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1268 commits

Author SHA1 Message Date
Ingmar Schoegl
d263566670 [Reactor] Deprecating magic numbers. 
* add deprecation warning for int ReactorBase::type() (to be changed after Cantera 2.5)
 * introduce temporary std::string ReactorBase::typeStr() (to be renamed after Cantera 2.5)
 * deprecate all functions using the old call and introduce associated temporary functions
 2019-08-01 15:37:48 -04:00
Bryan W. Weber
386c215b3b [Thermo] Deprecate PureFluid, use PureFluidPhase instead 
The convenience wrapper PureFluid class can be replaced by
PureFluidPhase::initThermoFile or other methods of creating ThermoPhase
instances.
 2019-07-30 13:24:11 -04:00
Steven DeCaluwe
2d2004da7e Exposing getDeltaEnthalpies to Matlab interface. 
The general intent here was to enable calculating reaction enthalpies in the
Matlab toolbox, as part of the li-ion battery simulations in PR #563.

This required several changes:

- Create getDeltaEnthalpies.m in Matlab toolbox/@Kinetics, as well as similar
methods for Gibbs free energy and entropy of reaction
- Add kin_getDelta to kineticsmethods.cpp.
- Add getPartialMolarEnthalpies to metalPhase class (it returns all zeros).

Note that similar methods are not enabled for the corresponding
'Standard State' methods, for the time being.  Mainly because it is
difficult for me to envision a significant use case, but also because of
some lingering confusion between 'standard' and 'reference' states in
Cantera's codebase.
 2019-06-27 18:03:07 -04:00
bryanwweber
8502d18ff7 Initialize m_units in AnyMap default constructor 
Without this initialization, VS2017 (VC 14.1) complains there is a missing default constructor for UnitSystem.
 2019-06-27 16:00:01 -04:00
Ray Speth
a247d0f4eb [Reactor] Use correct phase state after mass flow rate evaluation 
A user-defined mass flow rate function can modify the ThermoPhase object used by
a reactor, for example if it depends on calculating some property of a different
reactor. To make sure that the reactor governing equations are evaluated
correctly, the ThermoPhase state needs to be set after all user-defined
functions have been called.
 2019-06-27 10:47:05 -04:00
Ingmar Schoegl
ae792dde00 implemented limited advance step 2019-06-26 13:48:01 -04:00
Ray Speth
b77f368ead [Input] Instantiate BinarySolutionTabulatedThermo from YAML 2019-06-25 22:30:59 -04:00
Ray Speth
53faf54ceb [Thermo] Add ThermoPhase.standardConcentrationUnits method 
This method returns the units of the concentration-like terms appearing
in rate expressions, and are needed in order to convert rate constants
from user-specified input units to Cantera's MKS+kmol system.
 2019-06-25 22:30:59 -04:00
Ray Speth
0b04881b8d [Input] Handle "declared-species" option for adding reactions from YAML 2019-06-25 22:30:59 -04:00
Ray Speth
69371e5751 [Python] Implement Reaction constructors from YAML files/strings 2019-06-25 22:30:59 -04:00
Ray Speth
8037497dd3 [Python] Implement Species constructors from YAML files/strings 2019-06-25 22:30:59 -04:00
Ray Speth
040ffe4711 [Doc] Add comments to AnyMap and AnyValue classes 2019-06-25 22:30:59 -04:00
Ray Speth
672b55a72f Add AnyValue::getMapWhere function 2019-06-25 22:30:59 -04:00
Ray Speth
d77a5979a8 [Input] Provide context for more errors in YAML processing 2019-06-25 22:30:59 -04:00
Ray Speth
b1273301cc [Input] Create Metal objects from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
088e0031fd [Input] Create LatticePhase and LatticeSolidPhase from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
f1937bfada [Input] Create IdealSolidSolnPhase objects from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
3011374ff6 [Input] Create ConstDensityThermo objects from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
9e98aef969 [Input] Create RedlichKwongMFTP objects from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
b0209bdf37 [Input] Store additional reaction data in 'input' map 2019-06-25 22:30:59 -04:00
Ray Speth
26bd71af53 [Input] Create Surface and Edge phases from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
6a8c378846 [clib] Add functions for creating objects directly from input files 
These methods work with YAML, CTI, and XML input files.
 2019-06-25 22:30:59 -04:00
Ray Speth
338a38b87c [Input] Store additional species transport data in TransportData object 2019-06-25 22:30:59 -04:00
Ray Speth
3028c14a10 Improve setting of default energy and pressure units 
Only treat activation energies as a special case, rather than all molar
energies. Units of activation energy can be set either explicitly or by setting
units for energy and quantity. Only the case where activation energies are given
as temperatures needs to be specified explicitly.

Allow setting of default energy units, which allows calories to be used.

Also add dyn/cm^2 as an option for pressure units.
 2019-06-25 22:30:59 -04:00
Ray Speth
7d964dae47 [Input] Create MaskellSolidSoln objects from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
a3024d7699 [Input] Create IonsFromNeutral objects from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
8b47274765 [Input] Create DebyeHuckel and PDSS_Water objects from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
fb1054a259 Fix AnyMap compilation issues with some compilers 
Some versions of G++ complained about being unable to decide between the const
and non-const functions. Rewriting without the use of the deprecated
std::mem_fun is the simplest fix.
 2019-06-25 22:30:59 -04:00
Ray Speth
89838c3ffb [Input] Use YAML 'equation-of-state' field to create PDSS objects 2019-06-25 22:30:59 -04:00
Ray Speth
6dac1b0409 [Input] Allow mapping for Arrhenius parameters, and use this as the default 
Pressure-dependent Arrhenius reactions now use a list of mappings instead
of a more complicated nested list structure.
 2019-06-25 22:30:59 -04:00
Ray Speth
fdfbc58a1e [Input] Search current directory for referenced YAML input files 2019-06-25 22:30:59 -04:00
Ray Speth
2c58dd78c6 [Input] Create FixedChemPot objects from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
a5bf674419 [Input] Cache parsed YAML files to speed up repeated reads 2019-06-25 22:30:59 -04:00
Ray Speth
6d6f34bee3 [Input] Read species Transport data from YAML / AnyMap 2019-06-25 22:30:59 -04:00
Ray Speth
96124f8455 [Input] Store phase definition parameters in the ThermoPhase object 2019-06-25 22:30:59 -04:00
Ray Speth
f0dc990764 Create a complete Kinetics object from a YAML input file 2019-06-25 22:30:59 -04:00
Ray Speth
f4d45f8a85 Create a complete ThermoPhase object from a YAML input file 2019-06-25 22:30:59 -04:00
Ray Speth
c8b737035d [Thermo] Add method for setting the state using an AnyMap 
Analogous to ThermoPhase::setStateFromXML, but more flexible
 2019-06-25 22:30:59 -04:00
Ray Speth
3251a3533e Add AnyMap::erase method 2019-06-25 22:30:59 -04:00
Ray Speth
0264c66f79 Add const version of AnyMap operator[] 
Reduces the need to use the at() function
 2019-06-25 22:30:59 -04:00
Ray Speth
7d3488a973 Add AnyMap.keys_str function 2019-06-25 22:30:59 -04:00
Ray Speth
a32e32b7d7 Remove AnyMap traversal using "/" as a path delimiter 
This feature was unused, and interfered with the use of "/" as a delimiter
for YAML keys indicating keys in other input files.
 2019-06-25 22:30:59 -04:00
Ray Speth
e28c9add21 Add variants of AnyValue.asMap for accessing lists of maps 2019-06-25 22:30:59 -04:00
Ray Speth
71bf44d11f [Input] Parse YAML entries for Species objects 2019-06-25 22:30:59 -04:00
Ray Speth
84fa231ea2 [Input] Read local 'units' definitions in reaction and thermo entries 
Move 'convert' functions that work with missing keys to AnyMap class.
 2019-06-25 22:30:59 -04:00
Ray Speth
6e3053dd1c Add function for setting default units from a std::map 
This is the form that will be used when reading units from a YAML
input file.
 2019-06-25 22:30:59 -04:00
Ray Speth
f0bb0d2262 Make AnyMap iterable 2019-06-25 22:30:59 -04:00
Ray Speth
74eec731f1 Add a version of UnitSystem.convert that handles default values 2019-06-25 22:30:59 -04:00
Ray Speth
2b41486850 [Input] Parse YAML entries for NASA 7-coefficient polynomials 2019-06-25 22:30:59 -04:00
Ray Speth
3eaa32dea3 [Thermo] Make SpeciesThermoInterpType objects default constructible 
Also provide setters for all all parameters which were set by the
constructor.
 2019-06-25 22:30:59 -04:00