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Author SHA1 Message Date
Ray Speth
a59309e81e [Reactor] Independent variables for Reactor are now T,V, and Yk 
This formulation for the reactor's governing equations significantly improves
the performance of integrator, mostly by improving the quality of the
Jacobian. The effect is small for smaller mechanisms (GRI 3.0) but can lead to
order-of-magnitude improvements for mechanisms with hundreds or thousands of
species.

Since this set of variables corresponds to the intrinsic state variables used
for IdealGasPhase objects, we also eliminate the need to iterate when setting
the state of the thermo object.

Additionally, by using temperature as an independent variable, the
temperature-dependent parts of the kinetic rate expressions do not need to be
recomputed while updating the Jacobian (this optimization is not currently
implemented).
 2013-05-23 19:33:16 +00:00
Ray Speth
0ee8ac54fd [Reactor/Test] Added some additional checks 2013-05-23 19:33:07 +00:00
Ray Speth
d1b9d3e6ad [Test] Disabled a test that requires a feature missing from the old CVODE 2013-05-23 19:33:02 +00:00
Ray Speth
38cf1b9fec [Test] Adjusted tolerances on some Reactor tests 
test tolerance adjustment
 2013-05-23 19:32:58 +00:00
Ray Speth
ac7b36f003 [Test] Fixed an error that produced confusing error messages 2013-05-23 19:32:54 +00:00
Ray Speth
02e7df2c14 [Reactor/Test] Added tests for a well-stirred reactor ignition problem 2013-05-23 19:32:50 +00:00
Ray Speth
376c23f1bc [Reactor/Test] Made sensitivitiy tests somewhat more general 2013-05-23 19:32:46 +00:00
Ray Speth
5243fa9cb0 [Reactor/Test] Added additional checks to TestReactor.test_valve3 2013-05-23 19:32:36 +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
57685799ad [Cython] Added interface to Reactor.component_index 2013-05-23 19:32:25 +00:00
Ray Speth
85b763538c [Python] Fixed creation of PressureController objects 2013-05-08 15:47:37 +00:00
Ray Speth
3850e0329d Fix preprocessor directives so that AssertFinite is always defined 
It is a no-op when "NDEBUG" is defined.
 2013-05-07 19:36:54 +00:00
Ray Speth
e940a96a98 [Matlab] Fixed integration failure in surfreactor example 2013-05-06 20:06:01 +00:00
Ray Speth
2e26abd4f9 [Kinetics] Fixed a NaN result in falloff reaction rates 
A NaN result could be caused by an underflow in the high-pressure rate
expression.
 2013-05-06 20:05:57 +00:00
Ray Speth
259ceaa9a6 Added assertions to check that some variables remain finite 2013-05-06 20:05:53 +00:00
Ray Speth
47598a197f Removed mdp_allo.h and mdp_allo.cpp from Cantera proper 2013-04-29 18:05:35 +00:00
Ray Speth
09def59948 Eliminated use of mdp functions in BEulerInt 2013-04-29 18:05:31 +00:00
Ray Speth
5205a7a530 Eliminated use of mdp functions in NonlinearSolver 2013-04-29 18:05:27 +00:00
Ray Speth
2c58b7237a Moved the "checkFinite" function into the Cantera namespace 2013-04-29 18:05:22 +00:00
Ray Speth
1d40085abc Updated coverage stats to show info on files that were not tested 2013-04-29 18:05:18 +00:00
Ray Speth
61917052d4 Removed unnecessary use of mdp_copy_dbl_1 from ThermoPhase 2013-04-29 18:05:14 +00:00
Ray Speth
7d79b30c27 Removed unnecessary MIN and MAX macros 2013-04-29 18:05:10 +00:00
Ray Speth
0a059d406a Eliminated unnecessary empty destructors from derived classes 
See http://www.parashift.com/c++-faq-lite/virtual-dtors.html
 2013-04-29 18:04:23 +00:00
Ray Speth
09e873b3bf [Kinetics] Allow coverage dependencies for edge reactions 2013-04-24 22:49:17 +00:00
Ray Speth
43b8b7f35c [Test] Updated blessed output files for some tests 
These are tests where the output changed as a result of correcting discontinuous
thermo.
 2013-04-24 21:48:07 +00:00
Ray Speth
02280d1417 [Test] Display details about failed CSV comparisons 2013-04-24 21:48:03 +00:00
Ray Speth
ca24ed8adf [Test] Disabled CpJump test 
Since the jump in Cp is eliminated by the adjustments to the polynomial
coefficients, this test is not meaningful.
 2013-04-24 21:47:59 +00:00
Ray Speth
e8c0e96dae [Thermo] Use least squares method to compute consistent NASA coefficients 
To eliminate discontinuities in Cp/R, H/RT and S/R between the high- and
low-temperature NASA polynomials, formulate and solve a linear least squares
problem for a set of 11 coefficients (3 of the original coefficients 14 being
eliminated by the continuity requirements) which minimizes the changes in the
computed properties at a set of temperatures covering the valid temperature
range.
 2013-04-24 21:47:56 +00:00
Ray Speth
7fa9a9eb63 Added interface to LAPACK linear least squares solver, DGELSS 2013-04-24 21:47:53 +00:00
Ray Speth
d8f9f97f74 Refactored class NasaThermo to remove implementations from header 2013-04-24 21:47:48 +00:00
Ray Speth
af55ec5557 [Thermo] Fixed an error in MargulesVPSSTP::s_update_dlnActCoeff_dT 
This error was introduced in r1968, but it was masked by an issue with the code
used to compare test results.
 2013-04-24 21:47:45 +00:00
Ray Speth
a01b112967 [Test] Modified IMSTester to exclude output for minor species 2013-04-24 21:47:41 +00:00
Ray Speth
06f8418ff7 Reblessing output file for VCS-NaCl test following changes in r1944 2013-04-24 21:47:38 +00:00
Ray Speth
8e9f6fcfe6 [Test] Fix VCS-LiSi to match the original from extendedCXXTestSuite 2013-04-24 21:47:33 +00:00
Ray Speth
e1702e74a8 [Test] Updated blessed output files using correct physical constants 
The output for these tests changed after the values of the physical constants
were updated in r1539.
 2013-04-24 21:47:27 +00:00
Ray Speth
a5bb695c24 [Test] Use relative and absolute tolerances for comparing files 
Use the same tolerances for comparing text output files as is used for CSV
files. The absolute tolerance is the maximum (less restrictive) of the specified
tolerance and the tolerance implied by the recorded precision.
 2013-04-24 21:47:19 +00:00
Ray Speth
f90d9b80d1 [Test] Fixed calculation of precision for string representations 
This corrects the calculation of the least significant digit for all string
representations of for numbers where no decimal point was printed, e.g. "123"
and "45e+06".
 2013-04-24 21:47:16 +00:00
Ray Speth
aade0ddb67 [Test] Fixed an issue where text comparisons were incorrectly succeeding 
The logic for comparing string representations of floats in blessed output files
was incorrect. This caused a number of tests that shouldn't have actually been
passing to indicate success. This error was introduced in r1318.
 2013-04-24 21:47:13 +00:00
Ray Speth
5d353c1ad4 [Test] Improved messages generated by chemkinConverterTest 2013-04-24 21:47:10 +00:00
Ray Speth
dc279dcbab [Test] Ensure that the local Python module is the one being imported 
Explicitly set 'interfaces/python' as the first entry in sys.path, rather
than reyling on the PYTHONPATH environment variable, which is sometimes
superseded, e.g. by virtualenv.
 2013-04-24 21:47:04 +00:00
Ray Speth
53ea57f504 Fixed compiler warnings about initialization order 2013-04-18 22:09:16 +00:00
Ray Speth
ee74c80afc Fixed a number of "shadowed variable" compiler warnings 2013-04-18 22:08:36 +00:00
Ray Speth
ea8eca5bde Cleaned up Doxygen documentation for miscellaneous VCS classes 2013-04-18 22:08:27 +00:00
Ray Speth
fc7067b63d Cleaned up Doxygen documentation for class vcs_MultiPhaseEquil 2013-04-18 22:08:22 +00:00
Ray Speth
ba5115fe64 Cleaned up Doxygen documentation for class VCS_PROB 2013-04-18 22:08:16 +00:00
Ray Speth
fa9f58cb8a Cleaned up Doxygen documentation for class vcs_VolPhase 2013-04-18 22:08:11 +00:00
Ray Speth
30b01ab8fd Cleaned up Doxygen documentation for class VCS_SOLVE 2013-04-18 22:07:59 +00:00
Ray Speth
28414eb77d Cleaned up Doxygen docs for equilibrium functions 2013-04-18 22:07:54 +00:00
Ray Speth
723cc0a709 Cleaned up Doxygen docs for class MultiPhaseEquil 2013-04-18 22:07:49 +00:00
Ray Speth
651ce785cc Cleaned up Doxygen docs for class ChemEquil 2013-04-18 22:07:43 +00:00