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Author SHA1 Message Date
Ray Speth
b56094b183 [1D/Examples] eliminate unnecessary setting of tolerances 
For most problems, these new default tolerances for both time stepping and
steady state solves are more likely to converge than tighter tolerances, but
still give well-resolved results. Tighter tolerances are required in some cases,
e.g. when evaluating sensitivity coefficients by finite difference.
 2016-03-27 17:07:36 -04:00
Ray Speth
5e35ca5486 [1D] Allow replacing flow domain grid after creating Sim1D 
This makes it possible to try solving on a different grid if the initial
solution attempt fails without needing to recreate the Sim1D object.
 2016-03-27 17:07:36 -04:00
Ray Speth
f13e2715bb [1D] Add accessor functions for steady and relative tolerances 
The existing functions for getting tolerances are difficult to use because
they return the tolerances based on the steady/unsteady mode of the solver
which the user shouldn't have to care about (and can't easily set).
 2016-03-27 17:07:36 -04:00
Ray Speth
80b8cd7e2b [1D] Remove Bdry1D::m_nv which shadowed Domain1D::m_nv 2016-03-27 17:07:36 -04:00
Ray Speth
9f3821db82 [1D] Use most prevalent species to impose sum-of-mass-fractions constraint 
Previously, the first species was always used, which could cause problems with
negative mass fractions in cases where the first species has a mass fraction
near zero.
 2016-03-27 17:07:36 -04:00
Ray Speth
b99ba44f13 Fix SurfPhase::setCoveragesNoNorm to retain negative coverages 
This prevents Jacobian singularities due to (trivial) negative coverages,
e.g. in ReactingSurf1D.
 2016-03-27 17:07:36 -04:00
Ray Speth
af5bbf74a4 [1D] Improve Jacobian evaluation for ReactingSurf1D 
Don't normalize coverages when evaluating the residual normally -- only as part
of recovering from a failed timestep, like what is done in StFlow.
 2016-03-27 17:07:36 -04:00
Ray Speth
81074b2b4a [1D] Add function for restoring last successful steady-state solution 2016-03-27 17:07:36 -04:00
Ray Speth
29b704916c [1D] Set limit on number of timesteps without reaching steady state 2016-03-27 17:07:36 -04:00
Ray Speth
532e132788 [1D] Add accessors for solver statistics 
Previously, this information was only available in the text output of the
'showStats' function.
 2016-03-27 17:07:35 -04:00
Ray Speth
11b665b00a [1D] Keep track of number of time steps taken before each steady-state solve 2016-03-27 17:07:35 -04:00
Ray Speth
318fa04cf7 [1D] Reset negative species concentrations after a failed time step 2016-03-27 17:07:35 -04:00
Ray Speth
832ee88692 [1D] Add ability to access last successful timestepped solution 
This can be helpful when debugging 1D solver failures.
 2016-03-25 12:21:19 -04:00
Ray Speth
73246130fa [1D] Fix docstrings for OneDim::eval and StFlow::eval 2016-03-25 12:21:19 -04:00
Ray Speth
d20ab891e8 [1D] add function for getting info about a solution component 2016-03-25 12:21:19 -04:00
imitrichev
8b3557ee4d Clarified surface coverage modification equation 
Now it is shown it is identical to equation from Sphinx cti
module docs (eq. also used in Surface CHEMKIN)

Resolves #322
 2016-03-06 19:11:16 -05:00
pwcnorthrop
125d2e0e23 Add RedlichKisterVPSSTP::s_update_dlnActCoeff_dlnX_diag() 
Fixes bug in RedlichKisterVPSSTP::getlnActCoeffdlnX_diag() which would always return 0

Resolves #293
 2016-02-17 23:34:36 -05:00
Ray Speth
b55c8fe813 Replace overly-specific exception types with CanteraError 
Deprecate exception types which are now unused.
 2016-02-04 19:34:26 -05:00
Ray Speth
f44b5fed57 Replace usage of int2str with cppformat and deprecate int2str 2016-02-04 19:11:49 -05:00
Ray Speth
f91afda8cb Replace usage of fp2str with cppformat and deprecate fp2str 2016-02-04 19:11:45 -05:00
Ray Speth
84ede11e6a Remove unimplemented method SimpleTransport::updateViscosities_C 2016-02-02 23:14:35 -05:00
Bryan W. Weber
97697e09e1 Overwritten -> Overridden 2016-01-25 13:14:50 -05:00
Bryan W. Weber
63cfed1503 Add functions to set property pairs specified in Sub.cpp 
Add functions to set the unimplemented property pairs specified
in the Substance::Set function of Sub.cpp
 2016-01-25 13:07:34 -05:00
Bryan W. Weber
31316b7079 Switch PureFluidPhase to use double instead of doublereal 2016-01-25 13:07:34 -05:00
Bryan W. Weber
9970b4bcc5 Fix typo in ThermoPhase.h 2016-01-25 13:07:34 -05:00
Bryan W. Weber
28e8fa1d2d Whitespace fixup in comments in ThermoPhase.h 2016-01-25 13:07:34 -05:00
Bryan W. Weber
c324386fb2 Add functions to get more information about elements. 
Add functions to get the atomic number, name, symbol, and weight
of elements looked up by the atomic number, name, or symbol.
 2016-01-22 18:18:43 -05:00
Bryan W. Weber
f3bc7a5d5b Replace LookupWtElements with getElementWeight function 
Deprecate LookupWtElements. Also split the atomic weights
database into one for named elements and for named isotopes.
 2016-01-22 18:18:42 -05:00
Ray Speth
0703770638 [Python] Regularly flush stdout when printing from C++ 
This prevents excessive output buffering when output is being redirected and the
only source of printing is Cantera's c++ functions, e.g. when running the 1D
solver.
 2015-12-15 11:41:54 -05:00
Ray Speth
4887775109 Eliminate unnecessary counter member variables 2015-12-01 15:54:55 -05:00
Ray Speth
1cc0d42988 [Test] Move tests for WaterPropsIAPWSphi to gtest suite 
Remove test-related functions from the implementation.
 2015-11-24 10:59:14 -05:00
Ray Speth
b4a1fb2db1 [SCons/Numerics] Use ext/sundials if system Sundials not installed 2015-11-23 16:53:20 -05:00
Ray Speth
6885edb8f8 Remove checks for NO_FTN_STRING_LEN_AT_END 
This variable is never defined (and would not work correctly even if it were).
 2015-11-18 11:56:40 -05:00
Ray Speth
e58bd09859 Eliminate debug_verbose option and DEBUG_MODE macro 
Vebose printing can always be enabled at runtime by setting flags on various
classes.
 2015-11-18 11:02:30 -05:00
Ray Speth
ee95c60813 Simplify error handling to eliminate need for global error stack 
All of the functions for manipulating the global error stack
(CanteraError::save, setError, showErrors, etc.) are deprecated. The ability to
store an error is retained only for use in the C and Fortran interfaces so that
the last error message can be retrieved after a function returns an error code.
 2015-11-16 19:50:55 -05:00
Ray Speth
eb8695dffa Remove unnecessary overrides of cv_mole 2015-11-15 17:00:46 -05:00
Ray Speth
8a5bad1e70 Eliminate lowercase 'l' as a variable name 2015-11-13 21:38:43 -05:00
Ray Speth
f79419cc49 Remove abandoned header file 'solvers.h' 2015-11-12 15:40:50 -05:00
Ray Speth
f6e2f0db73 Remove accidentally-added header file 2015-11-12 15:39:46 -05:00
Ray Speth
5e69a9949a Use ThermoPhase::RT() where convenient 2015-11-12 15:36:17 -05:00
Ray Speth
0d0c96257b [Thermo] Remove unnecessary override of getChemPotentials_RT 2015-11-12 15:15:48 -05:00
Ray Speth
f6d19ccd59 [Thermo] Remove unnecessary overrides of VPStandardStateTP methods 
setPressure, setTemperature, and setState_TP are all implemented generally in
VPStandardStateTP. The specialization in child classes is always handled in
calcDensity().
 2015-11-12 15:04:45 -05:00
Ray Speth
a9379e6f71 [Thermo] Remove unimplemented versions of setToEquilState 2015-11-12 12:42:46 -05:00
Ray Speth
ac9dfa055c [Thermo] Synchronize Mixture/Multiphase state before printing report 
Do not assume that the states of the individual ThermoPhase objects still
correspond to the state of the mixture object. See #306.
 2015-11-12 12:42:35 -05:00
Ray Speth
94185c7fbd Miscellaneous Doxygen doc and comment cleanup 2015-11-12 12:22:09 -05:00
Ray Speth
0540cf26d0 Clean up Doxygen docs and comments in Reactor classes 2015-11-12 11:41:34 -05:00
Ray Speth
34ff39e3df Clean up Doxygen docs and comments in OneD classes 2015-11-12 11:41:34 -05:00
Ray Speth
75d9ef93c5 Clean up Doxygen docs and comments for numerics classes 2015-11-12 11:41:34 -05:00
Ray Speth
0c8bf1fd08 Clean up Doxygen docs and comments for Transport classes 2015-11-12 11:41:34 -05:00
Ray Speth
fe4035647f Clean up remaining Thermo comments 2015-11-12 11:41:34 -05:00