research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions
5200 commits 2 branches 16 tags 37 MiB
Commit graph

549 commits

Author SHA1 Message Date
Harry Moffat
42a934a37e InterfaceKinetics rewrite -> next iteration. Addition of Affinity input terms. 2014-09-03 16:46:53 +00:00
Harry Moffat
021c8f9880 InterfaceKinetics rewrite -> addition of BV and Affinity reactions, next interation. 2014-09-03 04:55:27 +00:00
Ray Speth
6a07722675 [Thermo] Remove unnecessarily overridden methods in PureFluidPhase 2014-09-02 22:34:25 +00:00
Ray Speth
0886de8650 Include CVodes error text in resulting CanteraErrors 
Failures in 'integrate' and 'advance' now include the error text provided by
CVodes directly, rather than just the numerical error code. This is especially
helpful in cases where the direct output from CVodes to stderr is lost
(e.g. when running from the Matlab GUI).
 2014-08-28 16:55:41 +00:00
Ray Speth
002c158761 Cleanup include statements 
Move includes from header to implementation files where possible, and remove
unnecessary includes.
 2014-08-28 16:54:13 +00:00
Harry Moffat
979bdffe6e InterfaceKinetics rewrite -> implementation of BV and affinity reactions 
next iteration
 2014-08-26 20:55:38 +00:00
Harry Moffat
08fe85b4cd Check for fenv.h availability. Apparently, MS visual doesn't have C99 support before 2013, so previous commit didn't compile on MSVISUAL. 
If fenv.h not available, program now error exits if fenv functions are requested.
 2014-08-26 17:55:44 +00:00
Harry Moffat
3a6d72346d Made a member public for now, until further development is done. 2014-08-21 23:27:12 +00:00
Harry Moffat
e6863bfdae InterfaceKinetics rewite: added rmcVector and identifyMetalPhases routine. 
added utility to clean tests. tests don't rerun when they should!
 2014-08-21 21:40:26 +00:00
Harry Moffat
69c09709d1 Interfacekinetics rewrite: 
Decided to break out an ElectrodeKinetics object for now. We'll see how it goes.
 2014-08-21 00:49:41 +00:00
Harry Moffat
0d9b7d7868 Updated doxygen make generation capability. 
Started to modify doxygen content to get rid of the large number of warnings.
 2014-08-21 00:48:04 +00:00
Harry Moffat
81556ea8aa Rewrite of InterfaceKinetics - next iteration. 2014-08-14 00:00:00 +00:00
Harry Moffat
6741d8f7c6 InterfaceKinetics rewrite -> addition of general BV reactions and affinity formulation. 2014-08-12 23:02:47 +00:00
Harry Moffat
fcbf41ac73 Changed the default to not crop the printout of any small numbers. 2014-08-12 22:45:53 +00:00
Harry Moffat
e129d02d93 Added in real number overflow exception control. 
There are a series of activity coefficients for published battery models
 which actually overflows. Cantera was treating this as a nonerror and changing
the return results without comment. This is not correct. Made the behavior a
user controlled capability.
 2014-08-05 23:42:24 +00:00
Harry Moffat
cdec2e90c7 Fixes need to restore capability to solve banded systems with nonlinear solver 2014-08-05 23:11:58 +00:00
Steven DeCaluwe
ccc4dda228 Adding helper functions to HighPressureGasTransport.cpp 2014-08-05 15:01:13 +00:00
Ray Speth
907bbd8b79 Allow importing phases from XML or CTI strings 2014-07-30 16:59:51 +00:00
Ray Speth
a22a767be1 Fix some compiler warnings 2014-07-30 16:59:45 +00:00
Ray Speth
56ccc667df Fix some uninitialized member variables 2014-07-30 16:59:39 +00:00
Ray Speth
063c2a261a Eliminate redundancy between get_XML_File and get_CTML_Tree 
get_CTML_Tree and getCtmlTree are now deprecated in favor of get_XML_File
 2014-07-30 16:58:55 +00:00
Steven DeCaluwe
9c3ac51818 Adding cpp and header files for HighPressureGasTransport module 2014-07-28 21:04:11 +00:00
Steven DeCaluwe
14019cfd2e Adding HighPressureGas transport module. 2014-07-28 21:02:18 +00:00
Ray Speth
67539df9f2 Fix #includes to work with Visual Studio 2013 2014-07-25 18:32:57 +00:00
Ray Speth
1e078d4fd3 [Kinetics] Change temperatures used for P-log validation 
For rate expressions with negative activation energies, evaluating at
unphysically low temperatures (e.g. 1 K) could lead to overflows in calculating
exp(Ea/RT) that are not indicative of problems at more reasonable temperatures.
 2014-07-25 18:32:37 +00:00
Ray Speth
1cd82d40af Remove 'SQUARE' and 'DSIGN' macros 2014-07-25 18:32:29 +00:00
Ray Speth
884dd36b9c [Reactor] Remove unused reactor connectivity calculation 2014-07-18 15:14:12 +00:00
Ray Speth
1b1703cc56 [Reactor] Remove unused variable ReactorBase::m_init 2014-07-18 15:14:07 +00:00
Ray Speth
d46bc31d2c Simplify SolveSP printing functions 
Remove unused arguments. Merge printIteration and PrintFinal.
 2014-07-10 22:36:54 +00:00
Ray Speth
45f6e84ebf Improved error messages that just reported 'confused' 2014-07-10 22:36:43 +00:00
Ray Speth
5ebdb7e924 Use execeptions to simplify usage of ElemRearrange 2014-07-10 22:36:36 +00:00
Ray Speth
bd14358a68 [1D] Remove empty overrides of Domain1D::_finalize 2014-07-10 22:36:06 +00:00
Ray Speth
c4beab316f Remove unnecessary class forward declarations 2014-07-10 22:34:44 +00:00
Ray Speth
040958a5f5 Add some deprecation warnings 2014-07-10 22:34:33 +00:00
Ray Speth
8bee138553 [Kinetics] Add access to reactant and product strings 
In C++, these are the reactantString() and productString() methods.  In Python,
these are the 'reactants' and 'products' properties.

Resolves Issue 110.
 2014-06-20 18:45:17 +00:00
Ray Speth
a470502932 [Transport] Replace transport_log.xml with regular text logging 
Write plain text to the common Cantera logger to be more consistent with the
verbose/debug logging from other parts of Cantera. This simplifies several of
the transport initialization functions, and eliminates the need for class
XML_Writer.
 2014-06-20 18:44:59 +00:00
Ray Speth
284c0d0345 Remove unimplemented 'potentialEnergy' methods from IdealMolalSoln 2014-06-20 18:44:53 +00:00
Ray Speth
3349a28d38 Update some deprecation warnings. 2014-06-20 18:44:39 +00:00
Ray Speth
e778afad32 Remove deprecated functions 2014-06-20 18:44:33 +00:00
Ray Speth
63dd02073c [Doc] Fix a few Doxygen warnings 2014-06-20 18:44:23 +00:00
Ray Speth
147d630f48 [Doc] Remove references to nonexistent source file 'importCTML.cpp' 2014-06-20 18:43:51 +00:00
Ray Speth
01987b4438 [Thermo] Implement missing SurfPhase functions 
Adding the entropy_mole, cp_mole, and cv_mole functions fixes the silent failure
of the report() function for surface phases.
 2014-06-16 22:00:25 +00:00
Ray Speth
6ffbaa5f77 [Reactor] Remove unneeded variables from ReactorBase 2014-06-10 16:23:43 +00:00
Ray Speth
48101ea1f4 [Reactor] Remove unneeded functions from ReactorBase 2014-06-10 16:23:24 +00:00
Ray Speth
8b5ca80303 [Reactor] Implement reactor network reinitialization 
Adds ReactorNet::reinitialize, which skips all one-time initialization and
re-uses the same CVODES integrator. The Reactor::syncState() method is
introduced for applying new initial conditions for individual Reactor objects.

This approach increases efficiency when solving many similar problems with short
integration times, for example when being used as the chemistry term integrator
in an operator-split CFD code.
 2014-06-10 16:23:03 +00:00
Ray Speth
1437aade8c [Reactor] Refactor updateState and getInitialConditions implementations 
Extract common parts related to surface species
 2014-06-10 16:22:46 +00:00
Ray Speth
0da063cdef [Reactor] Refactor wall / surface chemistry evaluation 
This creates a single implementation of the calculation of the contributions of
walls and surface chemistry to the governing equations for all reactor types.
 2014-06-10 16:21:56 +00:00
Ray Speth
1ea1e705f3 Remove redundant 'NotImplemented' exception class 2014-06-10 16:21:16 +00:00
Ray Speth
51d0654e47 [Reactor] Add IdealGas reactor types to zerodim.h 2014-06-06 00:17:49 +00:00
Ray Speth
a583949457 [Reactor] ReactorNet::addReactor takes a reference instead of a pointer 
This reflects how the function is usually used. The old signature is now
deprecated, as is the extra argument for transfering "ownership" to the
ReactorNet object.
 2014-06-06 00:17:41 +00:00