[Tutor] Extarcting data tables from a text file
Ruben Guerrero
rudaguerman at gmail.com
Fri Nov 22 17:25:06 CET 2013
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.
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