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91 commits

Author SHA1 Message Date
Santosh Shanbhogue
d1df40af87 Separate transport data from comments in parseTransportData 2016-12-09 19:59:52 -05:00
Santosh Shanbhogue
3f382e2590 Add test to catch superflous entries in a tranport file 2016-12-09 19:59:52 -05:00
Ray Speth
8e6d53d18b Enable parsing of composition strings when species names contain colons 2016-11-25 18:19:38 -05:00
Ray Speth
3300611379 Allow colons in species names in CTI phase definitions 2016-11-25 18:19:38 -05:00
Bryan W. Weber
05ad05c904 [ck2cti/Test] Add tests for explicit reverse reaction equal to zero 2016-11-25 18:18:38 -05:00
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
aa42aa5c81 [ck2cti] Add tests for surface mechanism conversion 2016-07-15 17:57:13 -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
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
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
4efad93a6d [Kinetics] Fix handling of integral, explicit reaction orders 
If any of the reaction orders differ from the corresponding stoichiometric
coefficients, the reaction needs to be handled as the general case, instead of
just when the orders are non-integral.
 2015-06-22 11:56:56 -04:00
Ray Speth
e34b2739b2 [Test] Move "negATest" to GTest suite 2015-06-16 16:16:21 -04:00
Ray Speth
25953f94d4 [Transport] Make transport XML node optional 
The default is equivalent to specifying <transport model="None">
 2015-04-22 14:08:24 -04:00
Andreas Rücker
49c963143e [1D] Add simple radiation model for flames 
Implements the radiation model of Liu & Rogg (1991). Optically thin limit,
gray-gas approximation using Planck mean absorption coefficients. Considers
emissions from CO2 and H2O, with the temperature-dependent absorption
coefficients calculated using polynomial fits to results from RADCAL
(Grosshandler, 1993).
 2015-01-15 21:15:15 +00:00
Ray Speth
9f6c9e3a46 [ck2cti] Fix reading some input files containing non-unicode characters 
In Python 3, attempting to convert some mechanisms would give errors like the
following:

UnicodeDecodeError: 'utf-8' codec can't decode byte 0x96 in position 348:
invalid start byte
 2015-01-12 19:55:37 +00:00
Ray Speth
5958578c40 [Kinetics] Check for negative and non-reactant reaction orders 
Allow non-reactant orders for electrochemical reactions

Allow negative orders specifically requested, e.g. by setting the
'negative_orders' option in the CTI definition of the reaction.
 2014-11-15 00:47:25 +00:00
Ray Speth
be585aab3e [Kinetics] Implement direct constructor for ChebyshevRate 2014-11-11 00:11:33 +00:00
Ray Speth
191e9bcc42 [Kinetics] Implement direct constructor for P-log reactions 2014-11-11 00:11:31 +00:00
Ray Speth
b4afcd3e8e [Kinetics] Implement addReaction using Reaction objects for GasKinetics 
This covers elementary, third-body, and falloff reaction types
 2014-11-11 00:11:25 +00:00
Ray Speth
24c509f539 [Kinetics] Fix some cases where duplicate reactions were not detected 
Also add several tests which check that the various kinds of duplicate
reactions are being identified as errors or allowed as intended.
 2014-11-07 02:15:03 +00:00
Ray Speth
5cb1d6b338 [Test] Add some SpeciesThermoInterpType tests 2014-10-15 02:03:03 +00:00
Ray Speth
53102e8d70 [Test] Convert 'fracCoeff' test to GTest 2014-09-26 13:45:06 +00:00
Ray Speth
337c573958 [Test] Move NASA9poly test to GTest test suite 2014-09-24 23:18:01 +00:00
Ray Speth
de9928977c [ck2cti] Preserve mechanism header comment block 2014-09-24 23:17:47 +00:00
Ray Speth
a3bba51f06 [ck2cti] Preserve comments in the REACTIONS section 2014-09-24 23:17:44 +00:00
Ray Speth
ab6ae72e0d Add missing reaction to "h2o2" mechanism 
This mechanism, which is supposed to be the H2 mechanism extracted from GRI-3.0,
was actually missing the reaction H+O2+M <-> HO2+M. This updates the original
input file, regenerates h2o2.cti, and updates the blessed output file for one
test (which changed because the newer version of ck2cti actually retains the
given precision of the transport properties).
 2014-09-23 02:20:49 +00:00
Ray Speth
83ae446142 Remove redundant copy of h2o2.xml 2014-09-23 02:20:43 +00:00
Ray Speth
2b67ec4538 [Test] Add surface kinetics test based on the sofc.py example 2014-07-30 16:59:30 +00:00
Ray Speth
4236c97259 [Test] Add multiphase equilibrium tests based on 'adiabatic.py' example 2014-07-30 16:59:23 +00:00
Bryan W. Weber
a03b7d6123 [ck2cti/test] Add test for empty reaction section in CK input file 2014-07-17 15:36:53 +00:00
Ray Speth
868573080d [Python/1D] Add premixed counterflow flame configuration 2014-07-10 22:34:24 +00:00
Ray Speth
c29ae666c0 [CTI] Allow non-integer atomicity 
This allows specification of lumped species with average compositions,
such as C10.6H21.8.
 2014-06-06 00:18:13 +00:00
Ray Speth
3e3557e756 [Test] Add more tests of the VCS equilibrium solver 
These tests are based on the 'plasma_equilibrium.py' example, and include
a fairly large number of phases, some of which are only present for certain
temperature ranges.
 2014-05-27 02:54:02 +00:00
Ray Speth
2df0396879 [ck2cti] Relax formatting requirement for Chebyshev coefficients. 
Allow coefficient data to begin on the same line as the declaration of the
order of the polynomial in each dimension.

Fixes Issue 219.
 2014-05-07 21:57:34 +00:00
Ray Speth
d6a3ea4aa7 [ck2cti] Allow stoichiometric coefficients ending in decimal points 
Fixes Issue 220.
 2014-05-07 21:57:22 +00:00
Ray Speth
9cddf5aaed Add test to check that error messages from ctml_writer are propagated 2014-05-06 14:39:54 +00:00
Ray Speth
5cb1c787ad [CTI] Allow omitting third body in Chebyshev reaction equations 2014-05-06 14:39:01 +00:00
Ray Speth
87bea8ae30 [CTI] Relax formatting requirements for third bodies in reaction strings 
Allow 'A + B (+M)' in addition to 'A + B (+ M)'
 2014-05-06 14:38:50 +00:00
Ray Speth
f8ff70ed38 [ck2cti] Make 'PCHEB' and 'TCHEB' keywords case insensitive 
Fixes Issue 213.
 2014-04-08 19:39:16 +00:00
Victor Brunini
7abb459bbe Implement MaskellSolidSolnPhase::standardConcentrations() and getActivityConcentrations() 2014-03-06 22:30:19 +00:00
Victor Brunini
5898bf025f Implement MaskellSolidSolnPhase::getPartialMolarVolumes() 
User VPStandardStateVP as base class and just return
the standard state molar volumes.
 2014-03-06 20:23:23 +00:00
Victor Brunini
32ce311bed Fix Issue 209. 
installShomateThermoFromXML now checks that
7 coefficients are supplied in the floatArray and
throws if that is not the case.

Also update MaskeLLSolidSolnPhase_Test xml files
to correctly contain 7 coefficients to not trigger
the newly added throw.
 2014-03-06 00:08:58 +00:00