def test_stitch_l23(self):
self.l2_xanes.y[0] = 0.1
with warnings.catch_warnings(record=True) as w:
warnings.simplefilter("always")
XAS.stitch(self.l2_xanes, self.l3_xanes, 100, mode="L23")
self.assertEqual(len(w), 1)
self.assertIs(w[-1].category, UserWarning)
self.assertIn("jump", str(w[-1].message))
self.l2_xanes = XAS.from_dict(l2_xanes_dict)
l23 = XAS.stitch(self.l2_xanes, self.l3_xanes, 100, mode="L23")
self.assertIsInstance(l23, XAS)
self.assertEqual("L23", l23.edge)
self.assertAlmostEqual(min(l23.x), min(self.l3_xanes.x), 3)
self.assertAlmostEqual(max(l23.x), max(self.l3_xanes.x), 3)
self.assertTrue(np.greater_equal(l23.y, self.l2_xanes.y).all())
self.assertEqual(len(l23.x), 100)
self.l2_xanes.spectrum_type = "EXAFS"
self.assertRaises(ValueError,
XAS.stitch,
self.l2_xanes,
self.l3_xanes,
mode="L23")
self.l2_xanes.absorbing_element = Element("Pt")
self.assertRaises(ValueError,
XAS.stitch,
self.l2_xanes,
self.l3_xanes,
mode="L23")
self.assertRaises(ValueError,
XAS.stitch,
self.k_xanes,
self.l3_xanes,
mode="L23")
def test_stitch_xafs(self):
self.assertRaises(ValueError,
XAS.stitch,
self.k_xanes,
self.k_exafs,
mode="invalid")
xafs = XAS.stitch(self.k_xanes, self.k_exafs, mode="XAFS")
self.assertIsInstance(xafs, XAS)
self.assertEqual("XAFS", xafs.spectrum_type)
self.assertEqual(len(xafs.x), 500)
self.assertAlmostEqual(min(xafs.x), min(self.k_xanes.x), 2)
self.assertAlmostEqual(max(xafs.y), max(self.k_xanes.y), 2)
self.assertAlmostEqual(
xafs.x[np.argmax(np.gradient(xafs.y) / np.gradient(xafs.x))],
self.k_xanes.e0,
2,
)
self.assertRaises(ValueError,
XAS.stitch,
self.k_xanes,
self.l2_xanes,
mode="XAFS")
self.k_xanes.x = np.zeros(100)
self.assertRaises(ValueError, XAS.stitch, self.k_xanes, self.k_exafs)
self.k_xanes.absorbing_element = Element("Pt")
self.assertRaises(ValueError,
XAS.stitch,
self.k_xanes,
self.k_exafs,
mode="XAFS")
def test_stitch_l23(self):
l23 = XAS.stitch(self.l2_xanes, self.l3_xanes, 100, mode="L23")
self.assertIsInstance(l23, XAS)
self.assertEqual("L23", l23.edge)
self.assertAlmostEqual(min(l23.x), min(self.l3_xanes.x), 3)
self.assertAlmostEqual(max(l23.x), max(self.l2_xanes.x), 3)
self.assertTrue(np.greater_equal(l23.y, self.l2_xanes.y).all())
self.assertEqual(len(l23.x), 100)
self.l2_xanes.spectrum_type = "EXAFS"
self.assertRaises(ValueError,
XAS.stitch,
self.l2_xanes,
self.l3_xanes,
mode="L23")
self.l2_xanes.absorbing_element = Element("Pt")
self.assertRaises(ValueError,
XAS.stitch,
self.l2_xanes,
self.l3_xanes,
mode="L23")
self.assertRaises(ValueError,
XAS.stitch,
self.k_xanes,
self.l3_xanes,
mode="L23")