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, :])