pyjac.core.rate_subs module

Module for writing species/reaction rate subroutines.

This is kept separate from Jacobian creation module in order to create only the rate subroutines if desired.

pyjac.core.rate_subs.rxn_rate_const(A, b, E)[source]

Returns line with reaction rate calculation (after = sign).

Parameters:
  • A (float) – Arrhenius pre-exponential coefficient
  • b (float) – Arrhenius temperature exponent
  • E (float) – Arrhenius activation energy
Returns:

line – String with expression for reaction rate.
Return type:

str

Notes

Form of the reaction rate constant (from, e.g., Lu and Law [1]):

k_f = \begin{cases} A & \text{if } \beta = 0 \text{ and } T_a = 0 \\ \exp \left( \log A + \beta \log T \right) & \text{if } \beta \neq 0 \text{ and } \text{if } T_a = 0 \\ \exp \left( \log A + \beta \log T - T_a / T \right) & \text{if } \beta \neq 0 \text{ and } T_a \neq 0 \\ \exp \left( \log A - T_a / T \right) & \text{if } \beta = 0 \text{ and } T_a \neq 0 \\ A \prod^b T & \text{if } T_a = 0 \text{ and } b \in \mathbb{Z} \text{ (integers) } \end{cases}

References

[1]TF Lu and CK Law, “Toward accommodating realistic fuel chemistry in large-scale computations,” Progress in Energy and Combustion Science, vol. 35, pp. 192-215, 2009. doi:10.1016/j.pecs.2008.10.002
pyjac.core.rate_subs.get_cheb_rate(lang, rxn, write_defns=True)[source]

Given a reaction, and a temperature and pressure, this routine will generate code to evaluate the Chebyshev rate efficiently.

Note

Assumes existence of variables dot_prod* of sized at least rxn.cheb_n_temp Pred and Tred, T and pres, and kf, cheb_temp_0 and cheb_temp_1.

Parameters:
  • lang (str) – Programming language
  • rxn (ReacInfo) – Reaction with Chebyshev pressure dependence.
  • write_defns (bool, optional) – If True (default), write calculation of Tred and Pred.
Returns:

line – Line with evaluation of Chebyshev reaction rate.
Return type:

list of str
pyjac.core.rate_subs.write_rxn_rates(path, lang, specs, reacs, fwd_rxn_mapping, smm=None, auto_diff=False)[source]

Write reaction rate subroutine.

Includes conditionals for reversible reactions.

Parameters:
  • path (str) – Path to build directory for file.
  • lang ({'c', 'cuda', 'fortran', 'matlab'}) – Programming language.
  • specs (list of SpecInfo) – List of species in the mechanism.
  • reacs (list of ReacInfo) – List of reactions in the mechanism.
  • fwd_rxn_mapping (List of integers) – The index of the reaction in the original mechanism
  • smm (shared_memory_manager, optional) – If not None (default), shared_memory_manager for CUDA optimizations
  • auto_diff (Optional[bool]) – If True, generate files for Adept autodifferention library.
Returns:
Return type:

None
pyjac.core.rate_subs.write_rxn_pressure_mod(path, lang, specs, reacs, fwd_rxn_mapping, smm=None, auto_diff=False)[source]

Write subroutine to for reaction pressure dependence modifications.

Parameters:
  • path (str) – Path to build directory for file.
  • lang ({'c', 'cuda', 'fortran', 'matlab'}) – Language type.
  • specs (list of SpecInfo) – List of species in mechanism.
  • reacs (list of ReacInfo) – List of reactions in mechanism.
  • fwd_rxn_mapping (List of int) – The order of the reaction in the original mechanism
  • smm (shared_memory_manager, optional) – If not `None`, shared_memory_manager to use for CUDA optimizations
  • auto_diff (bool, optional) – If `True`, generate files for Adept autodifferention library.
Returns:
Return type:

None
pyjac.core.rate_subs.write_spec_rates(path, lang, specs, reacs, fwd_spec_mapping, fwd_rxn_mapping, smm=None, auto_diff=False)[source]

Write subroutine to evaluate species rates of production.

Parameters:
  • path (str) – Path to build directory for file.
  • lang ({'c', 'cuda', 'fortran', 'matlab'}) – Programming language.
  • specs (list of SpecInfo) – List of species in mechanism.
  • reacs (list of ReacInfo) – List of reactions in mechanism.
  • fwd_spec_mapping (list of int) – the index of the species in the original mechanism
  • fwd_rxn_mapping (list of int) – the index of the reactions in the original mechanism
  • smm (shared_memory_manager, optional) – If not `None`, shared_memory_manager to use for CUDA optimizations
  • auto_diff (bool, optional) – If `True`, generate files for Adept autodifferention library.
Returns:

seen
Return type:

list of bool, True if species rate i is not identically zero
pyjac.core.rate_subs.write_chem_utils(path, lang, specs, auto_diff)[source]

Write subroutine to evaluate species thermodynamic properties.

Notes

Thermodynamic properties include: enthalpy, energy, specific heat (constant pressure and volume).

Parameters:
  • path (str) – Path to build directory for file.
  • lang ({'c', 'cuda', 'fortran', 'matlab'}) – Programming language.
  • specs (list of SpecInfo) – List of species in the mechanism.
  • auto_diff (bool, optional) – If True, generate files for Adept autodifferention library.
Returns:
Return type:

None
pyjac.core.rate_subs.write_derivs(path, lang, specs, reacs, specs_nonzero, auto_diff=False)[source]

Writes derivative function file and header.

Parameters:
  • path (str) – Path to build directory for file.
  • lang ({'c', 'cuda', 'fortran', 'matlab'}) – Programming language.
  • specs (list of SpecInfo) – List of species in the mechanism.
  • reacs (list of ReacInfo) – List of reactions in the mechanism.
  • specs_nonzero (list of bool) – List of bool indicating species with zero net production
  • auto_diff (bool, optional) – If True, generate files for Adept autodifferention library.
Returns:
Return type:

None
pyjac.core.rate_subs.write_mass_mole(path, lang, specs)[source]

Write files for mass/molar concentration and density conversion utility.

Parameters:
  • path (str) – Path to build directory for file.
  • lang ({'c', 'cuda', 'fortran', 'matlab'}) – Programming language.
  • specs (list of SpecInfo) – List of species in mechanism.
Returns:
Return type:

None