几周前,我开始学习python以编写程序,
目前我尝试从文件中提取一些信息,它看起来像这样:
MAEFILE: benopga1.01.mae
&gen
igeopt=1
iaccg=5
ip160=4
ifreq=1
ip24=2
nogas=2
iacc=1
&
&zmat
C1 18.7209160000 18.5628090000 15.2914270000
C2 17.4114700000 18.8454610000 15.7184360000
C3 17.0539910000 18.6449570000 17.0518080000
C4 18.0032320000 18.1601840000 17.9688000000
C5 19.3024250000 17.8798070000 17.5452620000
C6 19.6626680000 18.0820920000 16.2013130000
H7 18.9985910000 18.7195810000 14.2522760000
H8 16.6780090000 19.2198900000 15.0089150000
H9 16.0417370000 18.8626870000 17.3826630000
H10 17.7239350000 18.0037410000 19.0076080000
H11 20.0369730000 17.5051670000 18.2535010000
H12 20.6751990000 17.8633650000 15.8718730000
&
&guess basgss=6-311g**+ numd=5
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&
&hess
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24 2.434416E-04 1.327314E-01 -7.490323E-02 1.874819E-01
25 -1.504871E-04 1.714452E-04 -1.179780E-03 -2.325636E-04 3.220066E-01
26 1.568302E-04 -1.102295E-03 -3.573059E-03 -1.099444E-03 -6.529751E-02
27 -3.836369E-04 -5.860705E-04 -8.976903E-04 1.021072E-03 -8.867881E-02
28 1.218173E-05 3.024906E-04 2.516389E-04 -1.141836E-03 4.239541E-04
29 -1.441930E-04 -1.026389E-04 8.840927E-05 6.332547E-04 -1.291296E-03
30 -1.374519E-04 3.812079E-04 2.389330E-04 -8.747765E-04 -1.502824E-04
31 3.851771E-04 -1.639111E-04 -1.356532E-04 -3.111450E-04 -7.902321E-04
32 1.182647E-04 -2.347572E-04 -1.084055E-03 -1.576438E-04 2.115227E-04
33 -7.593839E-04 -1.667396E-04 -1.008961E-04 -1.123286E-05 5.825404E-04
34 -2.035376E-04 -8.011347E-04 3.153121E-04 4.611029E-04 -1.316073E-04
35 -9.809362E-04 5.440663E-04 6.513052E-05 -1.662642E-04 -2.997207E-04
36 5.655858E-04 -1.044500E-03 2.754315E-04 3.638921E-04 5.800512E-05
26
26 4.236930E-02
27 1.211680E-02 8.569162E-02
28 -1.245167E-03 5.853340E-04 7.688814E-02
29 -3.211526E-03 -1.073037E-03 3.035872E-03 3.637004E-02
30 -9.073261E-04 5.569719E-04 -7.721346E-02 -4.840140E-02 3.370049E-01
31 5.516888E-04 -1.052577E-03 7.862359E-04 -1.339463E-03 -2.253878E-04
32 8.382047E-05 2.822024E-04 -1.251478E-03 -3.643525E-03 -9.503755E-04
33 -1.807402E-04 3.462591E-04 -6.238417E-04 -7.053561E-04 3.763429E-04
34 -3.067637E-04 5.290655E-05 -2.494180E-04 1.374706E-04 -1.399704E-04
35 -1.022331E-03 -2.811845E-04 -2.047648E-04 2.343184E-04 1.575352E-04
36 -2.816129E-04 2.140399E-05 1.520584E-03 -2.731030E-04 -3.847069E-04
31
31 1.959794E-01
32 -7.942207E-02 6.628383E-02
33 1.329428E-01 -7.483048E-02 1.873301E-01
34 1.308904E-04 -1.106336E-03 -1.028018E-04 3.222324E-01
35 -9.751806E-04 -3.283255E-03 -1.006349E-03 -6.565566E-02 4.251950E-02
36 -6.224509E-04 -9.048575E-04 1.125719E-03 -8.805915E-02 1.207815E-02
36
36 8.527950E-02
&
我确实尝试使用pandas来查看文件和提取物在一个单独的文件中,下面是什么& zmat。我的意思是C1到H12行
import os
import pandas
import numpy
os.chdir ("D:\\Ubuntu\downloads")
dt =pandas.read_fwf ("ga1.01.in", header =None, sep = '\s+')
不幸的是,熊猫只能看到两列,我无法进一步了解 我计划为下面的线和hess做同样的事情。 这是对称矩阵的较低标准。
http://i.stack.imgur.com/u05ZE.png
在这种情况下为36x36,但它被5列保存,而行则被枚举。一旦我能够提取那部分,我仍然在解决方案中工作,我认为大熊猫是这个问题的一个很好的选举。如果有人可以给我一个想法从哪里开始,我将非常感谢你的帮助。
由于
答案 0 :(得分:0)
尝试使用此行读取C1到H11行的选项,跳过前11行,读取12行并指定每行的固定宽度字段范围。
dt =pandas.read_fwf ("ga1.01.in", header =None, skiprows=11, nrows=12, colspecs=[(0,5), (12,35), (36,61),(62,91)])