Commit graph

372 commits

Author SHA1 Message Date
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
4c5040e829 [Input] Parse YAML entries for piecewise Gibbs (Mu0Poly) species thermo 2019-06-25 22:30:59 -04:00
Ray Speth
f0bb0d2262 Make AnyMap iterable 2019-06-25 22:30:59 -04:00
Ray Speth
86c73dad20 [Input] Parse YAML entries for constant cp species thermo 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
7211f08891 [Input] Parse YAML entries for NASA 9-coefficient polynomials 2019-06-25 22:30:59 -04:00
Ray Speth
7ff6e8fac2 [Input] Parse YAML entries for Shomate polynomials 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
aef101fee7 [Input] Parse YAML entries for Chebyshev reactions 2019-06-25 22:30:59 -04:00
Ray Speth
7a97ff9917 Add optional length check when converting AnyValue to vector 2019-06-25 22:30:59 -04:00
Ray Speth
b54ea8bd82 [Input] Parse YAML entries for Plog reactions 2019-06-25 22:30:59 -04:00
Ray Speth
cb31c297cf [Input] Parse YAML entries for falloff and chemically activated reactions 2019-06-25 22:30:59 -04:00
Ray Speth
8b502d4065 [Input] Parse YAML entries for three body reactions 2019-06-25 22:30:59 -04:00
Ray Speth
0220e11ef9 Allow conversion from long int to double in AnyValue.asMap 2019-06-25 22:30:59 -04:00
Ray Speth
de80f06887 [Input] Parse YAML entries for elementary reactions 2019-06-25 22:30:59 -04:00
Ray Speth
224c46ebbb Add functions for converting units from AnyValue instances 2019-06-25 22:30:59 -04:00
Ray Speth
65121becac Add special handling of activation energies to class Units 2019-06-25 22:30:59 -04:00
Ray Speth
da097631e3 UnitSystem class supports default source units for conversions 2019-06-25 22:30:59 -04:00
Ray Speth
c9b7de3b70 Add support for metric prefixes to class Units 2019-06-25 22:30:59 -04:00
Ray Speth
b8cb2c30f8 Add 'Units' class for doing conversions with dimensionality checks
Introduces a new, more natural notation for writing unit strings,
for use in YAML input files. Unlike 'toSI', conversions are checked for
dimensional consistency.
2019-06-25 22:30:59 -04:00
Ray Speth
ea88d4f9fb Add "get" functions to AnyMap
Simplify the common use case of checking for a key and using a default
value when it is missing.
2019-06-25 22:30:59 -04:00
Ray Speth
530adbb931 Add automatic conversions to vector<AnyValue> 2019-06-25 22:30:59 -04:00
Ray Speth
e5bd0b136f Allow AnyValue to convert implicitly from long int to double 2019-06-25 22:30:59 -04:00
Ray Speth
00f6b88fa4 [Input] Implement construction of AnyMap from YAML string/file 2019-06-25 22:30:59 -04:00
Ray Speth
d6d91f4d98 [Thermo] Fix updating state of PDSS_IonsFromNeutral objects
Setting T and P now updates the state of the underlying "neutral
molecule phase".

Also removed the unimplemented setState_TR method.
2019-03-06 19:50:16 -05:00
Ray Speth
aceb896f62 [Thermo] Fix BinarySolutionTabulatedThermo updates when only T changes
In the case where temperature changes but the mole fractions are the same, we
still need to apply the enthalpy and entropy offsets to the tabulated species.
2019-03-06 19:48:45 -05:00
Ray Speth
ec7f779434 [Input] Include more significant digits for Redlich-Kwong coefficients
ctml_writer was severely truncating Redlich-Kwong coefficients when converting
from CTI to XML formats, keeping only 5 significant digints in the "a"
coefficients and two decimal digits in the "b" coefficients, which is less than
what is used even in the example CTI files. The use of the "%f" format also
meant that the precision depended on input units.
2019-03-05 16:09:55 -05:00
Ray Speth
5ad656e342 [ck2cti] Fix Chebyshev rate constant when using local quantity units
Since the leading Chebyshev coefficient has effective units like
log(cm^3/kmol), it needs to be converted directly to the default units of
the CTI file.

Analogous to the fix for PLOG reactions in #435.
2019-02-28 22:37:38 -05:00
Ray Speth
540777c32b [ck2cti] Fix handling of reaction units settings not on last line
Fixes a regression introduced in d56b6205fa.
2019-02-25 11:06:12 -05:00
Ray Speth
8bcb62f727 Fix GRI3.0 transport coefficients
The old (C++) ck2cti program unnecessarily rounded some species transport
coefficients. This updates the coefficients in the input files derived from GRI
3.0, and updates the test comparisons for affected tests.
2019-02-25 11:05:40 -05:00
Bryan W. Weber
7691d7f9d3
Remove execute bits from test data files 2019-02-22 09:17:20 -05:00
Steven DeCaluwe
05fdd356f2 Updates to BinarySolutionTabulatedThermo and test file.
-Fixes small typo id incclude/cantera/base/utilities.h docstring
-Removes `m_formGC` from BinarySolutionTabulatedThermo class, and
instead utilizes version and functionality inherited from parent
class `IdealSolidSolnPhase`.
-Moves samples/matlab/lithium_ion_battery/lithium_ion_battery.cti
to data/inputs/lithium_ion_battery.cti
-Fixes typo in test/data/BinarySolutionTabulatedThermo.cti
-Updates expected_result values in several test cases in
test/thermo/BinarySolutionTabulatedThermo_Test.cpp
2019-02-20 21:39:22 -05:00
Jamie
a7449c6cc8 Add tests for BinarySolutionTabulatedThermo class 2019-02-20 21:39:22 -05:00
Ray Speth
e3424d8ed4 [ck2cti] Fix over-zealous detection of section 'end' labels 2019-02-04 18:49:45 -05:00
Ray Speth
33e198f7e5 [Thermo] Generalize check for missing Redlich-Kwong coefficients
A check in the "updateAB" function will be executed regardless of how the phase
is instantiated.
2019-02-04 18:49:45 -05:00
Ray Speth
ebb93cb5a2 [Thermo] Fix setting of temperature-dependent Redlich-Kwong parameters
Using negative values to indicate unspecified parameters doesn't work, since
either constant in "a = a0 + a1*T" can be negative and still produce a positive
value for "a". Instead, NaN can be used for this purpose.
2019-02-04 18:49:34 -05:00
Ray Speth
311ae76510 [Thermo] Allow species without thermo data
In some models, SpeciesThermoInterpType objects on individual species are not
used. Instead of requiring the specification of placeholder thermo data, this
allows the base SpeciesThermoInterpType class to be used, which will throw an
exception if it is inadvertently used.
2019-01-23 16:43:44 -05:00
Ray Speth
4d5cd502a2 [Input] Improve error message for Chemkin files with unrecognized sections 2019-01-10 15:17:33 -05:00
Ray Speth
a347ad36c4 [Input] Fix handling of skipped species in NASA9 input files
Fixes #582
2019-01-10 15:17:33 -05:00
Ray Speth
d56b6205fa [Input] Improve detection of invalid lines in reaction entries
Previously, lines which did not contain a reaction equation or a known keyword
and did not contain any slashes would be silently skipped. This caused reactions
mistakenly written using '->' as the arrow to be ignored without warning.

Fixes #583
2019-01-10 15:17:33 -05:00
Ray Speth
6f45b241b5 Remove code deprecated in Cantera 2.4 2018-12-14 11:27:24 -05:00
Steven DeCaluwe
0257c4868e Adding test suite coverage for critcal property lookups in RedlichKwongMFTP 2018-12-11 11:08:47 -05:00
Ray Speth
84535483f9 Check for additional invalid string-to-double conversions 2018-12-02 23:54:04 -05:00
bangshiuh
87b042a231 add test for O2- mix. diff. 2018-10-09 16:33:40 -04:00
Ray Speth
0f1da269fc [SCons] Simplify handling of PYTHONPATH in the test suite 2018-09-19 17:59:59 -04:00
Ray Speth
d6da006e3e [SCons] Only build the Python package for Python 3.x 2018-09-19 17:59:59 -04:00
Ray Speth
ff4958a720 [Transport] Migrate wtWater test to GTest test suite 2018-09-07 23:24:23 -04:00
Ray Speth
b0deb41708 [Transport] Make WaterTransport constructible using newTransportMgr
This makes it possible to specify the WaterTransport model in XML input files,
and to use the model from Python and Matlab.

Resolves #289
2018-09-07 23:24:23 -04:00