我正在做什么的一些概述：我正在读取并解析具有非常特定格式的.cube文件，然后我想对解析后的数据进行一些操作，并以相同格式写出新文件。 / p>
我正在解析的文件如下：
apollo: {
search: {
query: () => contactSearchGQL,
variables() {
return {
searchText: this.searchText,
};
},
debounce: 300,
update(data) {
console.log("received data: " + JSON.stringify(data));
},
result({ data, loading, networkStatus }) {
console.log("We got some result!")
},
error(error) {
console.error('We\'ve got an error!', error)
},
prefetch() {
console.log("contact search, in prefetch");
if ( this.searchText == null ) return false;
return true;
},
},
},
出于问题的考虑，内容并不是很重要。
阅读后，我试图按原样写入文件，以便与“ diff”进行比较，以确保即时保持格式不变。我在执行过程中遇到了一些麻烦，因此我写文件的代码是（我用格式值播放但没有运气）：
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
产生以下输出：
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()
可以看到数据几乎相同，但是我在试图避免的行中进行了移动，最后一行的打印是X.XXXE-09而不是0.XXXE-08
不胜感激一些格式正确的帮助
谢谢
答案 0 :(得分：0)
我无法找到您想要的一种格式化打印方式。但是，我能做的最一般的方法如下：
首先，该函数将浮点数格式化为+ -0.XXXE-Y：
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
具有以下功能后，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