问题
I have a list that looks like this
list_geo = [[5], ['Optimized energy: -39.726863484331 E_h'],
['C\t', '-1.795202\t', ' 0.193849\t', ' 0.019437'],
['H\t', '-0.728046\t', '0.337237\t', ' 0.135687'],
['H\t', '-2.044433\t', '-0.840614\t', ' 0.220592'],
['H\t', '-2.085087\t', ' 0.444715\t', '-0.993886'],
['H\t', '-2.323267\t', ' 0.834105\t', ' 0.714902']]
I want to write this to file outputfile
, and I tried to use
with open(outputfile, "w") as output_file:
output_file.write(list_geo)
But this does not work. Joining list_geo
also does not work. How can I save this?
回答1:
You need to use for loop
with open("path /of/op/file.txt", "w") as output_file:
for value in list_geo:
output_file.write(str(value))
回答2:
You can't write a list directly to file, but you can write a string/stream of characters.
Convert your list into a string and then write the string to the file
data = ['1','2']
data_string = ','.join(data) # create string and then store
with open('f.txt','w') as f:
f.write(data)
回答3:
I guess want to write every sublist of your list as one line.
Then this is what you need:
list_geo = [[5], ['Optimized energy: -39.726863484331 E_h'],
['C\t', '-1.795202\t', '0.193849\t', '0.019437'],
['H\t', '-0.728046\t', '0.337237\t', '0.135687'],
['H\t', '-2.044433\t', '-0.840614\t', '0.220592'],
['H\t', '-2.085087\t', '0.444715\t', '-0.993886'],
['H\t', '-2.323267\t', '0.834105\t', '0.714902']]
with open("file.txt", "w") as output_file:
for line in list_geo:
output_file.write("".join([str(i) for i in line]))
output_file.write("\n")
Content of file.txt
after running the script:
5
Optimized energy: -39.726863484331 E_h
C -1.795202 0.193849 0.019437
H -0.728046 0.337237 0.135687
H -2.044433 -0.840614 0.220592
H -2.085087 0.444715 -0.993886
H -2.323267 0.834105 0.714902
Explanation:
"".join()
takes a list of strings and just concatenates them together without spaces in between[str(i) for i in line]
converts every element in the list into string (needed only because you have the[5]
as the first sublist in your list)
Is there a way to preserve the extra space in positive number?
If you want to add formatting to your lines you better have the values as real numbers first, i.e. instead of ['C\t', '-1.795202\t', ' 0.193849\t', ' 0.019437']
you'd need ['C', -1.795202, 0.193849, 0.019437]
and then format them with e.g. "{}\t{:>9f}\t{:>9f}\t{:>9f}\n".format(*line)
.
If you somehow just get this list from a dirty source you cannot change, then you'd need to preprocess the line somehow, e.g. like this:
list_geo = [[5], ['Optimized energy: -39.726863484331 E_h'],
['C\t', '-1.795202\t', '0.193849\t', '0.019437'],
['H\t', '-0.728046\t', '0.337237\t', '0.135687'],
['H\t', '-2.044433\t', '-0.840614\t', '0.220592'],
['H\t', '-2.085087\t', '0.444715\t', '-0.993886'],
['H\t', '-2.323267\t', '0.834105\t', '0.714902']]
with open("file.txt", "w") as output_file:
for line in list_geo:
if len(line) == 4:
# treat first element as string, convert rest to float
line = [el.strip() if i == 0 else float(el) for i,el in enumerate(line)]
line_formatted = "{}\t{:>9f}\t{:>9f}\t{:>9f}\n".format(*line)
output_file.write(line_formatted)
else:
output_file.write("".join([str(i).strip(" ") for i in line]))
output_file.write("\n")
Which results in:
5
Optimized energy: -39.726863484331 E_h
C -1.795202 0.193849 0.019437
H -0.728046 0.337237 0.135687
H -2.044433 -0.840614 0.220592
H -2.085087 0.444715 -0.993886
H -2.323267 0.834105 0.714902
来源:https://stackoverflow.com/questions/47845258/how-write-a-list-of-list-to-file