- GNU Sed (I tested with v4.2.2);
- GNU Awk (I tested with v4.0.1);
- Python 2.x (I tested with v2.7.6);
- Gnuplot (I tested with v4.6).
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.
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
- 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.
- Possibility to set the cutoff-value for the distance atom-basin (now 1A default) and a checker for bad values;
- Possibility to set the cutoff-value for the graph cleaner that deletes useless lines (now the default variation is 0.2);
- Implementation of the choice to have a gap between steps bigger than the value one;
- Molecule viewer to save the geometry with basins of the important steps;
- Make it like a software suite with an UI (this is one of the reasons that it's divided in different parts with a principal menu); ...
- Implementation of native ELF caculation from wfn files???? (The most difficult right now...).