def test__construct_df():
"""Test pandas dataframe construction"""
ppdb = PandasPDB()
dfs = ppdb._construct_df(three_eiy.splitlines())
assert set(dfs.keys()) == {'OTHERS', 'ATOM', 'ANISOU', 'HETATM'}
assert set(dfs['ATOM'].columns) == set(ATOM_DF_COLUMNS)
assert set(dfs['HETATM'].columns) == set(ATOM_DF_COLUMNS)
assert set(dfs['ANISOU'].columns) == set(ANISOU_DF_COLUMNS)
exp = pd.Series(np.array(['ATOM', 1, '', 'N', '', 'SER', '', 'A', 2, '', '',
2.527, 54.656, -1.667, 1.0, 52.73, '', '', 'N', None, 609]),
index=['record_name', 'atom_number', 'blank_1',
'atom_name', 'alt_loc', 'residue_name',
'blank_2', 'chain_id', 'residue_number',
'insertion', 'blank_3',
'x_coord', 'y_coord', 'z_coord',
'occupancy', 'b_factor', 'blank_4',
'segment_id', 'element_symbol',
'charge', 'line_idx'])
assert exp.equals(dfs['ATOM'].loc[0, :])
def test__construct_df():
"""Test pandas dataframe construction"""
ppdb = PandasPDB()
dfs = ppdb._construct_df(three_eiy.splitlines())
assert set(dfs.keys()) == {'OTHERS', 'ATOM', 'ANISOU', 'HETATM'}
assert set(dfs['ATOM'].columns) == set(ATOM_DF_COLUMNS)
assert set(dfs['HETATM'].columns) == set(ATOM_DF_COLUMNS)
assert set(dfs['ANISOU'].columns) == set(ANISOU_DF_COLUMNS)
exp = pd.Series(np.array([
'ATOM', 1, '', 'N', '', 'SER', '', 'A', 2, '', '', 2.527, 54.656,
-1.667, 1.0, 52.73, '', '', 'N', None, 609
]),
index=[
'record_name', 'atom_number', 'blank_1', 'atom_name',
'alt_loc', 'residue_name', 'blank_2', 'chain_id',
'residue_number', 'insertion', 'blank_3', 'x_coord',
'y_coord', 'z_coord', 'occupancy', 'b_factor',
'blank_4', 'segment_id', 'element_symbol', 'charge',
'line_idx'
])
assert exp.equals(dfs['ATOM'].loc[0, :])
