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1161 commits

Author SHA1 Message Date
Ray Speth
833d79aeb6 Fix compiler warning about declaration of BandMatrix::PivData 2018-08-28 16:45:49 -04:00
Ray Speth
c4e89ac5da [Doc] Fix another error in SRI reaction docstring 2018-08-27 20:27:04 -04:00
g3bk47
a1f9a178e0 Correct doxygen string for SRI reactions 
Should be "T^e" instead of "exp(\frac{-e}{T})" according to CHEMKIN theory guide and actual code in https://github.com/Cantera/cantera/blob/master/src/kinetics/Falloff.cpp#L101 .
 2018-08-27 20:15:35 -04:00
Ray Speth
0417d31d0e [Thermo] Fix constness of PureFluidPhase setTemperature and setDensity 2018-08-20 18:45:57 -04:00
Ray Speth
d3f49e74cb [Python] Fix display of information from errors in callback functions 2018-08-17 14:17:51 -04:00
Ray Speth
a54ab2f3ef [Doc] Update docs related to StFlow restructuring 2018-08-10 18:15:36 -04:00
bangshiuh
ee633f3e16 [1D] Change Poisson equation to first-order difference 2018-08-10 18:15:36 -04:00
bangshiuh
3ade3335de [1D] Deprecate class FreeFlame and class AxiStagnFlow 2018-08-10 18:15:36 -04:00
bangshiuh
2527869536 [1D/Python] Create BurnerIonFlame and add test 
Create a base class (IonFlameBase) for both IonFreeFlame and BurnerIonFlame, and
use the set_axisymmetric_flow() and set_free_flow() methods to select the flow
type.

Also combines FreeFlow and AxisymmetricStagnationFlow classes into class
IdealGasFlow.
 2018-08-10 18:15:36 -04:00
bangshiuh
a5762ea6b6 [1D] Add function to set flow type and make IonFlow inherit from StFlow 2018-08-10 18:15:36 -04:00
Ray Speth
c1067aa6e9 [1D] Move functions from FreeFlame and AxiStagnFlow into StFlow 
This makes it possible to implement alternative constitutive relations
(e.g. ionized or non-ideal gases) as a derived class from StFlow and have them
support all of the standard flame configurations (freely propagating, burner
stabilized, counterflow).
 2018-08-10 18:15:36 -04:00
Ray Speth
fb68cae145 [Thermo] Keep PureFluidPhase state data consistent 
Previously, calls to setTemperature, setDensity, and setState_TR did not result
in the underlying Substance object being updated. In addition, the
isothermalCompressibility and thermalExpansionCoeff methods did not synchronize
the state.

Now, setting the state of the PureFluidPhase object always sets the state of the
Substance object, and no synchronization is required in property calculation
functions.
 2018-08-03 15:18:30 -04:00
Ray Speth
e79cf6f8cb [Transport] Add temperature dependence of rotational relaxation 
Results in increase in mixture-averaged thermal conductivity of ~1% or less, and
a similar increase in laminar flame speeds, at least for some test cases.
 2018-07-30 10:47:49 -04:00
Bryan W. Weber
2f3a0122d6 [Doc] Fix some style typos in the Doxygen docs 2018-07-29 17:47:14 -04:00
Ray Speth
435f28641e [Transport] Indicate value of CK_Mode flag in transportType string 2018-07-11 15:40:28 -04:00
BangShiuh
fa9b9374cf [1D] Add polyfit for electron transport profile 2018-06-15 10:44:46 -04:00
bangshiuh
f7852ad84c [Transport] Add use Blancs law to calculate mobilities 2018-06-15 10:44:46 -04:00
bangshiuh
eeb27d84a9 [1D] Remove charge neutrality solver option from IonFlow 2018-06-15 10:44:46 -04:00
BangShiuh
3a0f46eb56 [Transport] Add class IonGasTransport 2018-06-15 10:44:46 -04:00
BangShiuh
b7e32e4604 [Transport] add dispersion coefficient and quadrupole polarizability 2018-06-15 10:44:46 -04:00
Ray Speth
4b4128aebd [Doc] Note requirement to call modifySpecies and modifyReaction 
Modifying Reaction and Species objects alone does not affect Kinetics or
ThermoPhase objects unless the modified objects are passed back to
modifyReaction or modifySpecies.
 2018-06-07 16:24:19 -04:00
Ray Speth
a1c12b4a3b [Transport] Implement UnityLewisTransport::getMixDiffCoeffsMass 2018-06-07 13:52:26 -04:00
Ray Speth
d4492f3ea3 [Transport] Note required correction velocity for unity Lewis transport 2018-06-07 13:52:26 -04:00
Armin Wehrfritz
d38d9da32c [Transport] Add unity Lewis number transport model 2018-06-07 13:52:26 -04:00
Ray Speth
3c978cdff6 [Equil] Deprecate get/setElementPotentials 2018-06-06 11:54:14 -04:00
Ray Speth
74167cc3eb [Equil] Don't use saved element potentials as initial guess 
Saved element potentials are only valid at equilibrium, and may not be a good
guess for calls to equilibrate() after the state has changed.

By always using the estimation method for the element potentials at the start of
the ChemEquil algorithm, the results of equilibrate() are repeatable, and do not
depend on the results of previous calls to equilibrate().

Resolves #524
 2018-06-06 11:54:14 -04:00
Ray Speth
309871ae88 Use header-only form of libfmt 
Avoids problems when trying to link to static versions of libfmt.a which were
built without -fPIC.
 2018-05-30 14:16:27 -04:00
Ray Speth
3be3f7dad5 Make updates for libfmt 5.0.0 backwards compatible 2018-05-30 14:16:27 -04:00
Bryan W. Weber
99d4972e6b Disable fmtlib fmt macro that shadows existing Group::fmt function 2018-05-30 14:16:27 -04:00
Ray Speth
07eed363fe Use std::sort to eliminate need for vcs_optMax 2018-05-19 22:04:57 -04:00
Nick
cc93ce62ca Add cython func defn to expose species viscosity & test equivalence to single-species species viscosity 2018-04-24 21:54:36 -04:00
Ray Speth
5b4a977df7 [Equil] Improve control of logging in ChemEquil solver 
Use the 'loglevel' argument to the 'equilibrate' function to set the logging
level of the ChemEquil (element potential) solver, instead of relying on the
undocumented, static 'ChemEquil_print_lvl' variable which can only be set from
the C++ interface.
 2018-04-14 16:16:51 -04:00
Bryan W. Weber
a03afbd56e
[1D] Throw an exception if transport state is inconsistent 
The user can enable Soret (thermal) diffusion or multicomponent
transport in either order, but attempts to solve flame problems with
Soret enabled and the mixture-averaged transport approximation will
result in an error
 2018-03-13 10:11:52 -04:00
Ray Speth
6d22be2a6b Mark unused/untested classes as deprecated 
Deprecated thermo classes: Adsorbate, MetalSHEelectrons, MineralEQ3,
MolarityIonicVPSSTP, PhaseCombo_Interaction

Deprecated kinetics classes: AqueousKinetics

Deprecated transport classes: LTPSpecies, LiquidTranInteraction,
LiquidTransport, LiquidTransportData, LiquidTransportParams, SimpleTransport,
SolidTransport, SolidTransportData, Tortuosity

See #267
 2018-02-15 23:50:11 -05:00
Ray Speth
9c50f7528c Add support for Sundials 3.1.0 (also 3.0.0) 2018-02-14 22:22:42 -05:00
Ray Speth
50a3fecb23 Rename Sundials-related macros to avoid name conflicts 2018-02-14 22:22:42 -05:00
Ray Speth
831b92dac4 [Doc/Kinetics] Clarify values returned by getFwdRateConstants 2018-01-06 21:27:42 -05:00
Ray Speth
ebc478f8ec [Thermo] Show values in setDensity / setTemperature exceptions 2018-01-06 21:27:42 -05:00
Ray Speth
2ac8a0ef08 [Thermo] Use min/max temperatures from equation of state 
The values in the liquidvapor.cti should be ignored, since this thermo data is
not actually applicable -- it is just used to set the reference state.
 2017-12-02 19:19:51 -05:00
Bryan W. Weber
16fd18315c Remove HAS_NO_PYTHON configuration variable 
This variable is not needed since in the two places its used we do a
runtime check of the presence of the Python interface anyways
 2017-11-26 16:48:40 -05:00
Evan McCorkle
87a7deb35d Added macro to conditionally exclude boost from API. 2017-10-25 09:30:22 -04:00
Evan McCorkle
686250e51f Partial pimpl for AnyValue to hide boost on API. 
- boost now only included in AnyMap.inl.h (within include/cantera)
 2017-10-25 09:30:22 -04:00
Evan McCorkle
f8d183220c Move AnyValue template definitions to inl file 2017-10-25 09:30:22 -04:00
Evan McCorkle
713b9cc23c Wrapped common uses of boost string algorithms. 
- Limits propagation of boost header and namespace.
 2017-10-25 09:30:22 -04:00
Ray Speth
405750f61d Fix compilation errors due to implicit dependence on <functional> 
Some recent versions of libstdc++ require this header for the declaration of
std::function
 2017-10-05 22:58:19 -04:00
Ray Speth
21c2215117 [Equil] Eliminate switching between dimensional / nondimensional in VCS 
The solver always works in nondimensional units
 2017-10-05 22:58:19 -04:00
Ray Speth
3820ca3147 [Equil] Eliminate "total moles" scaling in VCS solver 2017-10-05 22:58:19 -04:00
Ray Speth
1b97c49d8d [Thermo] Make species size local to SurfPhase 2017-10-05 22:58:19 -04:00
bangshiuh
a99004d8ef add docstring and fix evalResidual 2017-09-22 18:47:18 -04:00
bangshiuh
2472e080c3 [1D] split updateProperties and add evalResidual 2017-09-22 18:47:18 -04:00