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63 commits

Author SHA1 Message Date
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
Victor Brunini
93fcf181b1 Initial pass at implementing Maskell solid solution ThermoPhase. 
Based on Maskell, Shaw, and Tye, Electrochimica Acta 28(2) 225-230 1983.
Includes unit tests checking calculation of the chemical potential values
and parsing of the mixing enthalpy parameter from an XML file.
 2014-02-28 00:38:09 +00:00
Ray Speth
c34877a96f [ck2cti] Fix support for species names containing '+' and '=' 
This addesses a parsing error that would occur if a mechanism contained both
'foo' and 'foo+', where reactions written as 'foo+bar' would be parsed as a
reaction with 'foo+' and 'bar'.

See Issue 182.
 2014-01-24 20:40:26 +00:00
Bryan W. Weber
1d1ad21840 [ck2cti] Fix for support of unterminated thermo sections 
Fixes the case where the next section header contains a modifier, e.g. 'thermo
all' or 'reactions <units>'.

See Issue 199.
 2014-01-06 18:47:02 +00:00
Bryan W. Weber
e3ab2dbf8a [ck2cti] Improve handling of duplicate species 
Warn when a species is given multiple times in the input list. Do not add the
duplicate species to speciesList.

Resolves Issue 199.
 2014-01-06 18:46:49 +00:00
Ray Speth
b5e540c903 [Python] Remove the legacy Python module 2013-12-09 01:35:08 +00:00
Ray Speth
07739c4b1f [Cython] Move CTI/CTML converter tests from old Python module to Cython module 2013-12-09 01:34:50 +00:00
Ray Speth
a289e6f613 [ck2cti] Add support for species names containing '+' and '=' 2013-12-06 23:15:24 +00:00
Ray Speth
a786135f13 [ck2cti] Add support for truncated section header names 
Accept truncated section names such as 'REAC' for 'REACTIONS' and
'ELEM' for 'ELEMENTS'.
 2013-12-06 23:15:18 +00:00
Ray Speth
1a291b47fe [CTI] Add optional 'note' field to Phase definitions 
The note field is preserved when converting to XML, and can be used to
store extra information used by applications other than Cantera.
 2013-12-05 20:54:08 +00:00
Ray Speth
94f1b35b79 [ck2cti] Partial support for scientific notation in stoichiometric coefficients 
This won't work for positive exponents, because the '+' will still be
interpreted as a delimiter between terms of the reaction expression.
 2013-10-21 01:55:18 +00:00
Ray Speth
a20fd58000 [1D] Fix save/restore when mechanism size differs 
The failures were caused when attempting to restore the tolerance vectors, which
have a value for each species. Since these tolerances are usually the same for
all species, the last value in the array can be used to extend the array to the
required length.

Also add some tests for this feature.
 2013-07-18 00:04:13 +00:00
Ray Speth
f7fc700c8c [ck2cti] Fix third-body reactions with explicit reverse rate expressions 2013-07-08 01:35:33 +00:00
Ray Speth
a69d56ab28 [ck2cti] Check for duplicate thermo entries 
By default, raise an exception.
With '--permissive', use the first entry found.
 2013-07-08 01:35:30 +00:00
Ray Speth
5d26a264f4 [ck2cti] Add limited support for unterminated sections 
Each section of the input file should end with 'END'. Other utilities that work
with these files don't always require this, so we allow unterminated sections
if the '--permissive' flag is used, otherwise these are considered errors.
 2013-07-08 01:35:27 +00:00
Ray Speth
812ec6ef77 [ck2cti] Fix for mechanism files with in-line transport data 2013-07-08 01:35:23 +00:00
Ray Speth
e8ab4dda28 [ck2cti] Fix handling of thermo entries with end-of-line comments 2013-07-08 01:35:20 +00:00
Ray Speth
f1e5183431 [ck2cti] Fix to allow species names starting with special characters 2013-07-08 01:35:15 +00:00
Ray Speth
08724c9ac3 [ck2cti] Translate "chemically activated" reactions 
These are reactions with an additional set of Arrhenius parameters labeled
'HIGH' in the input file. They may also have a set of falloff function
parameters.
 2013-07-06 21:44:10 +00:00
Ray Speth
77ccab92bd [Kinetics] Implement evaluation of "chemically activated" reaction rates 2013-07-06 21:44:02 +00:00
Ray Speth
ad2baad993 [Reactor/Test] Added a regression test for reactor surface chemistry 2013-05-23 19:32:31 +00:00
Ray Speth
40d190cd89 [Test/Cython/1D] Added a test for counterflow diffusion flames 2013-01-17 15:30:50 +00:00
Ray Speth
183af676d5 [ck2cti] Added support for the UNITS keyword 2013-01-11 22:56:25 +00:00
Ray Speth
994acf84ea [ck2cti] Added ability to convert falloff reactions with explicit third bodies 
For reactions written as: R1+R2(+S1)=P1(+S1), the implication is that
the third-body efficiencies for all colliders besides S1 are zero.
 2013-01-11 22:56:05 +00:00
Ray Speth
ecb6c75cc8 [Test] Added outline for tests of ThermoPhase constructors 2013-01-11 22:55:56 +00:00
Ray Speth
ea16489a82 Added data files needed for transport import tests 2012-08-29 22:32:47 +00:00
Ray Speth
f23c4fa940 Added a test for handling of explicit reaction orders in Chemkin input files 2012-08-17 16:43:02 +00:00
Ray Speth
7a327abb16 Added test for handling of explicit reverse rate constants in Chemkin input files 2012-08-17 16:42:53 +00:00
Ray Speth
eb9441182d Added test for converting "SRI" falloff functions from Chemkin input files 2012-08-17 16:42:43 +00:00