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README.md

Computer Implementation of Enclosure Algorithm for the Fixed Points of Order-Reversing Maps, and Application to Polynomial Systems for Chemical Equilibrium

Gilles Gnacadja

This software project is a companion to the paper "Enclosure Algorithm for the Fixed Points of Order-Reversing Maps -- Application to Polynomial Systems for Chemical Equilibrium".

The directory EnclosureAlgoFPOR is a library of MATLAB scripts that implements the algorithm described in the paper. The interface is RESULT = EnclosureAlgoFPOR(PBM). The client application submits a problem structure PBM and retrieves a result structure RESULT.

The directory EquilCNRBR contains an application that computes the chemical equilibrium states of qualified reaction networks. It is a client of the above library.

The directory EquilCNRBR also contains the script Reproduce_Example_in_Paper.m. It readily reproduces the example discussed in Section 6 of the main paper. It gets input data from the file Example_in_Paper.m located in the directory EquilCNRBR/data, and saves results in a file Example_in_Paper.YYYY-MM-DD-hh-mm-ss.dat in the same directory, in addition to displaying results on screen.

There is no particular installation procedure. Just have a local copy of the entire project and run the script Reproduce_Example_in_Paper from within the directory EquilCNRBR in MATLAB or Octave.

I successfully used this program in MATLAB release 2016b and GNU Octave version 4.2.0 on the Microsoft Windows 10 64-bit operating system and an Intel Core i3 processor. Performance in Octave was significantly poorer than in MATLAB. An implementation in C would presumably outperform MATLAB.

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Computer Implementation of Enclosure Algorithm for the Fixed Points of Order-Reversing Maps, and Application to Polynomial Systems for Chemical Equilibrium

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