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Author SHA1 Message Date
Ray Speth
41a357aec0 Add Eigen submodule (mirrored on Github at Cantera/eigen-mirror) 2016-05-14 21:56:17 -04:00
Ray Speth
41ae065a6e Use Sundials to solve BandMatrix instead of using internal LAPACK 2016-05-14 21:56:17 -04:00
Ray Speth
efe43b389e [1D] Add callback hooks to make debugging 1D solver easier 
This allows one to define functions in Python which will be called after each
successful time step or steady state solve, from which the state of the solver
can be inspected.
 2016-05-14 17:24:16 -04:00
Ray Speth
11db445caf [Thermo/Doc] Explain why Phase::setMolecularWeight exists 2016-05-14 16:43:35 -04:00
Ray Speth
14b9454819 [C++] Clean up of top-level headers 
These headers should only include general functionality, i.e. base classes and
factory methods. Users working directly with derived types can include the
relevant headers directly.

Deprecate some top-level headers which are not really useful.
 2016-05-14 16:10:10 -04:00
Ray Speth
a2aade2419 [Doc] Add C++ example showing initializaton of Kinetics and Transport 2016-05-14 15:01:09 -04:00
Ray Speth
828cca3c42 [1D] Simplify initial conditions for twin flame 2016-05-14 13:45:27 -04:00
Ray Speth
ed72984361 [Test/1D] Add test for twin flame 2016-05-14 13:06:45 -04:00
Santosh Shanbhogue
f699748d0e [1D/Python] Add a Twin Premixed Counterflow Flame class and example 
Resolves #340
 2016-05-14 11:48:53 -04:00
Ray Speth
920ff1d897 [Kinetics] Make better use of local variables 2016-05-12 16:33:33 -04:00
Ray Speth
248874de83 [Doc] Add description of sticking reaction parameterization 2016-05-11 14:45:36 -04:00
Ray Speth
77e6f9c0d0 Deprecate Array2D::axpy 2016-05-10 22:21:28 -04:00
Ray Speth
fc33778451 Use correct value for gas constant 
Even if it's just for part of an initial guess
 2016-05-10 22:16:46 -04:00
Ray Speth
46684646ee [Thermo] DebyeHuckel::_nonpolarActCoeff is a static method 
Definition now corresponds to documentation
 2016-05-10 22:13:43 -04:00
Ray Speth
94be25ae97 Remove duplicate definitions of LTPerror and LTPmodelError 2016-05-10 22:10:49 -04:00
Ray Speth
812290dc37 [Thermo] Deprecate ThermoPhase::installSlavePhases 
For the only class in which this is used (LatticeSolidPhase), all initialization
can be performed in the initThermo method.
 2016-05-10 20:20:35 -04:00
Ray Speth
491816f706 [Thermo] Remove overload IdealSolidSolnPhase::logStandardConc 2016-05-10 18:33:41 -04:00
Ray Speth
8ff82c06ce [Reactor] Add componentName function to ReactorNet and Reactor classes 2016-05-09 22:42:45 -04:00
Ray Speth
3a129677df [Test/Reactor] Add test to calculate sensitivity of ignition delay 
Compare result of calculating sensitivity by modifying Species object
with result using CVODES to integrate sensitivity equations
 2016-05-09 13:24:54 -04:00
Ray Speth
cf13b318f4 [Reactor] Implement enthalpy of formation sensitivity analysis 2016-05-08 18:24:14 -04:00
Ray Speth
f081fa3f91 [Doc] Add NumPy import to Python tutorial 2016-05-05 10:16:13 -04:00
Ray Speth
4eea27b0a4 Update cppformat (now fmt) 
Update to current master (pre-3.0), and change remote repository to reflect name
change from cppformat to fmt. Needed to be updated now because one of the
submodules referenced in the 1.1.0 release no longer exists due to the change in
the Github organization name from cppformat to fmtlib.
 2016-05-03 15:03:52 -04:00
Ray Speth
2561ab82e3 [Equil] Check index bounds for known problems in VCS_SOLVE 
See #187
 2016-05-03 15:03:52 -04:00
Ray Speth
aa5f26bda6 [Thermo] Check dynamic_cast to PDSS_Water 
Resolves #6
 2016-05-03 15:03:52 -04:00
Ray Speth
ca2a330d5f [XML] Include file name in XML-related errors 
Resolves #40
 2016-05-03 15:03:51 -04:00
Ray Speth
26b937651b [XML] Improve error message generated by XML_NoChild 2016-05-03 15:03:51 -04:00
Ray Speth
6003af01a3 [XML] Add version of XML_Node::build that takes file name directly 2016-05-03 15:03:51 -04:00
Ray Speth
c7a1a57fbd [Reactor] Eliminate re-ordering of sensitivity parameters 
Passing the full parameter vector to evalEqs for each reactor and wall
eliminates the need to re-order the parameter vector. Instead, each reactor and
wall just needs to know the indices of its sensitivity parameters, which are now
returned by ReactorNet::registerSensitivityReaction.
 2016-05-01 20:35:34 -04:00
Ray Speth
e13faa1071 [Base] Fix vec2str to actually use provided format string 2016-04-30 16:47:55 -04:00
Ray Speth
0e2ea0964b [Thermo] Add function 'resetHf298' 
Using this instead of modifyHf298 to reset the thermo data to its original
state avoids round-off errors that otherwise make modifications to the
species thermo data irreversible.
 2016-04-30 16:43:37 -04:00
Ray Speth
0f669153fb [Thermo] Remove unnecessary overrides of modifyOneHf298SS 2016-04-30 16:43:37 -04:00
Ray Speth
92e9e08097 [Test] Show largest error component in assertArrayNear 2016-04-29 22:11:17 -04:00
Ray Speth
e454c51925 [Numerics] Show messages from std::exception in CVODES residual function 2016-04-28 22:01:26 -04:00
Ray Speth
cd77a94588 [Numerics] Fix memory leak in CVodesIntegrator 
Memory allocated in CVodesIntegrator::sensInit was not being released.
 2016-04-20 14:35:57 -04:00
Ray Speth
032bb9c363 [Reactor] Move sensitivity parameter vector into FuncEval 
This eliminates the need for class FuncData, and makes it possible to
introduce sensitivity parameters which have a nominal values other than 1.0.
 2016-04-19 16:08:52 -04:00
Ray Speth
51b0e46277 [Thermo] ThermoPhase::modifyOneHf298SS always invalidates cached data 2016-04-18 22:20:06 -04:00
Ray Speth
3566542c0b [Equil] Replace PropertyCalculator with simple lambdas 2016-04-18 20:29:02 -04:00
Ray Speth
f4ad150905 [1D] Sim1D::setProfile checks range of position array 2016-04-18 20:00:15 -04:00
Ray Speth
6a928b57f9 Replace getValue with std::map.at where possible 
Deprecate the two-argument version of getValue, since the C++11 at method does
the same thing.
 2016-04-18 19:34:40 -04:00
Ray Speth
6e3812a828 [Thermo] Remove unnecessary temporary work vectors 2016-04-18 17:52:08 -04:00
Ray Speth
9e9ae783f8 Don't use a vector where a scalar will suffice 2016-04-18 15:36:23 -04:00
Ray Speth
336271c395 [Doc] Clean up redundant "@return returns ..." 2016-04-18 14:58:15 -04:00
Ray Speth
a026c6ad8b [Thermo] Add compatibility check for phases added to MultiPhase 
PureFluidPhase and WaterSSTP are not compatible with MultiPhase since they are
already multi-phase mixtures.

Resolves #306
 2016-04-18 14:40:28 -04:00
Ray Speth
32b3543cbe [Thermo] Introduce Phase::compositionChanged 
This function is called after any change in composition, and can be used by
phases to update quantities that are affected by the composition change, instead
of needing to overload all of the different functions which update the
composition.
 2016-04-17 23:58:34 -04:00
Ray Speth
ac2361ee53 [Thermo] Deprecate IdealSolidSolnPhase::referenceConcentration 2016-04-17 22:49:28 -04:00
Ray Speth
994c9d1afb [CTML] Deprecate addInteger and CTML_Version 2016-04-16 23:55:51 -04:00
Ray Speth
56f49ef444 Miscellaneous jargon cleanup 2016-04-16 22:32:49 -04:00
Ray Speth
80fcc92129 [Thermo] Deprecated constructPhaseFile and constructPhaseXML methods 
These methods were only defined for HMWSoln and IonsFromNeturalVPSSTP, and just
do the same thing as initThermoFile and importPhase (respectively).
 2016-04-16 22:08:39 -04:00
Ray Speth
111b4909c9 [Thermo] Deprecate class SemiconductorPhase 
Can't be constructed from ThermoFactory, and constructor from file is not
implemented. Also, the getChemPotentials method uses the m_work array, which is
never initialized because the private method initLengths() is never called.

See #267
 2016-04-16 21:06:49 -04:00
Ray Speth
f583bd4530 [Doc] Convert HTML tags to Markdown in Doxygen docs 2016-04-16 20:58:38 -04:00