以与读取的格式相同的格式写入已解析的文件
writing a parsed file in the same format it was read
我在做什么的一些概述：我正在读取和解析一个具有非常特定格式的 .cube 文件，然后我想对解析的数据进行一些操作并以相同的格式写出新文件.
我正在解析的文件如下所示：
OT-RSH
Total Density
12 -9.448633 -9.448633 -3.779453
101 0.188973 0.000000 0.000000
101 0.000000 0.188973 0.000000
41 0.000000 0.000000 0.188973
6 6.000000 -1.869343 1.869343 0.000000
6 6.000000 0.684227 2.553571 0.000000
6 6.000000 2.553571 0.684227 0.000000
6 6.000000 1.869343 -1.869343 0.000000
6 6.000000 -0.684227 -2.553571 0.000000
6 6.000000 -2.553571 -0.684227 0.000000
1 1.000000 -3.340623 3.340623 0.000000
1 1.000000 1.222753 4.563376 0.000000
1 1.000000 4.563376 1.222753 0.000000
1 1.000000 3.340623 -3.340623 0.000000
1 1.000000 -1.222753 -4.563376 0.000000
1 1.000000 -4.563376 -1.222753 0.000000
0.43578E-08 0.48992E-08 0.54452E-08 0.59816E-08 0.64918E-08 0.69577E-08
0.73600E-08 0.76792E-08 0.78964E-08 0.79941E-08 0.79570E-08 0.77736E-08
0.74361E-08 0.69419E-08 0.62937E-08 0.54998E-08 0.45742E-08 0.35359E-08
对于问题而言，内容并不重要。
阅读后，我尝试按原样编写文件，以便与 "diff" 进行比较，以确保我保持原样的格式。我在这样做时遇到了一些麻烦，所以我编写文件的代码是（我玩过格式值但没有任何运气）：
with open(file_name, 'w') as output_file:
for line_num in range(6 + self.num_atoms):
if line_num == 0 or line_num == 1:
# comment line
output_file.write("{:s}".format(self.comments[line_num]))
if line_num == 2:
# number of total atoms, and the origin coordinates
output_file.write("{:4d} {:5.6f} {:5.6f} {:5.6f}\n".format(self.num_atoms, *self.origin))
if line_num == 3:
# number of x grid points and step size in x,y,z
output_file.write("{:4d} {:.6f} {:.6f} {:.6f}\n".format(self.num_x, *self.x))
if line_num == 4:
# number of y grid points and step size in x,y,z
output_file.write("{:4d} {:.6f} {:.6f} {:.6f}\n".format(self.num_y, *self.y))
if line_num == 5:
# number of z grid points and step size in x,y,z
output_file.write("{:4d} {:.6f} {:.6f} {:.6f}\n".format(self.num_z, *self.z))
if line_num in range(6, 6 + self.num_atoms):
# atomic number, charge and coordinates of the atom
output_file.write("{:4d}\t{:.6f} {:.6f} {:.6f} {:.6f}\n".format(self.atoms[line_num - 6],
self.atoms_charge[line_num - 6],
*self.atoms_xyz[line_num - 6]))
# the calculated quantity
for idx_x in range(self.num_x):
for idx_y in range(self.num_y):
for idx_z in range(self.num_z):
output_file.write("{:4e} ".format(self.calc_data[idx_x, idx_y, idx_z]))
if (np.mod(idx_z, 6) == 5): output_file.write("\n")
output_file.write("\n")
output_file.close()
产生以下输出：
OT-RSH
Total Density
12 -9.448633 -9.448633 -3.779453
101 0.188973 0.000000 0.000000
101 0.000000 0.188973 0.000000
41 0.000000 0.000000 0.188973
6 6.000000 -1.869343 1.869343 0.000000
6 6.000000 0.684227 2.553571 0.000000
6 6.000000 2.553571 0.684227 0.000000
6 6.000000 1.869343 -1.869343 0.000000
6 6.000000 -0.684227 -2.553571 0.000000
6 6.000000 -2.553571 -0.684227 0.000000
1 1.000000 -3.340623 3.340623 0.000000
1 1.000000 1.222753 4.563376 0.000000
1 1.000000 4.563376 1.222753 0.000000
1 1.000000 3.340623 -3.340623 0.000000
1 1.000000 -1.222753 -4.563376 0.000000
1 1.000000 -4.563376 -1.222753 0.000000
4.357800e-09 4.899200e-09 5.445200e-09 5.981600e-09 6.491800e-09 6.957700e-09
7.360000e-09 7.679200e-09 7.896400e-09 7.994100e-09 7.957000e-09 7.773600e-09
7.436100e-09 6.941900e-09 6.293700e-09 5.499800e-09 4.574200e-09 3.535900e-09
2.408700e-09 1.220100e-09 0.000000e+00 -1.220100e-09 -2.408700e-09 -3.535900e-09
-4.574200e-09 -5.499800e-09 -6.293700e-09 -6.941900e-09 -7.436100e-09 -7.773600e-09
可以看出数据几乎相同，但我试图避免的行发生了变化，而且最后一行的打印是 X.XXXE-09 而不是 0.XXXE- 08
将不胜感激一些帮助正确格式化它
谢谢
我没能找到一种方法来进行您想要的格式化打印。然而，我能做的最一般的方法如下：
首先，一个将浮点数格式化为 +-0.XXXE-Y:
的函数
def formatFloat(float_num):
"""
Format a float to be in the form 0.XXXX-E(Y-1) instead of X.XXXX-E(Y)
"""
zero_pad = ['','','0','00','000','0000','00000','000000','0000000','00000000']
neg_float_len = 12
pos_float_len = 11
if float_num == 0.0:
return "0.00000E+00"
neg_flag = True if (float_num < 0 ) else False
float_str = f"{float_num:.8n}"
original_exp=np.int(np.abs(np.floor(np.log10(np.abs(float_num)))))
exp_str = "e-0{:d}".format(original_exp)
desired_exp_str = "E+0{:d}".format(original_exp-1) if original_exp == 1 else "E-0{:d}".format(original_exp-1)
if original_exp <= 4:
float_str = float_str.replace("0","",original_exp)
if neg_flag:
float_str = float_str.replace("-", "-0") + exp_str
float_str = float_str.replace(exp_str,
"{:s}{:s}".format(zero_pad[neg_float_len-len(float_str)+1],exp_str))
else:
float_str = float_str.replace(".", "0.") + exp_str
float_str = float_str.replace(exp_str,
"{:s}{:s}".format(zero_pad[pos_float_len - len(float_str)+1], exp_str))
else:
if neg_flag:
if float_str[2] == "." and float_str.endswith(exp_str):
float_str = float_str.replace("-", "", 1)
float_str = "-0." + float_str.replace(".", "").replace(exp_str,
"{:s}{:s}".format(zero_pad[neg_float_len-len(float_str)-1],exp_str))
elif not float_str[2] == "." and float_str.endswith(exp_str):
float_str = float_str.replace("-", "", 1)
float_str = "-0." + float_str.replace(exp_str,"{:s}{:s}".format(zero_pad[neg_float_len - len(float_str) - 2], exp_str))
else:
if float_str[1] == "." and float_str.endswith(exp_str):
float_str = "0." + float_str.replace(".","").replace(exp_str,
"{:s}{:s}".format(zero_pad[pos_float_len-len(float_str)],exp_str))
elif not float_str[1] == "." and float_str.endswith(exp_str):
float_str = "0."+float_str.replace(exp_str,"{:s}{:s}".format(zero_pad[pos_float_len - len(float_str)-1],exp_str))
float_str = float_str.replace(exp_str, desired_exp_str)
return float_str
拥有以下功能后，您可以将代码更改为：
with open(file_name, 'w') as output_file:
for line_num in range(6 + self.num_atoms):
if line_num == 0 or line_num == 1:
# comment line
output_file.write("{:s}".format(self.comments[line_num]))
if line_num == 2:
# number of total atoms, and the origin coordinates
output_file.write("{:5d}".format(self.num_atoms))
for i in range(3):
if self.origin[i] < 0:
output_file.write(" {:.6f}".format(self.origin[i]))
else:
output_file.write(" {:.6f}".format(self.origin[i]))
output_file.write("\n")
# output_file.write("{:4d} {:5.6f} {:5.6f} {:5.6f}\n".format(self.num_atoms, *self.origin))
if line_num == 3:
# number of x grid points and step size in x,y,z
output_file.write("{:5d}".format(self.num_x))
for i in range(3):
if self.x[i] < 0:
output_file.write(" {:.6f}".format(self.x[i]))
else:
output_file.write(" {:.6f}".format(self.x[i]))
output_file.write("\n")
# output_file.write("{:4d} {:.6f} {:.6f} {:.6f}\n".format(self.num_x, *self.x))
if line_num == 4:
# number of y grid points and step size in x,y,z
output_file.write("{:5d}".format(self.num_y))
for i in range(3):
if self.y[i] < 0:
output_file.write(" {:.6f}".format(self.y[i]))
else:
output_file.write(" {:.6f}".format(self.y[i]))
output_file.write("\n")
# output_file.write("{:4d} {:.6f} {:.6f} {:.6f}\n".format(self.num_y, *self.y))
if line_num == 5:
# number of z grid points and step size in x,y,z
output_file.write("{:5d}".format(self.num_z))
for i in range(3):
if self.z[i] < 0:
output_file.write(" {:.6f}".format(self.z[i]))
else:
output_file.write(" {:.6f}".format(self.z[i]))
output_file.write("\n")
# output_file.write("{:4d} {:.6f} {:.6f} {:.6f}\n".format(self.num_z, *self.z))
if line_num in range(6, 6 + self.num_atoms):
# atomic number, charge and coordinates of the atom
output_file.write("{:5d}".format(self.atoms[line_num - 6]))
if self.atoms_charge[line_num - 6] < 0:
output_file.write(" {:.6f}".format(self.atoms[line_num - 6]))
else:
output_file.write(" {:.6f}".format(self.atoms[line_num - 6]))
temp = self.atoms_xyz[line_num - 6]
for i in range(3):
if temp[i] < 0:
output_file.write(" {:.6f}".format(temp[i]))
else:
output_file.write(" {:.6f}".format(temp[i]))
output_file.write("\n")
# output_file.write("{:4d}\t{:.6f} {:.6f} {:.6f} {:.6f}\n".format(self.atoms[line_num - 6],
# self.atoms_charge[line_num - 6],
# *self.atoms_xyz[line_num - 6]))
# the calculated quantity
for idx_x in range(self.num_x):
for idx_y in range(self.num_y):
for idx_z in range(self.num_z):
if (self.calc_data[idx_x, idx_y, idx_z] < 0):
output_file.write(" {:s}".format(formatFloat(self.calc_data[idx_x, idx_y, idx_z])))
else:
output_file.write(" {:s}".format(formatFloat(self.calc_data[idx_x, idx_y, idx_z])))
if (np.mod(idx_z, 6) == 5): output_file.write("\n")
output_file.write("\n")
output_file.close()
这将产生所需的输出
我在做什么的一些概述：我正在读取和解析一个具有非常特定格式的 .cube 文件，然后我想对解析的数据进行一些操作并以相同的格式写出新文件.
我正在解析的文件如下所示：
OT-RSH
Total Density
12 -9.448633 -9.448633 -3.779453
101 0.188973 0.000000 0.000000
101 0.000000 0.188973 0.000000
41 0.000000 0.000000 0.188973
6 6.000000 -1.869343 1.869343 0.000000
6 6.000000 0.684227 2.553571 0.000000
6 6.000000 2.553571 0.684227 0.000000
6 6.000000 1.869343 -1.869343 0.000000
6 6.000000 -0.684227 -2.553571 0.000000
6 6.000000 -2.553571 -0.684227 0.000000
1 1.000000 -3.340623 3.340623 0.000000
1 1.000000 1.222753 4.563376 0.000000
1 1.000000 4.563376 1.222753 0.000000
1 1.000000 3.340623 -3.340623 0.000000
1 1.000000 -1.222753 -4.563376 0.000000
1 1.000000 -4.563376 -1.222753 0.000000
0.43578E-08 0.48992E-08 0.54452E-08 0.59816E-08 0.64918E-08 0.69577E-08
0.73600E-08 0.76792E-08 0.78964E-08 0.79941E-08 0.79570E-08 0.77736E-08
0.74361E-08 0.69419E-08 0.62937E-08 0.54998E-08 0.45742E-08 0.35359E-08
对于问题而言，内容并不重要。
阅读后，我尝试按原样编写文件，以便与 "diff" 进行比较，以确保我保持原样的格式。我在这样做时遇到了一些麻烦，所以我编写文件的代码是（我玩过格式值但没有任何运气）：
with open(file_name, 'w') as output_file:
for line_num in range(6 + self.num_atoms):
if line_num == 0 or line_num == 1:
# comment line
output_file.write("{:s}".format(self.comments[line_num]))
if line_num == 2:
# number of total atoms, and the origin coordinates
output_file.write("{:4d} {:5.6f} {:5.6f} {:5.6f}\n".format(self.num_atoms, *self.origin))
if line_num == 3:
# number of x grid points and step size in x,y,z
output_file.write("{:4d} {:.6f} {:.6f} {:.6f}\n".format(self.num_x, *self.x))
if line_num == 4:
# number of y grid points and step size in x,y,z
output_file.write("{:4d} {:.6f} {:.6f} {:.6f}\n".format(self.num_y, *self.y))
if line_num == 5:
# number of z grid points and step size in x,y,z
output_file.write("{:4d} {:.6f} {:.6f} {:.6f}\n".format(self.num_z, *self.z))
if line_num in range(6, 6 + self.num_atoms):
# atomic number, charge and coordinates of the atom
output_file.write("{:4d}\t{:.6f} {:.6f} {:.6f} {:.6f}\n".format(self.atoms[line_num - 6],
self.atoms_charge[line_num - 6],
*self.atoms_xyz[line_num - 6]))
# the calculated quantity
for idx_x in range(self.num_x):
for idx_y in range(self.num_y):
for idx_z in range(self.num_z):
output_file.write("{:4e} ".format(self.calc_data[idx_x, idx_y, idx_z]))
if (np.mod(idx_z, 6) == 5): output_file.write("\n")
output_file.write("\n")
output_file.close()
产生以下输出：
OT-RSH
Total Density
12 -9.448633 -9.448633 -3.779453
101 0.188973 0.000000 0.000000
101 0.000000 0.188973 0.000000
41 0.000000 0.000000 0.188973
6 6.000000 -1.869343 1.869343 0.000000
6 6.000000 0.684227 2.553571 0.000000
6 6.000000 2.553571 0.684227 0.000000
6 6.000000 1.869343 -1.869343 0.000000
6 6.000000 -0.684227 -2.553571 0.000000
6 6.000000 -2.553571 -0.684227 0.000000
1 1.000000 -3.340623 3.340623 0.000000
1 1.000000 1.222753 4.563376 0.000000
1 1.000000 4.563376 1.222753 0.000000
1 1.000000 3.340623 -3.340623 0.000000
1 1.000000 -1.222753 -4.563376 0.000000
1 1.000000 -4.563376 -1.222753 0.000000
4.357800e-09 4.899200e-09 5.445200e-09 5.981600e-09 6.491800e-09 6.957700e-09
7.360000e-09 7.679200e-09 7.896400e-09 7.994100e-09 7.957000e-09 7.773600e-09
7.436100e-09 6.941900e-09 6.293700e-09 5.499800e-09 4.574200e-09 3.535900e-09
2.408700e-09 1.220100e-09 0.000000e+00 -1.220100e-09 -2.408700e-09 -3.535900e-09
-4.574200e-09 -5.499800e-09 -6.293700e-09 -6.941900e-09 -7.436100e-09 -7.773600e-09
可以看出数据几乎相同，但我试图避免的行发生了变化，而且最后一行的打印是 X.XXXE-09 而不是 0.XXXE- 08
将不胜感激一些帮助正确格式化它
谢谢
我没能找到一种方法来进行您想要的格式化打印。然而，我能做的最一般的方法如下：
首先，一个将浮点数格式化为 +-0.XXXE-Y:
的函数def formatFloat(float_num):
"""
Format a float to be in the form 0.XXXX-E(Y-1) instead of X.XXXX-E(Y)
"""
zero_pad = ['','','0','00','000','0000','00000','000000','0000000','00000000']
neg_float_len = 12
pos_float_len = 11
if float_num == 0.0:
return "0.00000E+00"
neg_flag = True if (float_num < 0 ) else False
float_str = f"{float_num:.8n}"
original_exp=np.int(np.abs(np.floor(np.log10(np.abs(float_num)))))
exp_str = "e-0{:d}".format(original_exp)
desired_exp_str = "E+0{:d}".format(original_exp-1) if original_exp == 1 else "E-0{:d}".format(original_exp-1)
if original_exp <= 4:
float_str = float_str.replace("0","",original_exp)
if neg_flag:
float_str = float_str.replace("-", "-0") + exp_str
float_str = float_str.replace(exp_str,
"{:s}{:s}".format(zero_pad[neg_float_len-len(float_str)+1],exp_str))
else:
float_str = float_str.replace(".", "0.") + exp_str
float_str = float_str.replace(exp_str,
"{:s}{:s}".format(zero_pad[pos_float_len - len(float_str)+1], exp_str))
else:
if neg_flag:
if float_str[2] == "." and float_str.endswith(exp_str):
float_str = float_str.replace("-", "", 1)
float_str = "-0." + float_str.replace(".", "").replace(exp_str,
"{:s}{:s}".format(zero_pad[neg_float_len-len(float_str)-1],exp_str))
elif not float_str[2] == "." and float_str.endswith(exp_str):
float_str = float_str.replace("-", "", 1)
float_str = "-0." + float_str.replace(exp_str,"{:s}{:s}".format(zero_pad[neg_float_len - len(float_str) - 2], exp_str))
else:
if float_str[1] == "." and float_str.endswith(exp_str):
float_str = "0." + float_str.replace(".","").replace(exp_str,
"{:s}{:s}".format(zero_pad[pos_float_len-len(float_str)],exp_str))
elif not float_str[1] == "." and float_str.endswith(exp_str):
float_str = "0."+float_str.replace(exp_str,"{:s}{:s}".format(zero_pad[pos_float_len - len(float_str)-1],exp_str))
float_str = float_str.replace(exp_str, desired_exp_str)
return float_str
拥有以下功能后，您可以将代码更改为：
with open(file_name, 'w') as output_file:
for line_num in range(6 + self.num_atoms):
if line_num == 0 or line_num == 1:
# comment line
output_file.write("{:s}".format(self.comments[line_num]))
if line_num == 2:
# number of total atoms, and the origin coordinates
output_file.write("{:5d}".format(self.num_atoms))
for i in range(3):
if self.origin[i] < 0:
output_file.write(" {:.6f}".format(self.origin[i]))
else:
output_file.write(" {:.6f}".format(self.origin[i]))
output_file.write("\n")
# output_file.write("{:4d} {:5.6f} {:5.6f} {:5.6f}\n".format(self.num_atoms, *self.origin))
if line_num == 3:
# number of x grid points and step size in x,y,z
output_file.write("{:5d}".format(self.num_x))
for i in range(3):
if self.x[i] < 0:
output_file.write(" {:.6f}".format(self.x[i]))
else:
output_file.write(" {:.6f}".format(self.x[i]))
output_file.write("\n")
# output_file.write("{:4d} {:.6f} {:.6f} {:.6f}\n".format(self.num_x, *self.x))
if line_num == 4:
# number of y grid points and step size in x,y,z
output_file.write("{:5d}".format(self.num_y))
for i in range(3):
if self.y[i] < 0:
output_file.write(" {:.6f}".format(self.y[i]))
else:
output_file.write(" {:.6f}".format(self.y[i]))
output_file.write("\n")
# output_file.write("{:4d} {:.6f} {:.6f} {:.6f}\n".format(self.num_y, *self.y))
if line_num == 5:
# number of z grid points and step size in x,y,z
output_file.write("{:5d}".format(self.num_z))
for i in range(3):
if self.z[i] < 0:
output_file.write(" {:.6f}".format(self.z[i]))
else:
output_file.write(" {:.6f}".format(self.z[i]))
output_file.write("\n")
# output_file.write("{:4d} {:.6f} {:.6f} {:.6f}\n".format(self.num_z, *self.z))
if line_num in range(6, 6 + self.num_atoms):
# atomic number, charge and coordinates of the atom
output_file.write("{:5d}".format(self.atoms[line_num - 6]))
if self.atoms_charge[line_num - 6] < 0:
output_file.write(" {:.6f}".format(self.atoms[line_num - 6]))
else:
output_file.write(" {:.6f}".format(self.atoms[line_num - 6]))
temp = self.atoms_xyz[line_num - 6]
for i in range(3):
if temp[i] < 0:
output_file.write(" {:.6f}".format(temp[i]))
else:
output_file.write(" {:.6f}".format(temp[i]))
output_file.write("\n")
# output_file.write("{:4d}\t{:.6f} {:.6f} {:.6f} {:.6f}\n".format(self.atoms[line_num - 6],
# self.atoms_charge[line_num - 6],
# *self.atoms_xyz[line_num - 6]))
# the calculated quantity
for idx_x in range(self.num_x):
for idx_y in range(self.num_y):
for idx_z in range(self.num_z):
if (self.calc_data[idx_x, idx_y, idx_z] < 0):
output_file.write(" {:s}".format(formatFloat(self.calc_data[idx_x, idx_y, idx_z])))
else:
output_file.write(" {:s}".format(formatFloat(self.calc_data[idx_x, idx_y, idx_z])))
if (np.mod(idx_z, 6) == 5): output_file.write("\n")
output_file.write("\n")
output_file.close()
这将产生所需的输出