
self.assertTrue(V3D(2, 2, 2) in hkls)
self.assertFalse(V3D(1, 0, 0) in hkls)
def _update_distributions_and_weights(self):
crystal_structure = CrystalStructure(str(self._unit_cell), str(self._space_group), str(self._atoms))
reflection_generator = ReflectionGenerator(crystal_structure)
# Calculate all unique reflections within the specified resolution limits, including structure factors
unique_hkls = reflection_generator.getUniqueHKLs(self.d_min, self.d_max)
structure_factors = reflection_generator.getFsSquared(unique_hkls)
# Calculate multiplicities of the reflections
point_group = crystal_structure.getSpaceGroup().getPointGroup()
multiplicities = [len(point_group.getEquivalents(hkl)) for hkl in unique_hkls]
# Calculate weights as F^2 * multiplicity and normalize so that Sum(weights) = 1
weights = np.array([x * y for x, y in zip(structure_factors, multiplicities)])
self._parameter_lock.acquire()
self._peak_weights = weights / sum(weights)
d_values = reflection_generator.getDValues(unique_hkls)
self._peak_distributions = [partial(np.random.normal, loc=d, scale=self._relative_sigma * d) for d in d_values]
self._parameter_lock.release()
