justinbois/eqtk

Equilibrium Toolkit (EQTK)

eqtk's Issues

Take advantage of sparcity of constraint matrix

If a user specifies the constrain matrix A and free energy G, A is often sparse, especially for larger problems. We could take advantage of this sparsity to speed up the calculation of the Hessians and gradients, saving lots of zero-multiplications.

HOW TO GENERATE THE STOICHIOMETRIC MATRIX FOR STYRENE POLYMERIZATION IN FREE RADICAL.

Good day Justin.
Referring to the above heading, I have been working on generating the stoichiometric matrix using the eqtk python module. The propagation, chain transfer and termination reaction(the combination is more important) are growing chains so I will really appreciate your assistance in providing the code or pseudocode for the reaction below:

I look forward to your timely response.
Kind regards,
Edward.