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244 commits

Author SHA1 Message Date
Ray Speth
50d0f9913f [Test] Make reaction rate comparisons more granular 2016-10-15 13:36:38 -04:00
Ray Speth
f17750e483 Make species names case-preserving instead of case-sensitive 
This improves interoperability when working with mechanisms which use differing
conventions for naming species using uppercase or lowercase.
 2016-10-13 18:40:03 -04:00
Ray Speth
4582e724ee Eliminate compiler warnings issued by Visual Studio 2015 2016-07-30 23:09:17 -04:00
Ray Speth
ac7a9bd238 Deprecate copy constructors for eventually-noncopyable objects 
The following classes (and their children) will be non-copyable and
non-assignable after Cantera 2.3:
  - ThermoPhase
  - Kinetics
  - Transport
  - Species
  - SpeciesThermoInterpType
  - MultiSpeciesThermo
  - VPSSMgr
  - PDSS
  - ResidJacEval
  - RootFind
 2016-07-29 18:57:29 -04:00
Ray Speth
e90dbcb27e Remove unnecessary reaction from ptcombust.cti 
The current methods for handling negative species do not have the problem
described.
 2016-07-28 22:38:05 -04:00
Ray Speth
fd9d60f1ec [ck2cti] Add support for MWON and MWOFF keywords 2016-07-28 18:40:10 -04:00
Ray Speth
1e5eb8c871 [Kinetics] Add option for Motz & Wise correction to sticking reactions 2016-07-28 18:38:40 -04:00
Ray Speth
791c9d1599 [Test] Relax tolerance on Polyfit.exact_fit test 
Done to avoid spurious test failures on some platforms.
 2016-07-25 16:13:59 -04:00
Ray Speth
aa42aa5c81 [ck2cti] Add tests for surface mechanism conversion 2016-07-15 17:57:13 -04:00
Ray Speth
2c005759b7 [Thermo] Combine SpeciesThermo and GeneralSpeciesThermo 
The new class is named MultiSpeciesThermo, so that (eventually) the name
SpeciesThermo can be used for the single-species class SpeciesThermoInterpType.

Currently, trivial wrappers for classes named SpeciesThermo and
GeneralSpeciesThermo to maintain backwards compatibiity for Cantera 2.3.
 2016-06-23 17:00:15 -04:00
Ray Speth
3d6368b70a [Thermo] Deprecate unused SpeciesThermoInterpType methods 
Deprecate modifyParameters and the default constructor for all classes
derived from SpeciesThermoInterpType.
 2016-06-23 13:45:51 -04:00
Ray Speth
7d18120c4d [ck2cti] Allow elements/isotopes with custom atomic weights 
Resolves #344
 2016-06-22 20:22:58 -04:00
Ray Speth
efb068e319 [Numerics] Modify polyfit to use Eigen instead of fortran/f2c code 2016-05-14 22:00:22 -04:00
Ray Speth
230688d31d [Test] Add test of polyfit function 2016-05-14 22:00:22 -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
6003af01a3 [XML] Add version of XML_Node::build that takes file name directly 2016-05-03 15:03:51 -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
1ba5f6b879 [Kinetics] Allow adding species after reactions for homogeneous kinetics 
This enables incremental mechanism construction for gas phase kinetics. For
surface kinetics, adding new species changes the kinetics species index of
existing species in other phases, so this feature is disabled.
 2016-04-16 11:52:08 -04:00
Ray Speth
7ee47585ae [Test] Fix compiler warnings in tests 2016-04-15 17:33:11 -04:00
Ray Speth
1f231d1dd0 [Kinetics] Eliminate need for 'finalize' method 
All reaction-sized arrays are now allocated as reactions are added, which means
that the finalize() method is unnecessary and reactions can be continuously
added, even after the Kinetics object has been used for rate calculations.
 2016-04-15 17:05:10 -04:00
Ray Speth
7124385292 [Test] Make deprecation warnings fatal in test suites 
This ensures that deprecated methods aren't being called anywhere in the test
suite, without having to manually scan the test output for warning messages.
 2016-04-15 12:04:08 -04:00
Ray Speth
c0c9a4ef31 [Test] Add more tests of DenseMatrix 2016-04-13 21:11:05 -04:00
Ray Speth
7af1b4b60f [Numerics] Fix invalid memory access in DenseMatrix increment 
This method now works for rectangular matrices
 2016-04-13 21:11:05 -04:00
Ray Speth
bd24aeb926 [Numerics] Fix DenseMatrix::mult to work for rectangular matrices 2016-04-13 21:11:05 -04:00
Ray Speth
b94e272291 [Numerics] Fix invalid memory access in DenseMatrix::mult 
Results were incorrect for rectangular matrices
 2016-04-13 21:11:04 -04:00
Ray Speth
9e5362a762 [ck2cti] Add support for Chemkin-style extended elemental composition 
Support for elemental composition written on additional lines indicated by
Fortran line-continuation character ('&').
 2016-04-08 16:27:32 -04:00
Ray Speth
233399f899 [ck2cti] Fix conversion of NASA9 thermo with only one temperature range 2016-03-28 12:48:10 -04:00
Ray Speth
dfb4d62e12 [1D/Test] Add test for ImpingingJet and ReactingSurface1D 2016-03-27 17:07:37 -04:00
Ray Speth
77c744204e [1D] Try harder to find non-extinct diffusion flames when using 'auto' 
Increasing the density of grid points is more likely to lead to a non-extinct
solution, but takes longer to solve. To give good average-case performance,
first try solving on a grid with few points, then increase the number of points
until a reacting solution is found, if possible.
 2016-03-27 17:07:36 -04:00
Ray Speth
f0a1e25cd9 [1D] Better initial grid for CounterflowPremixedFlame 2016-03-25 12:21:19 -04:00
imitrichev
a68cdecd94 [Test] Add test for specifying non-reactant orders in CTI files 2016-02-27 14:14:51 -05:00
pwcnorthrop
1183479f88 Add RedlichKister tests and sample case for LiC6 electrode 
See #293
 2016-02-17 23:34:36 -05:00
Ray Speth
9a8d24463d [Test] Add tests for class BandMatrix 2016-02-04 14:45:36 -05:00
Ray Speth
a75a8f2c82 [Test] Move testIAPWSPres into the gtest suite 2015-11-24 10:59:15 -05:00
Ray Speth
61a457121a [Test] Move testIAPWSTripP into the gtest suite 2015-11-24 10:59:14 -05:00
Ray Speth
1cc0d42988 [Test] Move tests for WaterPropsIAPWSphi to gtest suite 
Remove test-related functions from the implementation.
 2015-11-24 10:59:14 -05:00
Ray Speth
a7db9a7411 Fix LD_LIBRARY_PATH order when running tests 
build/lib needs to be first in case LD_LIBRARY_PATH contains another Cantera
installation.

Resolves #310.
 2015-11-22 17:04:05 -05:00
Ray Speth
4a411b76bb Use git submodule for googletest 2015-10-18 18:54:09 -04:00
Ray Speth
91d3002df1 Make use of "make_shared" where possible 2015-10-17 18:58:50 -04:00
Ray Speth
a945ef2c23 Make use of initializer lists where appropriate 2015-10-17 18:58:50 -04:00
Ray Speth
fb4eece9f8 Use std::unique_ptr instead of raw pointers where appropriate 2015-10-14 18:45:23 -04:00
Ray Speth
71bb73b728 Eliminate unnecessary calles to std::string.c_str() 2015-10-14 18:45:22 -04:00
Ray Speth
92d3ba0bf7 [Test] Enable DeprecationWarning in Python test suite 2015-10-07 11:45:55 -04:00
Ray Speth
5926d2db7c [ck2cti] Handle reactions containing 'hv' pseudospecies 
Convert to an irreversible reaction and ignore the photon.
 2015-10-05 14:59:35 -04:00
Ray Speth
bb2d1c0993 [Thermo] Prevent setting thermodynamic state variables to NaN 
Throwing an exception when a state variable is being set to NaN transforms some
reactor network integration errors from unrecoverable errors into recoverable
errors.
 2015-08-23 17:09:17 -04:00
Ray Speth
bfb20e1f50 Consistently use vector_fp and vector_int typedefs 2015-08-02 23:06:16 -04:00
Ray Speth
ceefc5ecb0 Consistently use ThermoPhase::RT() 2015-08-02 23:06:16 -04:00
Ray Speth
e4c45b6429 General whitespace cleanup 
Remove unnecessary blank lines and trailing whitespace. Replace tabs with
spaces.
 2015-08-02 23:06:15 -04:00
Ray Speth
b7a5aff900 [Thermo] Convert Shomate coefficients when creating objects 
Do conversion to nondimensional units once when creating the ShomatePoly object,
instead of every time that properties are calculated.
 2015-07-17 18:18:03 -04:00
Ray Speth
546289f737 Remove deprecated code with functional alternatives 2015-07-13 18:59:09 -04:00