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Fix/arrhenius kc #136

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38d41d8
Some forgotten overload with the KineticsConditions<> object
SylvainPlessis Apr 15, 2015
1d617cc
Update of all the kinetics model tests.
SylvainPlessis Apr 15, 2015
484731e
unused variable removed
SylvainPlessis May 1, 2015
679546f
fork function of base object now passing KineticsConditions to all ki…
SylvainPlessis May 2, 2015
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36 changes: 36 additions & 0 deletions src/kinetics/include/antioch/arrhenius_rate.h
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Original file line number Diff line number Diff line change
Expand Up @@ -136,6 +136,30 @@ namespace Antioch
template <typename StateType>
void rate_and_derivative(const StateType& T, StateType& rate, StateType& drate_dT) const;

// KineticsConditions overloads

//! \return the rate evaluated at \p T.
template <typename StateType, typename VectorStateType>
ANTIOCH_AUTO(StateType)
rate(const KineticsConditions<StateType,VectorStateType>& T) const
ANTIOCH_AUTOFUNC(StateType, _Cf * ant_exp(- _Ea/T.T()))

//! \return the rate evaluated at \p T.
template <typename StateType, typename VectorStateType>
ANTIOCH_AUTO(StateType)
operator()(const KineticsConditions<StateType,VectorStateType>& T) const
ANTIOCH_AUTOFUNC(StateType, this->rate(T))

//! \return the derivative with respect to temperature evaluated at \p T.
template <typename StateType, typename VectorStateType>
ANTIOCH_AUTO(StateType)
derivative( const KineticsConditions<StateType,VectorStateType>& T ) const
ANTIOCH_AUTOFUNC(StateType, (*this)(T) * (_Ea/T.temp_cache().T2) )

//! Simultaneously evaluate the rate and its derivative at \p T.
template <typename StateType,typename VectorStateType>
void rate_and_derivative(const KineticsConditions<StateType,VectorStateType>& T, StateType& rate, StateType& drate_dT) const;

//! print equation
const std::string numeric() const;

Expand Down Expand Up @@ -307,6 +331,18 @@ namespace Antioch
return;
}

template<typename CoeffType>
template <typename StateType,typename VectorStateType>
inline
void ArrheniusRate<CoeffType>::rate_and_derivative(const KineticsConditions<StateType,VectorStateType>& T,
StateType& rate,
StateType& drate_dT) const
{
rate = (*this)(T);
drate_dT = rate * _Ea/(T.temp_cache().T2);
return;
}

} // end namespace Antioch

#endif // ANTIOCH_ARRHENIUS_RATE_H
35 changes: 35 additions & 0 deletions src/kinetics/include/antioch/berthelot_rate.h
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Expand Up @@ -114,6 +114,30 @@ namespace Antioch
template <typename StateType>
void rate_and_derivative(const StateType& T, StateType& rate, StateType& drate_dT) const;

// KineticsConditions overloads

//! \return the rate evaluated at \p T.
template <typename StateType, typename VectorStateType>
ANTIOCH_AUTO(StateType)
rate(const KineticsConditions<StateType,VectorStateType>& T) const
ANTIOCH_AUTOFUNC(StateType, _Cf * ant_exp(_D * T.T()) )

//! \return the rate evaluated at \p T.
template <typename StateType, typename VectorStateType>
ANTIOCH_AUTO(StateType)
operator()(const KineticsConditions<StateType,VectorStateType>& T) const
ANTIOCH_AUTOFUNC(StateType, this->rate(T))

//! \return the derivative with respect to temperature evaluated at \p T.
template <typename StateType, typename VectorStateType>
ANTIOCH_AUTO(StateType)
derivative( const KineticsConditions<StateType,VectorStateType>& T ) const
ANTIOCH_AUTOFUNC(StateType, (*this)(T) * _D )

//! Simultaneously evaluate the rate and its derivative at \p T.
template <typename StateType,typename VectorStateType>
void rate_and_derivative(const KineticsConditions<StateType,VectorStateType>& T, StateType& rate, StateType& drate_dT) const;

//! print equation
const std::string numeric() const;
};
Expand Down Expand Up @@ -249,6 +273,17 @@ namespace Antioch
return;
}

template<typename CoeffType>
template <typename StateType,typename VectorStateType>
inline
void BerthelotRate<CoeffType>::rate_and_derivative(const KineticsConditions<StateType,VectorStateType>& T,
StateType& rate, StateType& drate_dT) const
{
rate = (*this)(T);
drate_dT = rate*_D;
return;
}

} // end namespace Antioch

#endif // ANTIOCH_BERTHELOT_RATE_H
35 changes: 35 additions & 0 deletions src/kinetics/include/antioch/constant_rate.h
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Expand Up @@ -108,6 +108,29 @@ namespace Antioch
template <typename StateType>
void rate_and_derivative(const StateType& T, StateType& rate, StateType& drate_dT) const;

// KineticsConditions overloads
//! \return the rate evaluated at \p T.
template <typename StateType, typename VectorStateType>
ANTIOCH_AUTO(StateType)
rate(const KineticsConditions<StateType,VectorStateType>& cond) const
ANTIOCH_AUTOFUNC(StateType, constant_clone(cond.T(),_Cf))

//! \return the rate evaluated at \p T.
template <typename StateType, typename VectorStateType>
ANTIOCH_AUTO(StateType)
operator()(const KineticsConditions<StateType,VectorStateType>& cond) const
ANTIOCH_AUTOFUNC(StateType, this->rate(cond))

//! \return the derivative with respect to temperature evaluated at \p T.
template <typename StateType, typename VectorStateType>
ANTIOCH_AUTO(StateType)
derivative( const KineticsConditions<StateType,VectorStateType>& cond ) const
ANTIOCH_AUTOFUNC(StateType, zero_clone(cond.T()))

//! Simultaneously evaluate the rate and its derivative at \p T.
template <typename StateType, typename VectorStateType>
void rate_and_derivative(const KineticsConditions<StateType,VectorStateType>& cond, StateType& rate, StateType& drate_dT) const;

//! print equation
const std::string numeric() const;

Expand Down Expand Up @@ -193,6 +216,18 @@ namespace Antioch
return;
}

template<typename CoeffType>
template<typename StateType, typename VectorStateType>
inline
void ConstantRate<CoeffType>::rate_and_derivative(const KineticsConditions<StateType,VectorStateType>& /*cond*/,
StateType& rate,
StateType& drate_dT) const
{
Antioch::constant_fill(rate, _Cf);
Antioch::set_zero(drate_dT);
return;
}

} // end namespace Antioch

#endif // ANTIOCH_HERCOURT_ESSEN_RATE_H
36 changes: 36 additions & 0 deletions src/kinetics/include/antioch/hercourtessen_rate.h
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Expand Up @@ -123,6 +123,30 @@ namespace Antioch
template <typename StateType>
void rate_and_derivative(const StateType& T, StateType& rate, StateType& drate_dT) const;

// KineticsConditions overloads

//! \return the rate evaluated at \p T.
template <typename StateType, typename VectorStateType>
ANTIOCH_AUTO(StateType)
rate(const KineticsConditions<StateType,VectorStateType>& T) const
ANTIOCH_AUTOFUNC(StateType, _Cf * ant_exp(_eta * T.temp_cache().lnT))

//! \return the rate evaluated at \p T.
template <typename StateType, typename VectorStateType>
ANTIOCH_AUTO(StateType)
operator()(const KineticsConditions<StateType,VectorStateType>& T) const
ANTIOCH_AUTOFUNC(StateType, this->rate(T))

//! \return the derivative with respect to temperature evaluated at \p T.
template <typename StateType, typename VectorStateType>
ANTIOCH_AUTO(StateType)
derivative( const KineticsConditions<StateType,VectorStateType>& T ) const
ANTIOCH_AUTOFUNC(StateType, (*this)(T)/T.T()*(_eta))

//! Simultaneously evaluate the rate and its derivative at \p T.
template <typename StateType,typename VectorStateType>
void rate_and_derivative(const KineticsConditions<StateType,VectorStateType>& T, StateType& rate, StateType& drate_dT) const;

//! print equation
const std::string numeric() const;

Expand Down Expand Up @@ -298,6 +322,18 @@ namespace Antioch
return;
}

template<typename CoeffType>
template <typename StateType,typename VectorStateType>
inline
void HercourtEssenRate<CoeffType>::rate_and_derivative(const KineticsConditions<StateType,VectorStateType>& cond,
StateType& rate,
StateType& drate_dT) const
{
rate = (*this)(cond);
drate_dT = rate/cond.T() * _eta;
return;
}

} // end namespace Antioch

#endif // ANTIOCH_HERCOURT_ESSEN_RATE_H
24 changes: 12 additions & 12 deletions src/kinetics/include/antioch/kinetics_type.h
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Expand Up @@ -184,25 +184,25 @@ namespace Antioch{
{
case(KineticsModel::CONSTANT):
{
return (static_cast<const ConstantRate<CoeffType>*>(this))->rate(conditions.T());
return (static_cast<const ConstantRate<CoeffType>*>(this))->rate(conditions);
}
break;

case(KineticsModel::HERCOURT_ESSEN):
{
return (static_cast<const HercourtEssenRate<CoeffType>*>(this))->rate(conditions.T());
return (static_cast<const HercourtEssenRate<CoeffType>*>(this))->rate(conditions);
}
break;

case(KineticsModel::BERTHELOT):
{
return (static_cast<const BerthelotRate<CoeffType>*>(this))->rate(conditions.T());
return (static_cast<const BerthelotRate<CoeffType>*>(this))->rate(conditions);
}
break;

case(KineticsModel::ARRHENIUS):
{
return (static_cast<const ArrheniusRate<CoeffType>*>(this))->rate(conditions.T());
return (static_cast<const ArrheniusRate<CoeffType>*>(this))->rate(conditions);
}
break;

Expand Down Expand Up @@ -261,25 +261,25 @@ namespace Antioch{
{
case(KineticsModel::CONSTANT):
{
return (static_cast<const ConstantRate<CoeffType>*>(this))->derivative(conditions.T());
return (static_cast<const ConstantRate<CoeffType>*>(this))->derivative(conditions);
}
break;

case(KineticsModel::HERCOURT_ESSEN):
{
return (static_cast<const HercourtEssenRate<CoeffType>*>(this))->derivative(conditions.T());
return (static_cast<const HercourtEssenRate<CoeffType>*>(this))->derivative(conditions);
}
break;

case(KineticsModel::BERTHELOT):
{
return (static_cast<const BerthelotRate<CoeffType>*>(this))->derivative(conditions.T());
return (static_cast<const BerthelotRate<CoeffType>*>(this))->derivative(conditions);
}
break;

case(KineticsModel::ARRHENIUS):
{
return (static_cast<const ArrheniusRate<CoeffType>*>(this))->derivative(conditions.T());
return (static_cast<const ArrheniusRate<CoeffType>*>(this))->derivative(conditions);
}
break;

Expand Down Expand Up @@ -339,25 +339,25 @@ namespace Antioch{
{
case(KineticsModel::CONSTANT):
{
(static_cast<const ConstantRate<CoeffType>*>(this))->rate_and_derivative(conditions.T(),rate,drate_dT);
(static_cast<const ConstantRate<CoeffType>*>(this))->rate_and_derivative(conditions,rate,drate_dT);
}
break;

case(KineticsModel::HERCOURT_ESSEN):
{
(static_cast<const HercourtEssenRate<CoeffType>*>(this))->rate_and_derivative(conditions.T(),rate,drate_dT);
(static_cast<const HercourtEssenRate<CoeffType>*>(this))->rate_and_derivative(conditions,rate,drate_dT);
}
break;

case(KineticsModel::BERTHELOT):
{
(static_cast<const BerthelotRate<CoeffType>*>(this))->rate_and_derivative(conditions.T(),rate,drate_dT);
(static_cast<const BerthelotRate<CoeffType>*>(this))->rate_and_derivative(conditions,rate,drate_dT);
}
break;

case(KineticsModel::ARRHENIUS):
{
(static_cast<const ArrheniusRate<CoeffType>*>(this))->rate_and_derivative(conditions.T(),rate,drate_dT);
(static_cast<const ArrheniusRate<CoeffType>*>(this))->rate_and_derivative(conditions,rate,drate_dT);
}
break;

Expand Down
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