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Author SHA1 Message Date
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
1f3e8dd0d7 [1D] Raise exception if previous solution does not exist 2016-03-27 17:07:36 -04:00
Ray Speth
7ba668109e [1D] Increase default value for maximum timestep 
This accelerates convergence of the solver in some cases.
 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
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
5a576a7c75 [1D] Tighten default negative species bounds 2016-03-25 12:21:19 -04:00
Ray Speth
011c9cb6c3 [1D] Improve finite-difference Jacobian 
Preserve the sign of elements of the solution vector when perturbing them in
order to avoid triggering discontinuous behavior as the cross zero (which is
caused by the way rate evaluation is handled for negative species
concentrations).
 2016-03-25 12:21:19 -04:00
Ray Speth
d76704912b [1D] Fix transient mask after Jacobian update 
The transient mask should only be zeroed when doing a full evaluation of the
residual function, since the partial evaluations done while evaluating the
Jacobian will not fill in all elements of the mask. This error was causing
Jacobian update in MultiNewton::solve to always effectively generate the
steady-state Jacobian, even when in time-stepping mode.
 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
Ray Speth
39a6819bf3 [1D] Only reset Jacobian age after successful *steady-state* solve 2016-03-25 12:21:19 -04:00
Ray Speth
60efb22b87 [Kinetics] Always initialize FalloffReaction.falloff 
Fixes #326
 2016-03-23 11:42:32 -04:00
imitrichev
7e71645efb [CTI/CTML] Add 'nonreactant_orders' option to allow non-reactant orders 
The flag 'allow_nonreactant_orders' in class Reaction is set to 'true' when
using this option in cti/ctml.

Resolves #317
Resolves #321
 2016-02-27 14:10:35 -05:00
Ray Speth
f0e6d090dc [Fortran] Fix for multiple definitions of '_xml' function 
This was causing linker errors when trying to link with the Fortran library.
 2016-02-24 18:59:23 -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
b0230fb146 Modify BandMatrix to avoid unnecessary casts from size_t to int 2016-02-04 14:45:36 -05:00
Ray Speth
4c58f11dd8 Improve use of local variables in src/base 2016-02-04 14:45:36 -05:00
Ray Speth
484da253da Use cppformat instead of stringstream in some places 2016-02-04 14:45:21 -05:00
Ray Speth
84ede11e6a Remove unimplemented method SimpleTransport::updateViscosities_C 2016-02-02 23:14:35 -05:00
Ray Speth
8b64b6f4f7 [Matlab] Fix printing of error messages 2016-01-29 15:38:13 -05:00
Bryan W. Weber
02f0e273d9 Add a note about the state setters to PureFluidPhase 2016-01-25 13:14:50 -05:00
Bryan W. Weber
bff8d10609 [Matlab] Add interface to the new PureFluid property pairs 2016-01-25 13:14:50 -05:00
Bryan W. Weber
c1f287d648 [C API] Add interface to the new PureFluid property pairs 2016-01-25 13:14:50 -05:00
Bryan W. Weber
50a97063b7 Reduce relative tolerance of state setter in Substance 
Reduce the relative tolerance from 3.e-8 to 1.e-8.
 2016-01-25 13:07:34 -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
Ray Speth
9276f56008 Use full string (minus white space) when matching element names/symbols 
Also make check for element names case-insensitive.
 2016-01-22 18:18:43 -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
1c09f7f14b [Thermo] Make continuity check for enthalpy dimensionally consistent 
All quantities here are nondimensional, so taking h+cp*T makes no sense, and
caused the test to pass even for suspicously discontinuous thermo data (although
the bad data would generally get flagged by the tests for cp and/or s).
 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
2dfa43ffa7 Fix indexing error in ImplicitSurfChem::eval 
This method was not working in the case where there was more than one surface
phase, since 'loc' was always set to zero.
 2015-11-24 13:31:45 -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
7562d79bad Remove unnecessary calls to ostream.close() 2015-11-23 18:06:54 -05:00
Trevor Hickey
b751087859 Removes uneeded .close() calls 
These calls are not needed. ofstream's destructor will close the file.

Resolves #298.
 2015-11-23 18:03:01 -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
bab07860e3 [Transport] Fix segfault when species transport data is missing 
Resolves #312.
 2015-11-23 10:56:02 -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
f5ff849b47 Replace std::copy with simpler direct assignment where possible 2015-11-12 17:35:30 -05:00