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Author SHA1 Message Date
Ray Speth
21d90495d2 [Doc] Describe reactor governing equations 2013-07-16 22:09:51 +00:00
Ray Speth
86b1f3b956 Mark function defined in header as 'inline' 2013-07-16 22:09:49 +00:00
Ray Speth
8a232abc71 [Reactor] Add optimized IdealGasConstPressureReactor class 
Like IdealGasReactor, this formulation uses the temperature as a state variable
to improve performance for the common use case of reactors containing ideal gas
mixtures.
 2013-07-16 22:09:46 +00:00
Ray Speth
9709dd859e [Reactor] Change ConstPressureReactor to support non-ideal phases 
Similar to the change for Reactor, using the total enthalpy as the state
variable works for non-ideal phases, although it is less efficient.
 2013-07-16 22:09:43 +00:00
Ray Speth
785d4f058e [Reactor] Add optimized IdealGasReactor class 
This formulation of the reactor governing equations, with temperature as a state
variable, works better for ideal gas mixtures. This way, most of the Jacobian
components are derivatives at constant temperature, eliminating the need to
recompute the temperature-dependent part of the rate expressions when computing
these entries.
 2013-07-16 22:09:40 +00:00
Ray Speth
c89b7f1c93 [Reactor] Change formulation of Reactor to support non-ideal phases 
Expanding the time derivative of the total internal energy only works for ideal
phases, so for the more general case it is necessary to keep the internal energy
as the state variable and use an iterative method for setting the state.
 2013-07-16 22:09:37 +00:00
Steven DeCaluwe
878abceb6a Removed 'const' declaration from satPressure function for remaining ThermoPhase class members. 2013-07-15 17:44:01 +00:00
Steven DeCaluwe
23b725d3a8 Removed 'const' declaration for function satPressure in members of the ThermoPhase class 2013-07-15 17:43:54 +00:00
Steven DeCaluwe
6321cf4c8e Removed calculatePsat from matlab toolbox, and overwrote 'satPressure' for MixtureFugacityTP 
class to point to the calculatePsat function.  Removed 'const' declaration from satPressure
within the ThermoPhase class.
 2013-07-15 17:43:45 +00:00
Ray Speth
1b9d23c120 [ck2cti] Fix parsing third-body reactions with no efficiencies 2013-07-08 01:35:36 +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
ceeea2ed21 [ck2cti] Improve messages for some input file errors 2013-07-08 01:35:18 +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
2778267a43 [ck2cti] Fix reading files with "CR" (old Macintosh) line endings 2013-07-08 01:35:12 +00:00
Ray Speth
4f236a80fe [ck2cti] Fix reading empty THERMO sections 2013-07-08 01:35:10 +00:00
Ray Speth
1cc411200e [Doc] Add description of chemically activated reactions to CTI guide 2013-07-06 21:44:13 +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
27902b32e0 [ck2cti] Separate falloff functions from falloff reaction type 
This is in preparation for adding support for chemically activated reactions,
which also use these falloff functions.
 2013-07-06 21:44:07 +00:00
Ray Speth
da95339706 [ctml_writer] Add support for chemically activated reactions 2013-07-06 21:44:05 +00:00
Ray Speth
77ccab92bd [Kinetics] Implement evaluation of "chemically activated" reaction rates 2013-07-06 21:44:02 +00:00
Ray Speth
1cec7cc051 [Cython] Fix a couple cases where exceptions could escape 2013-07-06 21:43:58 +00:00
Ray Speth
8b87087e41 [Kinetics] Populate m_rxntype 2013-07-06 21:43:56 +00:00
Ray Speth
ef6479f58d Eliminate special case for default falloff function 2013-07-06 21:43:53 +00:00
Ray Speth
ff1473fab7 Remove unimplemented method PecosTransport::getGasTransportData 2013-07-06 21:43:50 +00:00
Ray Speth
eb82cbc998 Remove undeclared function getNamedFloatArray 
This function has no declaration in any header file, so it is clearly not used
anywhere.
 2013-07-06 21:43:48 +00:00
Steven DeCaluwe
06d239a40a Enabled use of the 'calculatePsat' function for MixtureFugacityTP thermo class 
in the Matlab toolbox.
 2013-07-03 15:44:52 +00:00
Ray Speth
ebaefabf08 [Doc] Update info on Visual Studio versions 2013-06-28 21:24:55 +00:00
Ray Speth
b147dee775 [Doc] Provide commands to check out stable or development versions 2013-06-28 21:24:53 +00:00
Ray Speth
7b32a3831a [Doc] Add Cython to list of requirements for the Python module 2013-06-28 21:24:51 +00:00
Ray Speth
ebd4df76ab Fix some Doxygen warnings 2013-06-28 21:24:49 +00:00
Ray Speth
19662496c3 Deprecate VPSSMgr::standardVolumes 2013-06-28 21:24:46 +00:00
Ray Speth
8ded648bf4 Speed up duplicate reaction check in installReactions 
This version of the "participants" key is more likely to have collisions, but
having the key be a simple scalar speeds things up quite a bit.
 2013-06-28 21:24:44 +00:00
Ray Speth
ee9b153efb Improve performance of reading species info from XML 
Avoid an O(N) lookup for the thermo info for each species. Using an
unordered_map would be even better, but there's no portable way to do that
without Boost.
 2013-06-28 21:24:42 +00:00
Ray Speth
0a2db03364 Deprecate StFlow::setState 2013-06-28 21:24:40 +00:00
Ray Speth
64f1c8ed73 Remove some incorrect "todo" notes 
These functions are used in Cantera (and even covered by the test suite).
 2013-06-28 21:24:37 +00:00
Ray Speth
29e6c374a2 [Test] Fix failure of VCS-LiSi test when debug_verbose=y 
Partially addresses Issue 69.
 2013-06-28 21:24:35 +00:00
Ray Speth
e2e9ee8ea3 [Test] Fix failure of VPsilane_test when debug_verbose=y 
Partially addresses Issue 69.
 2013-06-28 21:24:33 +00:00
Ray Speth
966ebfa9ff [Test] Fix failure of cxx_ex test when debug_verbose=y 
Partially addresses Issue 69.
 2013-06-28 21:24:30 +00:00
Ray Speth
52997d6f60 [Test] Fix failures in HMW tests when debug_verbose=y 
Partially addresses Issue 69.
 2013-06-28 21:24:28 +00:00
Ray Speth
bd8d257c5e [ctml_writer] Clean up reaction.build 2013-06-28 21:24:26 +00:00
Ray Speth
dd41d8ac90 [ctml_writer] Improve performance of XMLnode._write 2013-06-28 21:24:24 +00:00
Ray Speth
e1fe14a9b0 [SCons] Make the new Python package the default 2013-06-26 00:23:18 +00:00
Ray Speth
029e2c5d2e [SCons] single_library defaults to True 
Also, using single_library=n is deprecated.
 2013-06-26 00:23:14 +00:00
Ray Speth
1ac855ae9b [SCons] Mention config.log in relevant error messages 2013-06-26 00:23:11 +00:00
Ray Speth
65a97d9b62 [1D] Restore domains based on sequence rather than name 
Instead of searching the XML tree for nodes where the "id" attribute matches,
require that the domains occur in order from left to right (corresponding to how
they are saved).

Fixes Issue 164.
 2013-06-26 00:23:07 +00:00
Steven DeCaluwe
fde8eeddcc Modified ctml_writer.py to allow loading RedlichKwongMFTP thermo class from a cti file. 2013-06-25 22:06:18 +00:00