Question

我想添加更多段落但收到错误？我能够打印前三个段落，但我试图添加到更多段落获取错误。有人可以纠正吗？

输入文件：

HETATM10910  C4B NAD A 363      60.856 -58.575 149.282  1.00 40.44           C  
HETATM10911  O4B NAD A 363      61.320 -59.488 148.275  1.00 43.48           O  
HETATM10912  C3B NAD A 363      60.243 -57.426 148.473  1.00 40.37           C  
HETATM10914  C2B NAD A 363      60.167 -57.970 147.054  1.00 40.90           C  
HETATM10916  C1B NAD A 363      61.394 -58.766 147.056  1.00 43.29           C  
HETATM10954  C4B NAD B 363      41.496 -54.407 140.932  1.00 39.26           C  
HETATM10955  O4B NAD B 363      41.936 -54.715 139.568  1.00 41.96           O  
HETATM10956  C3B NAD B 363      42.061 -55.476 141.894  1.00 37.13           C  
HETATM10958  C2B NAD B 363      42.883 -56.336 140.942  1.00 38.13           C  
HETATM10960  C1B NAD B 363      42.233 -56.127 139.593  1.00 42.92           C

我想按照以下方式打印数据：

HETATM 3788  C4B NAI A 302      52.695  15.486   8.535  1.00 57.28           C  
HETATM 3789  O4B NAI A 302      52.258  14.631   7.456  1.00 56.26           O  
HETATM 3794  C1B NAI A 302      53.348  13.816   7.022  1.00 53.44           C 
HETATM 3792  C2B NAI A 302      54.537  14.748   7.190  1.00 50.93           C  

HETATM 3789  O4B NAI A 302      52.258  14.631   7.456  1.00 56.26           O  
HETATM 3794  C1B NAI A 302      53.348  13.816   7.022  1.00 53.44           C 
HETATM 3792  C2B NAI A 302      54.537  14.748   7.190  1.00 50.93           C 
HETATM 3790  C3B NAI A 302      54.225  15.525   8.465  1.00 52.99           C  

HETATM 3794  C1B NAI A 302      53.348  13.816   7.022  1.00 53.44           C 
HETATM 3792  C2B NAI A 302      54.537  14.748   7.190  1.00 50.93           C 
HETATM 3790  C3B NAI A 302      54.225  15.525   8.465  1.00 52.99           C  
HETATM 3788  C4B NAI A 302      52.695  15.486   8.535  1.00 57.28           C  

HETATM 3792  C2B NAI A 302      54.537  14.748   7.190  1.00 50.93           C 
HETATM 3790  C3B NAI A 302      54.225  15.525   8.465  1.00 52.99           C  
HETATM 3788  C4B NAI A 302      52.695  15.486   8.535  1.00 57.28           C  
HETATM 3789  O4B NAI A 302      52.258  14.631   7.456  1.00 56.26           O  

HETATM 3790  C3B NAI A 302      54.225  15.525   8.465  1.00 52.99           C  
HETATM 3788  C4B NAI A 302      52.695  15.486   8.535  1.00 57.28           C  
HETATM 3789  O4B NAI A 302      52.258  14.631   7.456  1.00 56.26           O  
HETATM 3794  C1B NAI A 302      53.348  13.816   7.022  1.00 53.44           C

同样的谎言，每个链。链ID可以是A到H. 代码：

import os
import sys

d = {}
chainIDs = ('A', 'B', 'C', 'D',)
atomIDs = ('C4B', 'O4B', 'C1B', 'C2B', 'C3B', 'C4B')
with open('1A7K.pdb') 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 chain, atoms in d.items():
for atom, line in atoms.items():
    for i in range(len(atom)-n+1):
        for j in range(n):
            print d[chain][atomIDs[i+j]]
        print

消息是：

runfile('C:/Users/Desktop/test_python_2.py', wdir='C:/Users/Desktop')

Answer 1

在您的代码中

for i in range(len(atomIDs)-n+1):
    for j in range(len(i)-n+1):
        for k in range(len((j))-n+1):
            for l in range(n):

您需要i和j的长度。这些是整数（从范围获得），并且当您收到状态时，int个对象没有这样的长度（至少就Python的len函数而言）。

你究竟想用这些for循环做什么？如果你想打印每个链和原子的每一行，那么下面的东西会起作用吗？

for chain, atoms in d.items():
    for atom, line in atoms.items():
        print line

我试图在python中打印一些预定义的序列

1 个答案: