def test_stog_real_space_function_setter(self):
stog = StoG()
stog.real_space_function = "GK(r)"
self.assertEqual(stog.real_space_function, "GK(r)")
self.assertEqual(stog.gr_title, "GK(r) Merged")
self.assertEqual(stog.real_space_function, "GK(r)")
self.assertEqual(stog.gr_ft_title, "GK(r) FT")
self.assertEqual(stog.gr_lorch_title, "GK(r) FT Lorched")
def test_stog_add_keen_gr_GKofR(self):
stog = StoG(**self.kwargs_for_stog_input)
stog.real_space_function = "GK(r)"
stog.files = self.kwargs_for_files['Files']
stog.read_all_data()
stog.merge_data()
stog.transform_merged()
r = stog.df_gr_master[stog.gr_title].index.values
gr = stog.df_gr_master[stog.gr_title].values
stog._add_keen_gr(r, gr)
self.assertTrue(stog.GKofR_title in stog.df_gr_master.columns)
def test_stog_transform_merged_for_nan_after_filter(self):
# Load S(Q) for Argon from test data
stog = StoG(**self.kwargs_for_stog_input)
stog.files = self.kwargs_for_files['Files']
stog.real_space_function = "GK(r)"
stog.read_all_data()
stog.merge_data()
stog.transform_merged()
self.assertFalse(
np.isnan(stog.df_sq_master[stog.sq_title].values).any())
self.assertFalse(
np.isnan(stog.df_gr_master[stog.gr_title].values).any())
def test_stog_apply_lorch_GofR(self):
# Number of decimal places for precision
places = 5
# Load S(Q) for Argon from test data
stog = StoG(**self.kwargs_for_stog_input)
stog.files = self.kwargs_for_files['Files']
stog.plot_flag = False
stog.real_space_function = "G(r)"
stog.read_all_data()
stog.merge_data()
stog.transform_merged()
q, sq, r, gr = stog.fourier_filter()
stog.apply_lorch(q, sq, r)
self.assertAlmostEqual(
stog.df_gr_master.iloc[self.real_space_first][stog.gr_lorch_title],
self.GofR_lorch_target[0],
places=places)
def test_stog_transform_merged_GKofR(self):
# Number of decimal places for precision
places = 2
# Load S(Q) for Argon from test data
stog = StoG(**self.kwargs_for_stog_input)
stog.files = self.kwargs_for_files['Files']
stog.real_space_function = "GK(r)"
stog.read_all_data()
stog.merge_data()
stog.transform_merged()
# Check GK(r) data against targets
self.assertAlmostEqual(
stog.df_gr_master.iloc[self.real_space_first].name,
self.real_xtarget,
places=places)
self.assertAlmostEqual(
stog.df_gr_master.iloc[self.real_space_first][stog.gr_title],
self.GKofR_target[0],
places=places)
def test_stog_real_space_function_exception(self):
stog = StoG()
with self.assertRaises(ValueError):
stog.real_space_function = "Dog"
