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829 commits

Author SHA1 Message Date
Ray Speth
f3fc8f2ce2 [Thermo] Use findXMLPhase in initThermoFile 
This allows many constructors which take a filename to work with CTI files
directly, and to make use of the parsed XML cache.
 2014-09-26 13:44:57 +00:00
Ray Speth
5ecdc1a4e1 [Equil] Deprecate VCS 'UseCanteraCalls' flag 
When this flag is removed, the behavior will be as if the flag's value were
'true'.
 2014-09-24 23:17:58 +00:00
Ray Speth
ca68fbc075 Rename Cabinet member variables to avoid using reserved identifiers 
Names containing double underscores are reserved for the C++ implementation.
 2014-09-24 23:17:50 +00:00
Ray Speth
8bb65e4cee Add user-specified directories to the beginning of the search path 
This way, users are able to override the defaults.
 2014-09-23 02:20:45 +00:00
Ray Speth
09db5a498a [Thermo] Add getMass/MoleFractionsByName functions with thresholds 
This makes it easier to set the composition of a phase based on the composition
of another phase with a different set of species. The threshold argument allows
species with negligible concentrations to be skipped.

Deprecate the unused getMoleFractionsByName function that didn't return a
value.
 2014-09-18 22:58:59 +00:00
Ray Speth
1ea0122c15 [Transport] Check for invalid 'geometry' flags 
For those cases where the number of atoms in a molecule precludes certain
geometries, check to make sure that that the geometry flag is set
appropriately.
 2014-09-15 18:05:00 +00:00
Ray Speth
2fc09337c0 Deprecate XML_Node::operator() 2014-09-15 18:04:57 +00:00
Ray Speth
4081d41841 [1D] Change 'save' behavior to avoid endlessly appending solutions 
Instead of changing the solution 'id' provided by the user to avoid
duplicates, replace the solution with the same id.
 2014-09-15 18:04:54 +00:00
Ray Speth
2a69d99d83 [1D] Update thermo properties during Jacobian updates 
In combination with the previous commit, this significantly improves the
convergence behavior of the solver when using multicomponent transport
properties. In many cases, the solver is now able to directly solve the
multicomponent problem directly from the mixture-averaged solution without any
timestepping.
 2014-09-07 21:17:05 +00:00
Ray Speth
92f8fc4292 [1D] Change multicomponent diffusion calculation to improve convergence 
Change the formulation of multicomponent diffusion fluxes to avoid using the
equivalent Fickian diffusion coefficient. That formulation leads to negative
diffusivities for some species at some grid points, which generate numerical
instabilities while timestepping. This formulation produces a more dense
Jacobian, but with a much better eigenvalue spectrum.
 2014-09-07 21:17:03 +00:00
Ray Speth
a837dfdc6d [1D] Add 'clearStats' function for clearing accumulated solver stats 2014-09-07 21:17:00 +00:00
Ray Speth
959cbb7d7a Remove unimplemented method MultiPhaseEquil::printInfo 2014-09-07 21:16:57 +00:00
Harry Moffat
e0527bc899 Allowed interfacial reactions without metal phases to work within this class. 
Fixed an error in getExchangeCurrentDensityFormulation().
 2014-09-03 22:27:51 +00:00
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
Ray Speth
5505b791b7 Make get_XML_Node search for both XML and CTI input file formats 
This makes it possible to use species and reactions from external CTI files,
rather than only external XML files, since the datasrc extension assumed in the
cti->xml conversion is .xml.
 2014-08-28 16:54:08 +00:00
Bryan W. Weber
32d5d7b8b2 [Matlab] Fix build warnings about Contents.m 2014-08-26 22:04:50 +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
9e05e85b66 Fixed a typo in HAVE_FENV_H implementation 2014-08-26 20:54:52 +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
Bryan W. Weber
b7bce3f66d Fix errors in MATLAB compiling on Windows. Fixes Issue 85. 2014-08-26 12:15:01 +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
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
8ea3da7247 Took out duplicate operator= 2014-08-05 23:44:31 +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
Steven DeCaluwe
1aae8967cc More cleanup of HighPressureGasTransport.cpp 2014-08-05 15:01:11 +00:00
Steven DeCaluwe
ad5ee88446 Cleaning up whitespace and other issues in HighPressureGasTransport.cpp 2014-08-05 15:01:09 +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
232e28d2c8 Check file modification time before reusing cached XML 2014-07-30 16:59:04 +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
Ray Speth
6866725b57 Simplify implementation of get_XML_File 
This is easier now that we don't have to write the XML file to disk
when importing from a CTI file.
 2014-07-30 16:58:52 +00:00
Ray Speth
73af17bd54 Fix ambiguous call to 'pow' 
This caused compilation errors with MSVC.
 2014-07-29 00:51:00 +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
Steven DeCaluwe
8954090881 Modifying TransportFactory::fitProperties to eliminate an assumption 
that the phase of interest is an ideal gas.
 2014-07-28 18:18:41 +00:00
Ray Speth
67539df9f2 Fix #includes to work with Visual Studio 2013 2014-07-25 18:32:57 +00:00
Ray Speth
1cd82d40af Remove 'SQUARE' and 'DSIGN' macros 2014-07-25 18:32:29 +00:00
Ray Speth
8aab7f527a Use std::max_element instead of reimplementing it 2014-07-25 18:32:26 +00:00
Ray Speth
41a6e78ff1 Remove incorrect comments from 'newTransportMgr' functions 2014-07-25 18:32:24 +00:00
Ray Speth
d5b873b697 [1D] Fix mass flux reported by Inlet1D for freely-propagating flames 2014-07-18 18:10:56 +00:00
Ray Speth
884dd36b9c [Reactor] Remove unused reactor connectivity calculation 2014-07-18 15:14:12 +00:00