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Mark *_ddC and *_ddX derivatives as experimental
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@ischoegl
ischoegl committed Mar 8, 2022
1 parent 97b3f2a commit 0294369
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42 changes: 42 additions & 0 deletions include/cantera/kinetics/Kinetics.h
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Original file line number Diff line number Diff line change
Expand Up @@ -591,6 +591,9 @@ class Kinetics
* on rate constants are considered for the evaluation of derivatives.
* - `rtol-delta` (double) ... relative tolerance used to perturb properties
* when calculating numerical derivatives. The default value is 1e-8.
*
* @warning The calculation of derivatives is an experimental part of the
* %Cantera API and may be changed or removed without notice.
*/
//! @{

Expand Down Expand Up @@ -642,6 +645,9 @@ class Kinetics
* Calculate derivatives for forward rate constants with respect to molar
* concentration at constant temperature, pressure and mole fractions.
* @param dkfwd[out] Output vector of derivatives. Length: nReactions().
*
* @warning This method is an experimental part of the %Cantera API and
* may be changed or removed without notice.
*/
virtual void getFwdRateConstants_ddC(double* dkfwd)
{
Expand Down Expand Up @@ -675,6 +681,9 @@ class Kinetics
* Calculate derivatives for forward rates-of-progress with respect to molar
* concentration at constant temperature, pressure and mole fractions.
* @param drop[out] Output vector of derivatives. Length: nReactions().
*
* @warning This method is an experimental part of the %Cantera API and
* may be changed or removed without notice.
*/
virtual void getFwdRatesOfProgress_ddC(double* drop)
{
Expand All @@ -689,6 +698,9 @@ class Kinetics
* The method returns a matrix with nReactions rows and nTotalSpecies columns.
* For a derivative with respect to \f$X_i$, all other \f$X_j$ are held constant,
* rather than enforcing \f$\sum X_j = 1$.
*
* @warning This method is an experimental part of the %Cantera API and
* may be changed or removed without notice.
*/
virtual Eigen::SparseMatrix<double> fwdRatesOfProgress_ddX()
{
Expand Down Expand Up @@ -722,6 +734,9 @@ class Kinetics
* Calculate derivatives for reverse rates-of-progress with respect to molar
* concentration at constant temperature, pressure and mole fractions.
* @param drop[out] Output vector of derivatives. Length: nReactions().
*
* @warning This method is an experimental part of the %Cantera API and
* may be changed or removed without notice.
*/
virtual void getRevRatesOfProgress_ddC(double* drop)
{
Expand All @@ -736,6 +751,9 @@ class Kinetics
* The method returns a matrix with nReactions rows and nTotalSpecies columns.
* For a derivative with respect to \f$X_i$, all other \f$X_j$ are held constant,
* rather than enforcing \f$\sum X_j = 1$.
*
* @warning This method is an experimental part of the %Cantera API and
* may be changed or removed without notice.
*/
virtual Eigen::SparseMatrix<double> revRatesOfProgress_ddX()
{
Expand Down Expand Up @@ -769,6 +787,9 @@ class Kinetics
* Calculate derivatives for net rates-of-progress with respect to molar
* concentration at constant temperature, pressure and mole fractions.
* @param drop[out] Output vector of derivatives. Length: nReactions().
*
* @warning This method is an experimental part of the %Cantera API and
* may be changed or removed without notice.
*/
virtual void getNetRatesOfProgress_ddC(double* drop)
{
Expand All @@ -783,6 +804,9 @@ class Kinetics
* The method returns a matrix with nReactions rows and nTotalSpecies columns.
* For a derivative with respect to \f$X_i$, all other \f$X_j$ are held constant,
* rather than enforcing \f$\sum X_j = 1$.
*
* @warning This method is an experimental part of the %Cantera API and
* may be changed or removed without notice.
*/
virtual Eigen::SparseMatrix<double> netRatesOfProgress_ddX()
{
Expand All @@ -808,6 +832,9 @@ class Kinetics
* Calculate derivatives for species creation rates with respect to molar
* concentration at constant temperature, pressure and mole fractions.
* @param dwdot[out] Output vector of derivatives. Length: m_kk.
*
* @warning This method is an experimental part of the %Cantera API and
* may be changed or removed without notice.
*/
void getCreationRates_ddC(double* dwdot);

Expand All @@ -818,6 +845,9 @@ class Kinetics
* The method returns a matrix with nTotalSpecies rows and nTotalSpecies columns.
* For a derivative with respect to \f$X_i$, all other \f$X_j$ are held constant,
* rather than enforcing \f$\sum X_j = 1$.
*
* @warning This method is an experimental part of the %Cantera API and
* may be changed or removed without notice.
*/
Eigen::SparseMatrix<double> creationRates_ddX();

Expand All @@ -839,6 +869,9 @@ class Kinetics
* Calculate derivatives for species destruction rates with respect to molar
* concentration at constant temperature, pressure and mole fractions.
* @param dwdot[out] Output vector of derivatives. Length: m_kk.
*
* @warning This method is an experimental part of the %Cantera API and
* may be changed or removed without notice.
*/
void getDestructionRates_ddC(double* dwdot);

Expand All @@ -849,6 +882,9 @@ class Kinetics
* The method returns a matrix with nTotalSpecies rows and nTotalSpecies columns.
* For a derivative with respect to \f$X_i$, all other \f$X_j$ are held constant,
* rather than enforcing \f$\sum X_j = 1$.
*
* @warning This method is an experimental part of the %Cantera API and
* may be changed or removed without notice.
*/
Eigen::SparseMatrix<double> destructionRates_ddX();

Expand All @@ -870,6 +906,9 @@ class Kinetics
* Calculate derivatives for species net production rates with respect to molar
* concentration at constant temperature, pressure and mole fractions.
* @param dwdot[out] Output vector of derivatives. Length: m_kk.
*
* @warning This method is an experimental part of the %Cantera API and
* may be changed or removed without notice.
*/
void getNetProductionRates_ddC(double* dwdot);

Expand All @@ -880,6 +919,9 @@ class Kinetics
* The method returns a matrix with nTotalSpecies rows and nTotalSpecies columns.
* For a derivative with respect to \f$X_i$, all other \f$X_j$ are held constant,
* rather than enforcing \f$\sum X_j = 1$.
*
* @warning This method is an experimental part of the %Cantera API and
* may be changed or removed without notice.
*/
Eigen::SparseMatrix<double> netProductionRates_ddX();

Expand Down
39 changes: 39 additions & 0 deletions interfaces/cython/cantera/kinetics.pyx
View file
Original file line number Diff line number Diff line change
Expand Up @@ -546,6 +546,9 @@ cdef class Kinetics(_SolutionBase):
"""
Calculate derivatives for forward rate constants with respect to molar
concentration at constant temperature, pressure and mole fractions.
**Warning:** this property is an experimental part of the Cantera API and
may be changed or removed without notice.
"""
def __get__(self):
return get_reaction_array(self, kin_getFwdRateConstants_ddC)
Expand All @@ -570,6 +573,9 @@ cdef class Kinetics(_SolutionBase):
"""
Calculate derivatives for forward rates-of-progress with respect to molar
concentration at constant temperature, pressure and mole fractions.
**Warning:** this property is an experimental part of the Cantera API and
may be changed or removed without notice.
"""
def __get__(self):
return get_reaction_array(self, kin_getFwdRatesOfProgress_ddC)
Expand All @@ -582,6 +588,9 @@ cdef class Kinetics(_SolutionBase):
Note that for derivatives with respect to :math:`X_i`, all other :math:`X_j`
are held constant, rather than enforcing :math:`\sum X_j = 1`.
**Warning:** this property is an experimental part of the Cantera API and
may be changed or removed without notice.
"""
def __get__(self):
if _USE_SPARSE:
Expand Down Expand Up @@ -610,6 +619,9 @@ cdef class Kinetics(_SolutionBase):
"""
Calculate derivatives for reverse rates-of-progress with respect to molar
concentration at constant temperature, pressure and mole fractions.
**Warning:** this property is an experimental part of the Cantera API and
may be changed or removed without notice.
"""
def __get__(self):
return get_reaction_array(self, kin_getRevRatesOfProgress_ddC)
Expand All @@ -622,6 +634,9 @@ cdef class Kinetics(_SolutionBase):
Note that for derivatives with respect to :math:`X_i`, all other :math:`X_j`
are held constant, rather than enforcing :math:`\sum X_j = 1`.
**Warning:** this property is an experimental part of the Cantera API and
may be changed or removed without notice.
"""
def __get__(self):
if _USE_SPARSE:
Expand Down Expand Up @@ -650,6 +665,9 @@ cdef class Kinetics(_SolutionBase):
"""
Calculate derivatives for net rates-of-progress with respect to molar
concentration at constant temperature, pressure and mole fractions.
**Warning:** this property is an experimental part of the Cantera API and
may be changed or removed without notice.
"""
def __get__(self):
return get_reaction_array(self, kin_getNetRatesOfProgress_ddC)
Expand All @@ -662,6 +680,9 @@ cdef class Kinetics(_SolutionBase):
Note that for derivatives with respect to :math:`X_i`, all other :math:`X_j`
are held constant, rather than enforcing :math:`\sum X_j = 1`.
**Warning:** this property is an experimental part of the Cantera API and
may be changed or removed without notice.
"""
def __get__(self):
if _USE_SPARSE:
Expand Down Expand Up @@ -690,6 +711,9 @@ cdef class Kinetics(_SolutionBase):
"""
Calculate derivatives of species creation rates with respect to molar
concentration at constant temperature, pressure and mole fractions.
**Warning:** this property is an experimental part of the Cantera API and
may be changed or removed without notice.
"""
def __get__(self):
return get_species_array(self, kin_getCreationRates_ddC)
Expand All @@ -702,6 +726,9 @@ cdef class Kinetics(_SolutionBase):
Note that for derivatives with respect to :math:`X_i`, all other :math:`X_j`
are held constant, rather than enforcing :math:`\sum X_j = 1`.
**Warning:** this property is an experimental part of the Cantera API and
may be changed or removed without notice.
"""
def __get__(self):
if _USE_SPARSE:
Expand Down Expand Up @@ -730,6 +757,9 @@ cdef class Kinetics(_SolutionBase):
"""
Calculate derivatives of species destruction rates with respect to molar
concentration at constant temperature, pressure and mole fractions.
**Warning:** this property is an experimental part of the Cantera API and
may be changed or removed without notice.
"""
def __get__(self):
return get_species_array(self, kin_getDestructionRates_ddC)
Expand All @@ -742,6 +772,9 @@ cdef class Kinetics(_SolutionBase):
Note that for derivatives with respect to :math:`X_i`, all other :math:`X_j`
are held constant, rather than enforcing :math:`\sum X_j = 1`.
**Warning:** this property is an experimental part of the Cantera API and
may be changed or removed without notice.
"""
def __get__(self):
if _USE_SPARSE:
Expand Down Expand Up @@ -770,6 +803,9 @@ cdef class Kinetics(_SolutionBase):
"""
Calculate derivatives of species net production rates with respect to molar
density at constant temperature, pressure and mole fractions.
**Warning:** this property is an experimental part of the Cantera API and
may be changed or removed without notice.
"""
def __get__(self):
return get_species_array(self, kin_getNetProductionRates_ddC)
Expand All @@ -782,6 +818,9 @@ cdef class Kinetics(_SolutionBase):
Note that for derivatives with respect to :math:`X_i`, all other :math:`X_j`
are held constant, rather than enforcing :math:`\sum X_j = 1`.
**Warning:** this property is an experimental part of the Cantera API and
may be changed or removed without notice.
"""
def __get__(self):
if _USE_SPARSE:
Expand Down

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