ELF_AnalyserAndPlot: ELF_AnalyserAndPlot-v1.0

First release of ELF_AnalyserAndPlot

This program plots on a graph the electronic variations around the atoms along an IRC calculation of a chemical reaction. From the out files generated by ELF calculation, that contain information about geometry, basin and values of them.

Features:

• Extract geometry of atoms and basins from the out-files generated;
• Extract values for each basin;
• Create association between basin/s and atom/s;
• Divide in different files the interactions between atoms and values in each point;
• Clean useless interaction (the ones that don't suffer variations);
• Plot with lines the values in a graph, giving different options about the elaboration.

How to install: Use the installer "install.sh" and follow the instruction.

For manual installation create a folder, paste inside all files and create an alias that executes "main.sh" from that folder then insert an environmental variable writing: export EAAPpath="here the path where find files". Anyway, you can find more informations reading inside install.sh.

How to use: Run the alias you setted up (whether you used the automatic installer or you did it manually) into a folder that contains the out-files generated from ELF calculation.

The name of the file have to be with a part of your choosing, after this a dash and the progressive number from 1 to the last step (without interruptions) and after the number an underscore and the word "elf"

example: "name you prefer"-"number"_elf.out