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Training reactions only allow Arrhenius #220

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connie opened this issue May 28, 2014 · 3 comments
Closed

Training reactions only allow Arrhenius #220

connie opened this issue May 28, 2014 · 3 comments

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@connie
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connie commented May 28, 2014

The minimal example broke because an ArrheniusEP was used in the training reactions rather than Arrhenius. See https://github.com/GreenGroup/RMG-Py/blob/master/rmgpy/data/kinetics/family.py#L844

However, the Arrhenius reactions are getting converted to ArrheniusEP with alpha set to zero. Maybe we should loosen this behavior to allow both Arrhenius and ArrheniusEP? As well as provide warnings if someone tries to add other types of kinetics?

@rwest
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rwest commented May 28, 2014

I don't think training reactions should be EP. If they represent a specific reaction (as opposed to a family of reactions) an alpha is meaningless. What use case have you found for wanting to add them?

@connie
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connie commented May 28, 2014

I didn't think about it that way. What you said does make sense. But why convert them to ArrheniusEP (with alpha=0) in the rate rule?

@rwest
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rwest commented May 28, 2014

All rate rules are EP (from the java days. One of those columns of mostly zeros...)

@connie connie closed this as completed Oct 21, 2014
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