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ArrheniusBM fitting procedure #2264

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wants to merge 3 commits into from
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ArrheniusBM fitting procedure #2264

wants to merge 3 commits into from

Commits on Jun 7, 2023

  1. revised arrbm get_activation_energy method 

    We previously did not account for E0 < 0.  Here, for E0 < 0, we set Ea to E0 for exothermic rxns and dHrxn for endothermic.  We also incorporate aspects of Reaction `fix_barrier_height` method to set Ea to 0 for exothermic rxns and Ea < 0, and set Ea to dHrxn if Ea < dHrxn for endothermic rxns.
    @davidfarinajr @rwest
    davidfarinajr authored and rwest committed Jun 7, 2023
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  2. revised arrbm fitting to reactions procedure 

    Use the `get_activation_energy` method in the objective function.  For intial guess of params, use average of A and n, and use BEP for guess of Ea.
    @davidfarinajr @rwest
    davidfarinajr authored and rwest committed Jun 7, 2023
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  3. modifed arrbm fit_to_data unit test 

    Test now compares the fitted rate to the rate it was trained on to make sure they agree.
    @davidfarinajr @rwest
    davidfarinajr authored and rwest committed Jun 7, 2023
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