Question

我正在努力寻找一种有效的搜索文件的方法，然后在该文件中输出特定数量的行。所以，让我们说我有一个名为＆＃34; mc_coordinates＆＃34;我想从中提取信息。它详细说明了给定＆＃34;步骤＆＃34;中原子的坐标。该文件的组织方式如下：

         235
     INITIAL BOX 1, STEP 1
        C        12.7908790847        2.8828150218        1.1868087958
        F        11.8993427046        1.8104266120        1.3121312895
        F        13.8944796514        2.3931204072        0.4205213241
        H        12.2211496090        3.7216596131        0.7243429292
        H        13.2020314728        3.1740947812        2.1515988338
        C        12.7759828577        3.6624296172       15.2649736115
        F        11.9718262161        4.3758674409       16.1755975367
        F        12.3319038697        2.3994507343       15.0709447687
        H        12.7017245825        4.2254002044       14.2724601980
        H        13.8483690007        3.6371660190       15.6480138479

澄清：INITIAL BOX（STEP NUMBER）。在每个＆＃34;步骤＆＃34;，我们记录每个原子的位置。我的问题是我只对48的倍数的步骤感兴趣，因为这些是我有兴趣观察的坐标。所以，这意味着我必须开发以下代码：

1）查找＆＃39; INITIAL BOX 1＆＃39;。

2）在此INITAL BOX STEP＃行之前的行，在本例中为235，并将其除以5并输出此信息

3）打印每个原子坐标，以＆＃39; C＆＃39;直到我在＆＃39; INITIAL BOX 2＆＃39;

之前的行中找到唯一的数字

4）然后我需要再次搜索我的文件＆＃34; INITIAL BOX 49＆＃34;并且基本上重复步骤2，取数字，除以5，输出此信息，并打印/输出所有坐标，直到我达到＆＃34; INITIAL BOX 50＆＃34;之前的单个数字。

这个过程重复约600次。这就是我到目前为止所做的：

 fo = open("mc_coordinates")
 lines = fo.readlines()
 for line in lines:
        print lines.find(INITIAL)

但是这给了我错误，甚至没有开始做我需要的工作。任何提示或帮助将不胜感激！谢谢！编辑：示例输出

        47     # which is 235/5
        C        12.7908790847        2.8828150218        1.1868087958
        F        11.8993427046        1.8104266120        1.3121312895
        F        13.8944796514        2.3931204072        0.4205213241
        H        12.2211496090        3.7216596131        0.7243429292
        H        13.2020314728        3.1740947812        2.1515988338
        C        12.7759828577        3.6624296172       15.2649736115
        F        11.9718262161        4.3758674409       16.1755975367
        F        12.3319038697        2.3994507343       15.0709447687
        H        12.7017245825        4.2254002044       14.2724601980
        H        13.8483690007        3.6371660190       15.6480138479

@Bharadwa代码产生：

  47.0
  C        12.7908790847        2.8828150218        1.1868087958
  F        11.8993427046        1.8104266120        1.3121312895
  F        13.8944796514        2.3931204072        0.4205213241
  H        12.2211496090        3.7216596131        0.7243429292
  H        13.2020314728        3.1740947812        2.1515988338
  C        12.7759828577        3.6624296172       15.2649736115
  F        11.9718262161        4.3758674409       16.1755975367
  F        12.3319038697        2.3994507343       15.0709447687
  H        12.7017245825        4.2254002044       14.2724601980
  H        13.8483690007        3.6371660190       15.6480138479
  BOX 1,  STEP 24
  C        12.4921773110        2.8286307659        1.1644437594
  F        11.6006113644        1.7562423561        1.2895557390
  F        13.5960941031        2.3384787776        0.3989045637
  H        11.9164523192        3.6676509395        0.7097873135
  H        12.9031018802        3.1199105253        2.1293308523
  C        12.4895445934        3.5818345553       14.9048344490
  F        11.6838031267        4.2949649016       15.8142975674
  F        12.0450334972        2.3193713672       14.7084532328
  H        12.4010184199        4.1124983940       13.8958289702
  H        13.5698640919        3.5405566993       15.2634094502

我需要：

  47.0
  C        12.7908790847        2.8828150218        1.1868087958
  F        11.8993427046        1.8104266120        1.3121312895
  F        13.8944796514        2.3931204072        0.4205213241
  H        12.2211496090        3.7216596131        0.7243429292
  H        13.2020314728        3.1740947812        2.1515988338
  C        12.7759828577        3.6624296172       15.2649736115
  F        11.9718262161        4.3758674409       16.1755975367
  F        12.3319038697        2.3994507343       15.0709447687
  H        12.7017245825        4.2254002044       14.2724601980
  H        13.8483690007        3.6371660190       15.6480138479
  48.0
  BOX 1,  STEP 48
  C        12.6660795715        3.6355249989       15.1210670811
  F        11.9116309909        4.3486553452       16.0735112076
  F        12.2114308249        2.3730618108       14.9494564347
  H        12.5221365040        4.1661888376       14.1184657979
  H        13.7645020294        3.5942471429       15.4196208523

Answer 1

根据我的理解代码片段，有2个代码
1.将打印所有原子 2.打印那些STEP变量倍数的原子我想代码2对你的工作更有用

#[code1]

with open("mc_coordinates") as file:
    [print(str(float(line.strip())/5)) if len(line.split(' '))==1 else print(line.strip())
    for line in file if not line.strip().startswith('INITIAL')]

#[code2]

STEP = 48
Arr = []
newlines = []

with open("mc_coordinates") as file:
    for line in file:
        line = line.strip()
        if line.startswith('INITIAL'):
            continue
        if len(line.split(' '))==1:
            if Arr:
                newlines.append(Arr)
            Arr = []
            Arr.append(str(float(line)/5))
        else:
            Arr.append(line)

[print(j) for i, line in enumerate(newlines) for j in line if not i%STEP]

或用以下代码替换最后一行

for i, line in enumerate(newlines):
    for j in line:
        if not i%STEP:
            print(j)

从数据集中搜索，打印，递增和输出

1 个答案: