def test_stog_transform_merged_default(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.read_all_data()
stog.merge_data()
stog.transform_merged()
# 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_title],
self.gofr_target[0],
places=places)
# Test if no dr defined
stog.dr = None
stog.transform_merged()
# 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_title],
self.gofr_target[0],
places=places)
def test_stog_read_all_data_assertion(self):
stog = StoG()
with self.assertRaises(AssertionError):
stog.read_all_data()
stog.files = list()
with self.assertRaises(AssertionError):
stog.read_all_data()
def test_stog_read_all_data_for_files_length(self):
# Load S(Q) for Argon from test data
stog = StoG()
stog.files = self.kwargs_for_files['Files']
stog.read_all_data()
# Check S(Q) data against targets
self.assertEqual(len(stog.files), len(self.kwargs_for_files['Files']))
def setUp(self):
super(TestStogPlottingDataFrameMethods, self).setUp()
stog = StoG(**self.kwargs_for_stog_input)
stog.files = self.kwargs_for_files['Files']
stog.read_all_data()
stog.merge_data()
stog.transform_merged()
self.stog = stog
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_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_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_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_merge_data_qsq_opts_offset(self):
# Number of decimal places for precision
places = 5
# Load S(Q) for Argon from test data
stog = StoG()
stog.files = self.kwargs_for_files['Files']
stog.read_all_data()
qsq_opts = {'Y': {'Offset': 1.0}}
# Test Q[S(Q)-1] scale
stog.merged_opts['Q[S(Q)-1]'] = qsq_opts
stog.merge_data()
self.assertAlmostEqual(
stog.df_sq_master.iloc[self.first][stog.qsq_minus_one_title],
qsq_opts['Y']['Offset'] + self.fq_target[0],
places=places)
def test_stog_merge_data(self):
# Number of decimal places for precision
places = 5
# Load S(Q) for Argon from test data
stog = StoG()
stog.files = self.kwargs_for_files['Files']
stog.read_all_data()
stog.merge_data()
# Check S(Q) data against targets
self.assertEqual(stog.df_sq_master.iloc[self.first].name,
self.reciprocal_xtarget)
self.assertAlmostEqual(
stog.df_sq_master.iloc[self.first][stog.sq_title],
self.sq_target[0],
places=places)
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_read_all_data(self):
# Number of decimal places for precision
places = 5
# Load S(Q) for Argon from test data
stog = StoG()
stog.files = self.kwargs_for_files['Files']
stog.read_all_data()
# Check S(Q) data against targets
self.assertEqual(stog.df_individuals.iloc[self.first].name,
self.reciprocal_xtarget)
for index in range(len(stog.files)):
self.assertAlmostEqual(
stog.df_individuals.iloc[self.first]['S(Q)_%d' % index],
self.sq_target[0],
places=places)
self.assertAlmostEqual(
stog.df_sq_individuals.iloc[self.first]['S(Q)_%d' % index],
self.sq_target[0],
places=places)