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Author SHA1 Message Date
Ray Speth
68aa5da406 [Cython] Translated an example showing how to make a reaction path diagram 2013-05-29 00:12:07 +00:00
Ray Speth
6c87237b66 [Test] Added a test of the Graphviz reaction path diagram output 2013-05-29 00:12:03 +00:00
Ray Speth
1352a67e1c [Cython] Added interface for ReactionPathDiagram 2013-05-29 00:11:57 +00:00
Ray Speth
1ed172a4d4 [Kinetics] Lazy evaluation of temperature-dependent terms in rate expression 
This interacts well with the new formulations for the Reactor governing
equations where T is an independent variable, which means that the
temperature-dependent terms do not need to be updated when computing the
Jacobian terms involving derivative with respect to composition.
 2013-05-29 00:11:52 +00:00
Ray Speth
cfb98e6770 [Test] Added tests of selective / lazy rate expression evaluation 2013-05-29 00:11:47 +00:00
Ray Speth
190c4bf8ce Cleaned up Doxygen documentation in other "numerics" classes 2013-05-29 00:11:40 +00:00
Ray Speth
eadf4e3fdd Cleaned up Doxygen documentation for Sundials wrapper classes 2013-05-29 00:11:32 +00:00
Ray Speth
7b2484dfa8 [Doc] Updated Doxygen config file to eliminate some warnings 2013-05-29 00:11:28 +00:00
Ray Speth
e9daef3313 Cleaned up Doxygen Documentation for matrix classes 
BandMatrix, DenseMatrix, SquareMatrix, and GeneralMatrix
 2013-05-29 00:11:22 +00:00
Ray Speth
7e8276809f Cleaned up Doxygen documentation for class BEulerInt 2013-05-29 00:11:17 +00:00
Ray Speth
0dba3d47a6 [Reactor] Converted ConstPressureReactor to (m,T,Yk) as independent variables 
Parallels the change of independent variables for Reactor introduced in r2295.
 2013-05-29 00:11:12 +00:00
Ray Speth
59af72fb51 [Test/Reactor] Added tests for ConstPressureReactor 2013-05-29 00:11:08 +00:00
Ray Speth
574bad76af [Cython] Fixed premature garbage collection of Reactor objects 2013-05-29 00:11:03 +00:00
Ray Speth
62dfdcfb01 [Cython] Added access to the "id" property of ThermoPhase objects 2013-05-29 00:10:58 +00:00
Ray Speth
9631f44d29 [Python] Fixed some more incompatibilities with Python 2.6 2013-05-24 20:14:14 +00:00
Ray Speth
982f9af20c [Test/Reactor] Fixed test of sensitivity coefficients 2013-05-24 17:47:29 +00:00
Ray Speth
7430e11aa5 [Test] Fixed regression in Python 2.6 support 
Support for the implcit handling of positional arguments with "{}" isn't
available until Python 2.7.
 2013-05-24 17:47:24 +00:00
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