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Upgrade/sensitivity #142
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Upgrade/sensitivity #142
SylvainPlessis
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commits into
libantioch:master
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SylvainPlessis:upgrade/sensitivity
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temperature and a KineticsConditions object. This structure will probably be useful as the KineticsConditions object will be generalized.
- operator() is using return_type<> so it does not need to be overloaded - sensitivity() same remark, plus all the sensitivity methods added
… and in the non F part (falloff, three body falloff)
- forward rate - equilibrium constant - backward rate - rate of progress This requires overloading for - kinetics parameters - chemical process parameters - thermo parameters
…ole rate sources and rate of progress are treated. Let's note also that there is yet no string-to-enum considerations, only enum at this point.
Alright I'm almost there (tests not considered…). Everything's in place for kinetics but only with the enum. I need to know exactly how the strings will be passed to Antioch for this. This computations will be heavily performed, so passing a string to |
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Same remark for the tag than the get/set PR. This is a work in progress, but quite big so it comes slowly and progressively.
This is the first implementation of the derivative with respect to parameters for the kinetics. Except for the photochemistry, all models have the
sensitivity_*PARAMETER*
implemented, both with theStateType T
and theKineticsConditions cond
version. To limit overloading, I've also added a structure,return_type<T>
. This returnsT
except ifT
is aKineticsConditions
object, in which case it returns aStateType
.So this enables to have two fork methods for every kinetics models:
The used methods within theses (
rate
andsensitivity_*PARAMETER*
) are overloaded to enable both versions of the temperature. A good idea for the future would be to use a similar design forderivative
.