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")
