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.
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