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Wrap up GasKinetics #1101

Merged
merged 79 commits into from
Dec 2, 2021
Merged

Wrap up GasKinetics #1101

merged 79 commits into from
Dec 2, 2021

Commits on Nov 29, 2021

  1. [Kinetics] Implement Kinetics::getThirdBodyConcentrations

    The vector of length nReactions() holds effective third-body concentrations
    for any reaction type.
    ischoegl committed Nov 29, 2021
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  4. [Kinetics] Make shared ReactionData more flexible

    Enable more generic handling of non-trivial concentration dependencies
    ischoegl committed Nov 29, 2021
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  7. [Kinetics] Small adjustments and fixes

    * Remove redundante constructors
    * Create ArrheniusRate from empty node
    * Enable output of C++ type
    * Fix pre-exponential factor for stand-alone reaction rates
    ischoegl committed Nov 29, 2021
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  17. Fix warnings/compilation errors

    Declare ReactionRateBase::type as const
    Declare (virtual) destructors
    ischoegl committed Nov 29, 2021
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  19. [Python] Use member variable to access C++ falloff

    Casting to Falloff3 requires specialized cxx_set_object methods.
    ischoegl committed Nov 29, 2021
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  51. Update/fix docstrings

    ischoegl committed Nov 29, 2021
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  52. Fix docs build

    ischoegl committed Nov 29, 2021
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  63. [Kinetics] Eliminate need to template ReactionRate types

    Only the MultiBulkRate class actually needs to see the methods that
    take the shared "DataType" object as an argument and use that to
    evaluate the rate.
    speth authored and ischoegl committed Nov 29, 2021
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Commits on Nov 30, 2021

  1. Simple review comments

    ischoegl committed Nov 30, 2021
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  2. [Kinetics] Add suffix *Rate to falloff class names

    Further:
    * rename get/setData to get/setFalloffCoeffs, and rename associated
      Python properties to 'falloff_coeffs'
    ischoegl committed Nov 30, 2021
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  4. [Kinetics] Add suffix *Rate to Arrhenius, BlowersMasel, Plog and Cheb…

    …yshev
    
    Also, rename 3-argument versions of setParameters to setRateParameters in
    Plog, ArrheniusBase and BlowersMasel, and clarify/streamline some docstrings.
    
    There no longer is a need for Arrhenius3 and BlowersMasel3.
    ischoegl committed Nov 30, 2021
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  5. [Kinetics] Implement setters/getters for allowNegativePreExponentialF…

    …actor
    
    * Simplify exception handling for Falloff::m_negativeA_ok
    * Implement setters/getters for thirdBodyConcentration.
    ischoegl committed Nov 30, 2021
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Commits on Dec 1, 2021

  1. Address review comments

    ischoegl committed Dec 1, 2021
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Commits on Dec 2, 2021

  1. [1D] Do not impose bounds on inactive solution components

    For flame simulations that don't use the 'eField' solution component,
    replace the default solution bounds which require this component to
    remain exactly zero with arbitrarily wide bounds. Small rounding
    errors can occasionally cause the solver to want to have this
    component take on a small nonzero value, which could not be satisfied
    for any step size, resulting in solver failure.
    speth authored and ischoegl committed Dec 2, 2021
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  3. [YAML] Fix glitch in formatDouble serialization

    Previous implementation assumed number format with four letter exponent
    blocks; this fix ensures that formatting is correct for very small/large
    numbers that use five letter exponent blocks (e.g. 'e+100')
    ischoegl committed Dec 2, 2021
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