GitHub - acooksy/chem_rate_fit: Fortran code for fitting and predicting chemical kinetic data

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Fortran code for fitting and predicting chemical kinetic data

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Name		Name	Last commit message	Last commit date
Latest commit History 8 Commits
app		app
examples		examples
src		src
.gitignore		.gitignore
ACKNOWLEDGMENTS.txt		ACKNOWLEDGMENTS.txt
AUTHORS.txt		AUTHORS.txt
CHANGELOG.txt		CHANGELOG.txt
COPYING.txt		COPYING.txt
README.txt		README.txt
fpm.toml		fpm.toml

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chem_rate_fit
Fortran code for least-squares fits of rate coefficients, initial concentrations, 
 and (less so) initial times to chemical kinetic data.
The user supplies the mechanism (a set of elementary reactions) and initial
 values for all concentrations and rate coefficients.  Flagged parameters
 are then fit.
Propagated uncertainties and correlation coefficients are reported.
The least squares routine is limdif from Minpack.  

The input file is assumed to be named "rate.dat", final output is sent to "rate.log".

Install Fortran package manager fpm and run "fpm build".  To test, copy sample input 
 files in examples/ to ./rate.dat and enter "fpm run".