我只得到第一个输入文件正确的输出，但我在我的第一个文件中有A，B，C，D链并获得正确的输出，在这种情况下，在第二个输入文件中没有c和d链在这种情况下，我们的代码是复制C和D的第一个文件数据的相同数据？而且我也无法增加这个ID：chainIDs = ['A'，'B'，'C'，'D']
我想搜索A到Z链ID，如果我用chainIDs = ['A'，'B'，'C'，'D']替换为chainIDs = ['A'，'B'，'C '，'D'，'E'，'F'，'G'，'H']。
如果输入文件中没有任何链ID，则代码只会忽略并继续其他链接。
显示错误：
f.write(d[chainID][atomIDs[i+j]]+ '\n')
KeyError: 'E'
脚本：
import os
d = {}
atomIDs = ['C4B', 'O4B', 'C1B', 'C2B', 'C3B', 'C4B', 'O4B', 'C1B']
chainIDs = ['A', 'B', 'C', 'D', 'E', 'F']
with open('filename.txt') as pdbline:
for line in pdbline:
filenames=line[:8]
with open(filenames) as pdbfile:
for line in map(str.rstrip, pdbfile):
if line[:6] != "HETATM":
continue
chainID = line[21:22]
atomID = line[13:16].strip()
if chainID not in chainIDs:
continue
if atomID not in atomIDs:
continue
try:
d[chainID][atomID] = line
except KeyError:
d[chainID] = {atomID: line}
n = 4
for chainID in chainIDs:
for i in range(len(atomIDs)-n+1):
for j in range(n):
f = open(filenames+'out.pdb', 'a')
f.write(d[chainID][atomIDs[i+j]]+ '\n')
f.close()
第一个输入文件：
HETATM15207 C4B NAD A 501 47.266 101.038 7.214 1.00 11.48 C
HETATM15208 O4B NAD A 501 46.466 100.713 8.371 1.00 11.48 O
HETATM15209 C3B NAD A 501 47.659 99.689 6.567 1.00 11.48 C
HETATM15211 C2B NAD A 501 46.447 98.835 6.988 1.00 11.48 C
HETATM15213 C1B NAD A 501 46.221 99.300 8.426 1.00 11.48 C
HETATM15252 C4B NAD B 501 36.455 115.053 36.671 1.00 11.25 C
HETATM15253 O4B NAD B 501 35.930 114.469 35.492 1.00 11.25 O
HETATM15254 C3B NAD B 501 35.307 115.837 37.367 1.00 11.25 C
HETATM15256 C2B NAD B 501 34.172 114.876 37.039 1.00 11.25 C
HETATM15258 C1B NAD B 501 34.524 114.613 35.551 1.00 11.25 C
HETATM15297 C4B NAD C 501 98.229 130.106 18.332 1.00 12.28 C
HETATM15298 O4B NAD C 501 98.083 131.545 18.199 1.00 12.28 O
HETATM15299 C3B NAD C 501 99.346 129.675 17.343 1.00 12.28 C
HETATM15301 C2B NAD C 501 100.220 130.922 17.375 1.00 12.28 C
HETATM15303 C1B NAD C 501 99.125 132.008 17.317 1.00 12.28 C
HETATM15342 C4B NAD D 501 77.335 156.939 25.788 1.00 11.99 C
HETATM15343 O4B NAD D 501 78.705 156.544 25.901 1.00 11.99 O
HETATM15344 C3B NAD D 501 77.106 158.059 26.824 1.00 11.99 C
HETATM15346 C2B NAD D 501 78.536 158.632 26.878 1.00 11.99 C
HETATM15348 C1B NAD D 501 79.351 157.345 26.900 1.00 11.99 C
第二个输入文件：
HETATM 2471 C4B NAD A 352 91.432 24.158 51.658 1.00 51.58 C
HETATM 2472 O4B NAD A 352 92.697 23.519 52.005 1.00 47.28 O
HETATM 2473 C3B NAD A 352 90.818 23.341 50.501 1.00 49.46 C
HETATM 2475 C2B NAD A 352 91.477 22.027 50.635 1.00 48.07 C
HETATM 2477 C1B NAD A 352 92.868 22.416 51.075 1.00 49.66 C
获取第二个文件的结果：
HETATM 2471 C4B NAD A 352 91.432 24.158 51.658 1.00 51.58 C
HETATM 2472 O4B NAD A 352 92.697 23.519 52.005 1.00 47.28 O
HETATM 2477 C1B NAD A 352 92.868 22.416 51.075 1.00 49.66 C
HETATM 2475 C2B NAD A 352 91.477 22.027 50.635 1.00 48.07 C
HETATM 2472 O4B NAD A 352 92.697 23.519 52.005 1.00 47.28 O
HETATM 2477 C1B NAD A 352 92.868 22.416 51.075 1.00 49.66 C
HETATM 2475 C2B NAD A 352 91.477 22.027 50.635 1.00 48.07 C
HETATM 2473 C3B NAD A 352 90.818 23.341 50.501 1.00 49.46 C
HETATM 2477 C1B NAD A 352 92.868 22.416 51.075 1.00 49.66 C
HETATM 2475 C2B NAD A 352 91.477 22.027 50.635 1.00 48.07 C
HETATM 2473 C3B NAD A 352 90.818 23.341 50.501 1.00 49.46 C
HETATM 2471 C4B NAD A 352 91.432 24.158 51.658 1.00 51.58 C
HETATM 2475 C2B NAD A 352 91.477 22.027 50.635 1.00 48.07 C
HETATM 2473 C3B NAD A 352 90.818 23.341 50.501 1.00 49.46 C
HETATM 2471 C4B NAD A 352 91.432 24.158 51.658 1.00 51.58 C
HETATM 2472 O4B NAD A 352 92.697 23.519 52.005 1.00 47.28 O
HETATM 2473 C3B NAD A 352 90.818 23.341 50.501 1.00 49.46 C
HETATM 2471 C4B NAD A 352 91.432 24.158 51.658 1.00 51.58 C
HETATM 2472 O4B NAD A 352 92.697 23.519 52.005 1.00 47.28 O
HETATM 2477 C1B NAD A 352 92.868 22.416 51.075 1.00 49.66 C
HETATM15252 C4B NAD B 501 36.455 115.053 36.671 1.00 11.25 C
HETATM15253 O4B NAD B 501 35.930 114.469 35.492 1.00 11.25 O
HETATM15258 C1B NAD B 501 34.524 114.613 35.551 1.00 11.25 C
HETATM15256 C2B NAD B 501 34.172 114.876 37.039 1.00 11.25 C
HETATM15253 O4B NAD B 501 35.930 114.469 35.492 1.00 11.25 O
HETATM15258 C1B NAD B 501 34.524 114.613 35.551 1.00 11.25 C
HETATM15256 C2B NAD B 501 34.172 114.876 37.039 1.00 11.25 C
HETATM15254 C3B NAD B 501 35.307 115.837 37.367 1.00 11.25 C
HETATM15258 C1B NAD B 501 34.524 114.613 35.551 1.00 11.25 C
HETATM15256 C2B NAD B 501 34.172 114.876 37.039 1.00 11.25 C
HETATM15254 C3B NAD B 501 35.307 115.837 37.367 1.00 11.25 C
HETATM15252 C4B NAD B 501 36.455 115.053 36.671 1.00 11.25 C
HETATM15256 C2B NAD B 501 34.172 114.876 37.039 1.00 11.25 C
HETATM15254 C3B NAD B 501 35.307 115.837 37.367 1.00 11.25 C
HETATM15252 C4B NAD B 501 36.455 115.053 36.671 1.00 11.25 C
HETATM15253 O4B NAD B 501 35.930 114.469 35.492 1.00 11.25 O
HETATM15254 C3B NAD B 501 35.307 115.837 37.367 1.00 11.25 C
HETATM15252 C4B NAD B 501 36.455 115.053 36.671 1.00 11.25 C
HETATM15253 O4B NAD B 501 35.930 114.469 35.492 1.00 11.25 O
HETATM15258 C1B NAD B 501 34.524 114.613 35.551 1.00 11.25 C
HETATM15297 C4B NAD C 501 98.229 130.106 18.332 1.00 12.28 C
HETATM15298 O4B NAD C 501 98.083 131.545 18.199 1.00 12.28 O
HETATM15303 C1B NAD C 501 99.125 132.008 17.317 1.00 12.28 C
HETATM15301 C2B NAD C 501 100.220 130.922 17.375 1.00 12.28 C
HETATM15298 O4B NAD C 501 98.083 131.545 18.199 1.00 12.28 O
HETATM15303 C1B NAD C 501 99.125 132.008 17.317 1.00 12.28 C
HETATM15301 C2B NAD C 501 100.220 130.922 17.375 1.00 12.28 C
HETATM15299 C3B NAD C 501 99.346 129.675 17.343 1.00 12.28 C
HETATM15303 C1B NAD C 501 99.125 132.008 17.317 1.00 12.28 C
HETATM15301 C2B NAD C 501 100.220 130.922 17.375 1.00 12.28 C
HETATM15299 C3B NAD C 501 99.346 129.675 17.343 1.00 12.28 C
HETATM15297 C4B NAD C 501 98.229 130.106 18.332 1.00 12.28 C
HETATM15301 C2B NAD C 501 100.220 130.922 17.375 1.00 12.28 C
HETATM15299 C3B NAD C 501 99.346 129.675 17.343 1.00 12.28 C
HETATM15297 C4B NAD C 501 98.229 130.106 18.332 1.00 12.28 C
HETATM15298 O4B NAD C 501 98.083 131.545 18.199 1.00 12.28 O
HETATM15299 C3B NAD C 501 99.346 129.675 17.343 1.00 12.28 C
HETATM15297 C4B NAD C 501 98.229 130.106 18.332 1.00 12.28 C
HETATM15298 O4B NAD C 501 98.083 131.545 18.199 1.00 12.28 O
HETATM15303 C1B NAD C 501 99.125 132.008 17.317 1.00 12.28 C
HETATM15342 C4B NAD D 501 77.335 156.939 25.788 1.00 11.99 C
HETATM15343 O4B NAD D 501 78.705 156.544 25.901 1.00 11.99 O
HETATM15348 C1B NAD D 501 79.351 157.345 26.900 1.00 11.99 C
HETATM15346 C2B NAD D 501 78.536 158.632 26.878 1.00 11.99 C
HETATM15343 O4B NAD D 501 78.705 156.544 25.901 1.00 11.99 O
HETATM15348 C1B NAD D 501 79.351 157.345 26.900 1.00 11.99 C
HETATM15346 C2B NAD D 501 78.536 158.632 26.878 1.00 11.99 C
HETATM15344 C3B NAD D 501 77.106 158.059 26.824 1.00 11.99 C
HETATM15348 C1B NAD D 501 79.351 157.345 26.900 1.00 11.99 C
HETATM15346 C2B NAD D 501 78.536 158.632 26.878 1.00 11.99 C
HETATM15344 C3B NAD D 501 77.106 158.059 26.824 1.00 11.99 C
HETATM15342 C4B NAD D 501 77.335 156.939 25.788 1.00 11.99 C
HETATM15346 C2B NAD D 501 78.536 158.632 26.878 1.00 11.99 C
HETATM15344 C3B NAD D 501 77.106 158.059 26.824 1.00 11.99 C
HETATM15342 C4B NAD D 501 77.335 156.939 25.788 1.00 11.99 C
HETATM15343 O4B NAD D 501 78.705 156.544 25.901 1.00 11.99 O
HETATM15344 C3B NAD D 501 77.106 158.059 26.824 1.00 11.99 C
HETATM15342 C4B NAD D 501 77.335 156.939 25.788 1.00 11.99 C
HETATM15343 O4B NAD D 501 78.705 156.544 25.901 1.00 11.99 O
HETATM15348 C1B NAD D 501 79.351 157.345 26.900 1.00 11.99 C
预期输出：我想按以下顺序打印当前输入文件中的所有链ID（仅显示链ID）：
HETATM 2471 C4B NAD A 352 91.432 24.158 51.658 1.00 51.58 C
HETATM 2472 O4B NAD A 352 92.697 23.519 52.005 1.00 47.28 O
HETATM 2477 C1B NAD A 352 92.868 22.416 51.075 1.00 49.66 C
HETATM 2475 C2B NAD A 352 91.477 22.027 50.635 1.00 48.07 C
HETATM 2472 O4B NAD A 352 92.697 23.519 52.005 1.00 47.28 O
HETATM 2477 C1B NAD A 352 92.868 22.416 51.075 1.00 49.66 C
HETATM 2475 C2B NAD A 352 91.477 22.027 50.635 1.00 48.07 C
HETATM 2473 C3B NAD A 352 90.818 23.341 50.501 1.00 49.46 C
HETATM 2477 C1B NAD A 352 92.868 22.416 51.075 1.00 49.66 C
HETATM 2475 C2B NAD A 352 91.477 22.027 50.635 1.00 48.07 C
HETATM 2473 C3B NAD A 352 90.818 23.341 50.501 1.00 49.46 C
HETATM 2471 C4B NAD A 352 91.432 24.158 51.658 1.00 51.58 C
HETATM 2475 C2B NAD A 352 91.477 22.027 50.635 1.00 48.07 C
HETATM 2473 C3B NAD A 352 90.818 23.341 50.501 1.00 49.46 C
HETATM 2471 C4B NAD A 352 91.432 24.158 51.658 1.00 51.58 C
HETATM 2472 O4B NAD A 352 92.697 23.519 52.005 1.00 47.28 O
HETATM 2473 C3B NAD A 352 90.818 23.341 50.501 1.00 49.46 C
HETATM 2471 C4B NAD A 352 91.432 24.158 51.658 1.00 51.58 C
HETATM 2472 O4B NAD A 352 92.697 23.519 52.005 1.00 47.28 O
HETATM 2477 C1B NAD A 352 92.868 22.416 51.075 1.00 49.66 C
答案 0 :(得分：0)
只需将输出循环更改为：
for chainID in chainIDs:
if chainID in d:
for atom_id in d[chainID]:
with open(filenames+'out.pdb', 'a') as f:
f.write(d[chainID][atom_id] + '\n')