Question

我尝试编写一个python代码来从输入中提取DVDL值。这是截断的输入。

      A V E R A G E S   O V E R   50000 S T E P S


 NSTEP =    50000   TIME(PS) =     300.000  TEMP(K) =   300.05  PRESS =   -70.0
 Etot   =    -89575.9555  EKtot   =     23331.1725  EPtot      =   -112907.1281
 BOND   =       759.8213  ANGLE   =      2120.6039  DIHED      =      4231.4019
 1-4 NB =       940.8403  1-4 EEL =     12588.1950  VDWAALS    =     13690.9435
 EELEC  =   -147238.9339  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 DV/DL  =        13.0462 
 EKCMT  =     10212.3016  VIRIAL  =     10891.5181  VOLUME     =    416404.8626
                                                Density    =         0.9411
 Ewald error estimate:   0.6036E-04



      R M S  F L U C T U A T I O N S


 NSTEP =    50000   TIME(PS) =     300.000  TEMP(K) =     1.49  PRESS =   129.9
Etot   =       727.7890  EKtot   =       115.7534  EPtot      =       718.8344
BOND   =        23.1328  ANGLE   =        36.1180  DIHED      =        19.9971
1-4 NB =        12.7636  1-4 EEL =        37.3848  VDWAALS    =       145.7213
EELEC  =       739.4128  EHBOND  =         0.0000  RESTRAINT  =         0.0000
DV/DL  =         3.7510
EKCMT  =        76.6138  VIRIAL  =      1195.5824  VOLUME     =     43181.7604
                                                Density    =         0.0891
 Ewald error estimate:   0.4462E-04

这是脚本。基本上我们在输入中有很多DVDL（不在上面的截断输入中），我们只想要最后两个。所以我们把所有这些都读成一个列表，只得到最后两个。最后，我们将列表中的最后两个DVDL写入csv文件。欲望输出是

13.0462,3.7510

但是，以下脚本（python 2.7）将带来这样的输出。任何古茹都可以开导吗？感谢。

13.0462 “” 3.7510 “”

这是脚本：

import os
import csv

DVDL=[]
filename="input.out"
file=open(filename,'r')

with open("out.csv",'wb') as outfile: # define output name
    line=file.readlines()
    for a in line:
        if ' DV/DL  =' in a:
            DVDL.append(line[line.index(a)].split('        ')[1])  # Extract DVDL number

    print DVDL[-2:]        # We only need the last two DVDL
    yeeha="".join(str(a) for a in DVDL[-2:])
    print yeeha
    writer = csv.writer(outfile, delimiter=',',lineterminator='\n')#Output the list into a csv file called "outfile"
    writer.writerows(yeeha)

Answer 1

由于提出方法的评论者没有机会为此概述一些代码，这就是我建议的方式（编辑以允许可选的带有可选指数的带符号浮点数），如对{的回答所建议的那样{3}}）：

import re,sys

pat = re.compile("DV/DL += +([+-]?(\d+(\.\d*)?|\.\d+)([eE][+-]?\d+)?)")
values = []
for line in open("input.out","r"):
    m = pat.search(line)
    if m:
        values.append(m.group(1))
outfile = open("out.csv","w")
outfile.write(",".join(values[-2:]))

运行此脚本：

$ cat out.csv
13.0462,3.7510

在这种情况下我没有使用csv模块，因为对于像这样的简单输出文件来说，它并不是必需的。但是，在脚本中添加以下行将使用csv将相同的数据写入out1.csv：

import csv

writer = csv.writer(open("out1.csv","w"))
writer.writerow(values[-2:])

python csv分隔符无法正常工作

1 个答案: