def test_stog_fourier_filter_with_plot_flag(self, mock_show):
# 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 = True
stog.read_all_data()
stog.merge_data()
stog.transform_merged()
stog.fourier_filter()
mock_show.assert_called_with()
def setUp(self):
super(TestStogOutputDataFrameMethods, self).setUp()
stog = StoG(**self.kwargs_for_stog_input)
stog.plot_flag = False
stog.stem_name = "dog"
stog.files = self.kwargs_for_files['Files']
stog.read_all_data()
stog.merge_data()
stog.transform_merged()
self.stog = stog
def test_stog_get_lowR_mean_square(self):
# 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.read_all_data()
stog.merge_data()
stog.transform_merged()
q, sq, r, gr = stog.fourier_filter()
cost = stog._get_lowR_mean_square()
self.assertAlmostEqual(cost, self.lowR_target, places=7)
def test_stog_lowR_mean_square(self):
# 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.read_all_data()
stog.merge_data()
stog.transform_merged()
gr = stog.df_gr_master[stog.gr_title].values
cost = stog._lowR_mean_square(stog.dr, gr)
self.assertAlmostEqual(cost, self.lowR_target, places=7)
def test_stog_apply_lorch_default(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.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_fourier_filter_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.plot_flag = False
stog.read_all_data()
stog.merge_data()
stog.transform_merged()
stog.fourier_filter()
self.assertFalse(
np.isnan(stog.df_gr_master[stog.gr_title].values).any())
self.assertFalse(
np.isnan(stog.df_sq_master[stog.sq_title].values).any())
self.assertFalse(
np.isnan(stog.df_sq_master[stog._ft_title].values).any())
self.assertFalse(
np.isnan(stog.df_sq_master[stog.sq_ft_title].values).any())
def test_stog_fourier_filter_before_transform_merged_call(self):
# Number of decimal places for precision
places = 1
# 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.read_all_data()
stog.merge_data()
stog.fourier_filter()
# Check g(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_ft_title],
self.gofr_ff_target[0],
places=places)
def test_stog_plot_flag_exception(self):
stog = StoG()
with self.assertRaises(TypeError):
stog.plot_flag = 1.0