def test_functions3(self): """[summary] """ print("\n*****************************************************************") print("\n...Error1 : functions.dict_coordinates_xyz ") print("\n No se pone la etiqueta de 1 átomos") f = open("check_format1.xyz","w") f.write('6 \n') f.write(' \n') f.write('h 0.000 0.000 0.000\n') f.write('o 1.000 0.000 0.200\n') f.write(' 1.000 3.000 0.300\n') f.write('c 2.000 0.500 0.400\n') f.write('n 1.500 3.300 0.500\n') f.write('f 3.500 0.000 0.600') f.close() file_xyz = 'check_format1.xyz' df = pd.read_csv("check_format1.xyz", delim_whitespace=True, skiprows=2, header=None, names=["element", "x-coordinate", "y-coordinate", "z-coordinate"] ) df1 = fn.format_xyz(file_xyz) print('\n',df,'\n Descripción del Error \n ****',df1) # for i in range(6): # pd.testing.assert_series_equal(df1.iloc[1],df.iloc[1],check_dtype=False) os.remove(file_xyz)
def test_functions94(self): """[summary] """ print("\n*****************************************************************") print("\n...Error10 : functions.dict_coordinates_xyz ") print("\n Un columna más en las coordenadas de 1 átomo") f = open("check_format1.xyz","w") f.write('aaaa \n') f.write(' \n') f.write('Y 0.000 0.000 0.000\n') f.write('O 1.000 0.000 0.200\n') f.write('Sc 1.000 3.000 0.300 0.000 \n') f.write('C 2.000 0.500 0.400\n') f.write('N 1.500 3.300 0.500\n') f.write('Hg 3.500 0.000 0.600') f.close() df = pd.read_csv("check_format1.xyz", delim_whitespace=True, skiprows=2, header=None, names=["element", "x-coordinate", "y-coordinate", "z-coordinate"] ) file_xyz = 'check_format1.xyz' df1 = fn.format_xyz(file_xyz) print('\n',df,'\n Descripción del Error \n ****',df1) # for i in range(6): # pd.testing.assert_series_equal(df1.iloc[1],df.iloc[1],check_dtype=False) os.remove(file_xyz)
def test_functions2(self): """[summary] """ print("\n*****************************************************************") file_xyz = 'check_format.xyz' df = pd.read_csv("check_format.xyz", delim_whitespace=True, skiprows=2, header=None, names=["element", "x-coordinate", "y-coordinate", "z-coordinate"] ) os.remove(file_xyz) f = open("check_format.xyz","w") f.write('6 \n') f.write(' \n') f.write('h 0.000 0.000 0.000\n') f.write('o 1.000 0.000 0.200\n') f.write('hg 1.000 3.000 0.300\n') f.write('c 2.000 0.500 0.400\n') f.write('n 1.500 3.300 0.500\n') f.write('f 3.500 0.000 0.600') f.close() df1 = fn.format_xyz(file_xyz) diferencias = 0 for i in range(6): pd.testing.assert_series_equal(df1.iloc[1],df.iloc[1],check_dtype=False) print("\n...Ok : functions.dict_coordinates_xyz ") print("\n Acepta la lectura del simbolos atómico en minúscula,") print(" además los devuelve en el formato estandar")
def test_functions93(self): """[summary] """ print("\n*****************************************************************") f = open("check_format1.xyz","w") f.write('6 \n') f.write(' \n') f.write('Y 1 0.000 0.000\n') f.write('O 1.000 0.000 0.200\n') f.write('Sc 1.000 3.000 0.300\n') f.write('C 2.000 0.500 0.400\n') f.write('N 1.500 3.300 0.500\n') f.write('Hg 3.500 0.000 0.600') f.close() df = pd.read_csv("check_format1.xyz", delim_whitespace=True, skiprows=2, header=None, names=["element", "x-coordinate", "y-coordinate", "z-coordinate"] ) file_xyz = 'check_format1.xyz' df1 = fn.format_xyz(file_xyz) for i in range(6): pd.testing.assert_series_equal(df1.iloc[1],df.iloc[1],check_dtype=False) print("\n...Ok : functions.dict_coordinates_xyz ") print("\n Se aceptan coordenadas en enteros") os.remove(file_xyz)
def test_functions9(self): """[summary] """ print("\n*****************************************************************") print("\n...Error7 : functions.dict_coordinates_xyz ") print("\n Simbolo atómico no designado con mas de 2 caracteres") f = open("check_format1.xyz","w") f.write('6 \n') f.write(' \n') f.write('Y 0.000 0.000 0.000\n') f.write('O 1.000 0.000 0.200\n') f.write('Sc 1.000 3.000 0.300\n') f.write('C 2.000 0.500 0.400\n') f.write('N 1.500 3.300 0.500\n') f.write('Aeee 3.500 0.000 0.600') f.close() df = pd.read_csv("check_format1.xyz", delim_whitespace=True, skiprows=2, header=None, names=["element", "x-coordinate", "y-coordinate", "z-coordinate"] ) file_xyz = 'check_format1.xyz' df1 = fn.format_xyz(file_xyz) for i in range(6): pd.testing.assert_series_equal(df1.iloc[1],df.iloc[1],check_dtype=False) os.remove(file_xyz) print(' ...Ok : functions.dict_coordinates_xyz') print('*********WARNING**************') print('Se aceptan simbolos no designados a átomos con más de 3 caracteres')
def test_functions1(self): """[summary] """ print("\n*****************************************************************") file_xyz = 'check_format.xyz' df = pd.read_csv("check_format.xyz", delim_whitespace=True, skiprows=2, header=None, names=["element", "x-coordinate", "y-coordinate", "z-coordinate"] ) df1 = fn.format_xyz(file_xyz) for i in range(6): pd.testing.assert_series_equal(df1.iloc[1],df.iloc[1],check_dtype=False) print("\n...Ok : functions.dict_coordinates_xyz ") print("\n No hay problemas con la lectura del formato")