Enable test_hydrogenic_phixs()

Author: lukeshingles

artisatomic/test_artisatomic.py

@@ -47,61 +47,51 @@ def test_score_config_match():
     assert score_config_match("3d5    (2D ) 4p  v3Po", "3d5(b2D)4p_3Po") == 98
 
 
-def get_maxabs_elratio(a1, a2):
-    ratio = np.divide(a1, a2)
-    maxabsratio = ratio.max() - 1.0
-    maxabsratio = max(maxabsratio, 1 - ratio.min())
-    return maxabsratio
-
-
-# tests below are disabled because the atomic data needs to be downloaded and extracted somehow
-
-# def test_hydrogenic_phixs():
-#     import artisatomic.readhillierdata as rhd
-#     rhd.read_hyd_phixsdata()
-#
-#     lambda_angstrom = rhd.hc_in_ev_angstrom / (1.0 * u.rydberg.to('eV'))
-#     expected_n1 = np.array([
-#         [1.0,          6.30341644],
-#         [1.1,         4.88284569],
-#         [1.21,        3.77314939],
-#         [1.331,       2.90845266],
-#         [1.4641,      2.23644386],
-#         [1.61051,     1.71560775],
-#         [1.771561,    1.31303106],
-#         [1.9487171,   1.00268611],
-#         [2.1435888,   0.76405918],
-#         [2.35794768,  0.58102658]])
-#
-#     phixstable_nl = rhd.get_hydrogenic_nl_phixstable(lambda_angstrom, 1, 0, 0)
-#     assert get_maxabs_elratio(expected_n1, phixstable_nl[:10]) <= 0.01
-#
-#     phixstable_n = rhd.get_hydrogenic_n_phixstable(lambda_angstrom, 1)
-#     assert get_maxabs_elratio(expected_n1, phixstable_n[:10]) <= 0.01
-#
-#     lambda_angstrom = rhd.hc_in_ev_angstrom / (5 ** 2 * u.rydberg.to('eV'))
-#     expected_n5 = np.array([
-#         [2.50000000e+01,   5.91880525e-02],
-#         [2.75000000e+01,   4.48991991e-02],
-#         [3.02500000e+01,   3.40407216e-02],
-#         [3.32750000e+01,   2.57948374e-02],
-#         [3.66024999e+01,   1.95370282e-02],
-#         [4.02627499e+01,   1.47907913e-02],
-#         [4.42890249e+01,   1.11930170e-02],
-#         [4.87179274e+01,   8.46718091e-03],
-#         [5.35897201e+01,   6.40292666e-03],
-#         [5.89486921e+01,   4.84036618e-03]])
-#     phixstable_nl = rhd.get_hydrogenic_nl_phixstable(lambda_angstrom, 5, 0, 4)
-#     assert get_maxabs_elratio(expected_n5, phixstable_nl[:10]) <= 0.01
-#
-#     phixstable_n = rhd.get_hydrogenic_n_phixstable(lambda_angstrom, 5)
-#     assert get_maxabs_elratio(expected_n5, phixstable_n[:10]) <= 0.01
-
-# def test_artisatomic():
-#     artisatomic.main(output_folder='testoutput', nophixs=True)
-
-
-# if __name__ == "__main__":
-#     print('3d7b2Fe', interpret_configuration('3d7b2Fe'))
-#     print(reduce_configuration('3d6_3P2e'))
-#     test_hydrogenic_phixs()
+def test_hydrogenic_phixs():
+    ryd_to_ev = 13.605693122994232
+    import artisatomic.readhillierdata as rhd
+
+    rhd.read_hyd_phixsdata()
+
+    oneryd_lambda_angstrom = rhd.hc_in_ev_angstrom / ryd_to_ev
+    expected_n1 = np.array(
+        [
+            [1.0, 6.30341644],
+            [1.1, 4.88284569],
+            [1.21, 3.77314939],
+            [1.331, 2.90845266],
+            [1.4641, 2.23644386],
+            [1.61051, 1.71560775],
+            [1.771561, 1.31303106],
+            [1.9487171, 1.00268611],
+            [2.1435888, 0.76405918],
+            [2.35794768, 0.58102658],
+        ]
+    )
+
+    phixstable_nl = rhd.get_hydrogenic_nl_phixstable(oneryd_lambda_angstrom, 1, 0, 0)
+    assert np.allclose(expected_n1, phixstable_nl[:10], rtol=1e-3)
+
+    phixstable_n = rhd.get_hydrogenic_n_phixstable(oneryd_lambda_angstrom, 1)
+    assert np.allclose(expected_n1, phixstable_n[:10], rtol=1e-3)
+
+    oneryd_lambda_angstrom = rhd.hc_in_ev_angstrom / (5**2 * ryd_to_ev)
+    expected_n5 = np.array(
+        [
+            [2.50000000e01, 5.91880525e-02],
+            [2.75000000e01, 4.48991991e-02],
+            [3.02500000e01, 3.40407216e-02],
+            [3.32750000e01, 2.57948374e-02],
+            [3.66024999e01, 1.95370282e-02],
+            [4.02627499e01, 1.47907913e-02],
+            [4.42890249e01, 1.11930170e-02],
+            [4.87179274e01, 8.46718091e-03],
+            [5.35897201e01, 6.40292666e-03],
+            [5.89486921e01, 4.84036618e-03],
+        ]
+    )
+    phixstable_nl = rhd.get_hydrogenic_nl_phixstable(oneryd_lambda_angstrom, 5, 0, 4)
+    assert np.allclose(expected_n5, phixstable_nl[:10], rtol=1e-3)
+
+    phixstable_n = rhd.get_hydrogenic_n_phixstable(oneryd_lambda_angstrom, 5)
+    assert np.allclose(expected_n5, phixstable_n[:10], rtol=1e-3)