Commit graph

357 commits

Author SHA1 Message Date
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
Ray Speth
d9f9f69fc3 [SCons/Test] Regression tests also look for input files in test/data
This allows the elimination of a number of duplicate input files.
2018-09-07 23:24:23 -04:00
Ray Speth
e4362d37e7 [Kinetics] Check for non-existent species in reaction orders
When the nonreactant_orders option was enabled, specifying reactant orders for
species which were not present in the phase previously resulted in out-of-bounds
memory access.
2018-08-28 16:40:43 -04:00
Ray Speth
b5b542d10b [Test/Matlab] Run TestImport on all platforms
This portion of the Matlab test suite was being skipped on some platforms and/or
Matlab versions. Switching to the 'classdef' style of tests fixes the problem.
2018-08-02 18:17:22 -04:00
Ray Speth
677efd82d5 [Test/Matlab] Collect pass/fail data for individual tests 2018-07-30 11:25:27 -04:00
Ray Speth
bdaabc0428 [Test/Matlab] Improve behavior when Matlab tests fail
Outright failures of the Matlab test suite which result in the test log file not
being written no longer cause SCons to abort. Instead, they are logged as a
major test failure, similar to the behavior of the Python test suite.
2018-07-30 11:25:27 -04:00
Ray Speth
333d388f90 [SCons] Improve transition from system_googletest to googletest option 2018-07-09 15:24:25 -04:00
Ray Speth
9bad354553 Mark googletest-based tests as failures if googletest is not available 2018-07-09 15:24:25 -04:00
band-a-prend
fb4a36b1ca [SCons] implement 'googletest' option
New scons build option introduced to replace 'system_googletest'
and allow to not use 'googletest' module while running test
(all tests that require this module could be omited)

New option description:
'googletest',

"""Select whether to use gtest/gmock from system
   installation ('system'), from a Git submodule ('submodule'), to decide
   automatically ('default') or don't look for gtest/gmock ('none')
   and don't run tests that depend on gtest/gmock.
   If this option is set then it suppress the deprecated 'system_googletest' option."""

Old option is still presented and mentioned as 'deprecated'.
Option 'googletest' supresses the old 'system_googletest' one.
2018-07-09 15:24:25 -04:00
BangShiuh
5c783c708f [Transport/Test] Add tests for IonTransport properties 2018-06-15 10:44:46 -04:00
BangShiuh
1245a694e5 [Test/1D] change TestIonFlame to use IonGasTransport 2018-06-15 10:44:46 -04:00
Ray Speth
3c978cdff6 [Equil] Deprecate get/setElementPotentials 2018-06-06 11:54:14 -04:00
Ray Speth
d09161716f Fix duplicate key check in parseCompString
The check was being done at a stage where the token being checked could be just
a part of a key (if the key contained a colon), where this partial key could
correspond to another valid key.

Fixes #525
2018-04-13 15:33:35 -04:00
Ray Speth
6d22be2a6b Mark unused/untested classes as deprecated
Deprecated thermo classes: Adsorbate, MetalSHEelectrons, MineralEQ3,
MolarityIonicVPSSTP, PhaseCombo_Interaction

Deprecated kinetics classes: AqueousKinetics

Deprecated transport classes: LTPSpecies, LiquidTranInteraction,
LiquidTransport, LiquidTransportData, LiquidTransportParams, SimpleTransport,
SolidTransport, SolidTransportData, Tortuosity

See #267
2018-02-15 23:50:11 -05:00
Ray Speth
bde6e05452 [ck2cti] Detect badly formatted values of 4th Troe coefficient
Fixes #499
2018-02-07 22:58:50 -05:00
Ray Speth
f47e98a594 [ck2cti] Fix over-zealous detection of new input file sections
Species names starting with the short form of input file section names
(e.g. 'tran') were incorrectly identified as indicating the start of that
section if they occurred at the start of a line.
2018-02-07 21:27:21 -05:00