我需要在输出文件中保留输入文件的格式，但是我的代码在枚举第二列的原子后没有正确执行。如何获得输入文件中的输出文件格式？
我的代码：
from collections import defaultdict
with open('output.gro', mode='w') as f1:
with open('input.gro', mode='r') as f2:
f2lines=f2.readlines()
f2line=int(f2lines[1])
f1.write ("Good gRace! Old Maple Actually Chews Slate\n")
f1.write (" %d\n" % f2line)
# print (" %d" % f2line)
counts = defaultdict(int)
for lines in f2lines:
if '1LIG' in lines:
column = lines.split()
counts[column[1]] += 1
# print column[1]+str(counts[column[1]])
f1.write (" %s %s %s %.3f %.3f %.3f\n" % (column[0], column[1]+str(counts[column[1]]), column[2], float(column[3]), float(column[4]), float(column[5])))
f1.write (" 0.00000 0.00000 0.00000\n")
输入文件：
Good gRace! Old Maple Actually Chews Slate
24
1LIG BR 1 1.430 -2.642 -1.020
1LIG CL 2 1.031 -2.291 -0.877
1LIG CL 3 1.626 -2.468 -0.811
1LIG S 4 1.132 -2.341 -0.478
1LIG P 5 1.175 -2.166 -0.553
1LIG O 6 1.239 -2.163 -0.702
1LIG O 7 1.280 -2.073 -0.470
1LIG O 8 1.051 -2.062 -0.570
1LIG C 9 1.282 -2.272 -0.774
1LIG C 10 1.195 -2.340 -0.859
1LIG C 11 1.414 -2.312 -0.760
1LIG C 12 1.460 -2.422 -0.832
1LIG C 13 1.242 -2.450 -0.931
1LIG C 14 1.374 -2.491 -0.918
1LIG C 15 1.400 -2.130 -0.420
1LIG C 16 0.917 -2.110 -0.557
1LIG H 17 1.481 -2.258 -0.693
1LIG H 18 1.174 -2.504 -0.998
1LIG H 19 1.481 -2.111 -0.491
1LIG H 20 1.387 -2.238 -0.408
1LIG H 21 1.425 -2.086 -0.324
1LIG H 22 0.916 -2.218 -0.569
1LIG H 23 0.855 -2.064 -0.634
1LIG H 24 0.879 -2.084 -0.458
0.00000 0.00000 0.0000
获得输出：
Good gRace! Old Maple Actually Chews Slate
24
1LIG BR1 1 1.430 -2.642 -1.020
1LIG CL1 2 1.031 -2.291 -0.877
1LIG CL2 3 1.626 -2.468 -0.811
1LIG S1 4 1.132 -2.341 -0.478
1LIG P1 5 1.175 -2.166 -0.553
1LIG O1 6 1.239 -2.163 -0.702
1LIG O2 7 1.280 -2.073 -0.470
1LIG O3 8 1.051 -2.062 -0.570
1LIG C1 9 1.282 -2.272 -0.774
1LIG C2 10 1.195 -2.340 -0.859
1LIG C3 11 1.414 -2.312 -0.760
1LIG C4 12 1.460 -2.422 -0.832
1LIG C5 13 1.242 -2.450 -0.931
1LIG C6 14 1.374 -2.491 -0.918
1LIG C7 15 1.400 -2.130 -0.420
1LIG C8 16 0.917 -2.110 -0.557
1LIG H1 17 1.481 -2.258 -0.693
1LIG H2 18 1.174 -2.504 -0.998
1LIG H3 19 1.481 -2.111 -0.491
1LIG H4 20 1.387 -2.238 -0.408
1LIG H5 21 1.425 -2.086 -0.324
1LIG H6 22 0.916 -2.218 -0.569
1LIG H7 23 0.855 -2.064 -0.634
1LIG H8 24 0.879 -2.084 -0.458
0.00000 0.00000 0.00000
所需的输出文件：
Good gRace! Old Maple Actually Chews Slate
24
1LIG BR1 1 1.430 -2.642 -1.020
1LIG CL1 2 1.031 -2.291 -0.877
1LIG CL2 3 1.626 -2.468 -0.811
1LIG S1 4 1.132 -2.341 -0.478
1LIG P1 5 1.175 -2.166 -0.553
1LIG O1 6 1.239 -2.163 -0.702
1LIG O2 7 1.280 -2.073 -0.470
1LIG O3 8 1.051 -2.062 -0.570
1LIG C1 9 1.282 -2.272 -0.774
1LIG C2 10 1.195 -2.340 -0.859
1LIG C3 11 1.414 -2.312 -0.760
1LIG C4 12 1.460 -2.422 -0.832
1LIG C5 13 1.242 -2.450 -0.931
1LIG C6 14 1.374 -2.491 -0.918
1LIG C7 15 1.400 -2.130 -0.420
1LIG C8 16 0.917 -2.110 -0.557
1LIG H1 17 1.481 -2.258 -0.693
1LIG H2 18 1.174 -2.504 -0.998
1LIG H3 19 1.481 -2.111 -0.491
1LIG H4 20 1.387 -2.238 -0.408
1LIG H5 21 1.425 -2.086 -0.324
1LIG H6 22 0.916 -2.218 -0.569
1LIG H7 23 0.855 -2.064 -0.634
1LIG H8 24 0.879 -2.084 -0.458
0.00000 0.00000 0.0000
答案 0 :(得分：0)
SQL> select 1 as one from dual;
ONE
----------
1
SQL> select 1 one from dual;
ONE
----------
1
SQL> select 1 one from dual d;
ONE
----------
1
SQL> select 1 one from dual as d;
select 1 one from dual as d
*
ERROR at line 1:
ORA-00933: SQL command not properly ended