[Tutor] Extarcting data tables from a text file
Mark Lawrence
breamoreboy at yahoo.co.uk
Sat Nov 23 02:08:28 CET 2013
On 22/11/2013 16:25, Ruben Guerrero wrote:
> Dear tutor,
>
> I am a beginner in python and I need your guidance to write a python
> script to extract many nxn data tables of variable nunber of rows from
> a text file as in the following example
>
> Condensed to atoms (all electrons):
> 1 2 3 4 5 6
> 1 Cl 0.000000 0.304108 -0.101110 -0.108502 -0.108502
> 0.024111
> 2 C 0.304108 0.000000 0.515965 0.332621 0.332621
> -0.004054
> 3 C -0.101110 0.515965 0.000000 -0.013334 -0.013334
> 0.352916
> 4 H -0.108502 0.332621 -0.013334 0.000000 -0.133436
> -0.028924
> 5 H -0.108502 0.332621 -0.013334 -0.133436 0.000000
> -0.028924
> 6 H 0.024111 -0.004054 0.352916 -0.028924 -0.028924
> 0.000000
> 7 H -0.030910 -0.074027 0.364085 -0.053300 0.048704
> -0.123402
> 8 H -0.030910 -0.074027 0.364085 0.048704 -0.053300
> -0.123402
> 7 8
> 1 Cl -0.030910 -0.030910
> 2 C -0.074027 -0.074027
> 3 C 0.364085 0.364085
> 4 H -0.053300 0.048704
> 5 H 0.048704 -0.053300
> 6 H -0.123402 -0.123402
> 7 H 0.000000 -0.118520
> 8 H -0.118520 0.000000
> Mulliken atomic charges:
>
> to other text file with the numerical information in the table
> concatenated by columns. The phrases in red always delimite the tables
> in the original file. In the python generated file I need the following:
> a text flag (maybe a line with the "O" charanter) delimiting each
> table, a second line with the total number of rows (atoms) in the table
> followed by a line with the ordered string of chemical symbols separated
> by a silgle space.
>
> My aim is load the numerical data from this file to a c++ program to
> process this information.
>
> Thanks in advance.
>
> -Ruben.
>
I'm sorry but we don't write code for you here. I suggest that you
start out by reading the tutorial here
http://docs.python.org/3/tutorial/index.html, try writing something and
when and if you run into problems please feel free to get back to us.
--
Python is the second best programming language in the world.
But the best has yet to be invented. Christian Tismer
Mark Lawrence
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