我只得到了第一个输入文件正确的输出,但是我在第一个文件中有一个,B,C,D链,并且得到了正确的输出,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,我们的代码复制了C和D的第一个文件数据的相同数据。?我也不能增加这个id:chainIDs=['A','B','C','D']
我想搜索A到Z链ID,如果我替换为chaineids=['A','B','C','D']to chainIDs=['A','B','C','D','F','G','H']。在
若输入文件中不存在任何链id,则代码只需忽略并为其他人继续。在
显示错误:
f.write(d[chainID][atomIDs[i+j]]+ '\n')
KeyError: 'E'
脚本:
^{pr2}$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
正在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
只需将输出循环更改为如下所示:
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