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434 commits

Author SHA1 Message Date
Ray Speth
51b0e46277 [Thermo] ThermoPhase::modifyOneHf298SS always invalidates cached data 2016-04-18 22:20:06 -04:00
Ray Speth
6a928b57f9 Replace getValue with std::map.at where possible 
Deprecate the two-argument version of getValue, since the C++11 at method does
the same thing.
 2016-04-18 19:34:40 -04:00
Ray Speth
6e3812a828 [Thermo] Remove unnecessary temporary work vectors 2016-04-18 17:52:08 -04:00
Ray Speth
9e9ae783f8 Don't use a vector where a scalar will suffice 2016-04-18 15:36:23 -04:00
Ray Speth
336271c395 [Doc] Clean up redundant "@return returns ..." 2016-04-18 14:58:15 -04:00
Ray Speth
32b3543cbe [Thermo] Introduce Phase::compositionChanged 
This function is called after any change in composition, and can be used by
phases to update quantities that are affected by the composition change, instead
of needing to overload all of the different functions which update the
composition.
 2016-04-17 23:58:34 -04:00
Ray Speth
ac2361ee53 [Thermo] Deprecate IdealSolidSolnPhase::referenceConcentration 2016-04-17 22:49:28 -04:00
Ray Speth
56f49ef444 Miscellaneous jargon cleanup 2016-04-16 22:32:49 -04:00
Ray Speth
80fcc92129 [Thermo] Deprecated constructPhaseFile and constructPhaseXML methods 
These methods were only defined for HMWSoln and IonsFromNeturalVPSSTP, and just
do the same thing as initThermoFile and importPhase (respectively).
 2016-04-16 22:08:39 -04:00
Ray Speth
111b4909c9 [Thermo] Deprecate class SemiconductorPhase 
Can't be constructed from ThermoFactory, and constructor from file is not
implemented. Also, the getChemPotentials method uses the m_work array, which is
never initialized because the private method initLengths() is never called.

See #267
 2016-04-16 21:06:49 -04:00
Ray Speth
aa3780b094 [Thermo] Reference source of formula used in WaterPropsIAPWS::psat_est 2016-04-16 17:44:09 -04:00
Ray Speth
af19481b65 [Doc] Remove some incorrect copy/pasted docstrings 2016-04-16 17:26:49 -04:00
Ray Speth
9c4a0baa55 [Thermo] Simplify adding species for most phase types 
Where possible, extend arrays as species are added rather than requiring a
later call to initThermo(). For phases that do not require any data except
that which is included in the Species objects themselves (notably, this
includes IdealGasPhase), species can now be added dynamically without
affecting the phase state.
 2016-04-15 20:56:24 -04:00
Ray Speth
4428a62f3c [Thermo] Add ability to modify species data for existing Phase objects 2016-04-15 15:32:38 -04:00
Ray Speth
13fa0c7a4f Add invalidateCache() function to ThermoPhase and Kinetics 
This can be used to invalidate cached data after a change to underlying data
such as species thermo coefficients or reaction rate coefficients. Needs to be
user-accessible so that dependent objects can be updated manually.
 2016-04-15 15:32:38 -04:00
Ray Speth
ef441e4182 [CTML] Deprecate getFloatDefaultUnits 
This function is unnecessarily complicated and rarely needed.
 2016-04-14 19:41:44 -04:00
Ray Speth
9ed23a57ab Move non-trivial functions out of header files 2016-04-08 19:13:09 -04:00
Ray Speth
ee1b07ac6b Fix some compiler warnings regarding unused variables 2016-04-05 12:52:01 -04:00
Ray Speth
bec0c88e32 [Thermo] Remove unnecessary overloads of getElectrochemPotentials 2016-03-27 23:18:26 -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
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
Bryan W. Weber
02f0e273d9 Add a note about the state setters to PureFluidPhase 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
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
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
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
Ray Speth
69eeb20283 Remove duplicate check for thermo node 2015-11-12 15:50:31 -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
66a3b5b48a Remove unnecessary and bogus 'inline' declarations 2015-11-12 12:22:09 -05:00
Ray Speth
fe4035647f Clean up remaining Thermo comments 2015-11-12 11:41:34 -05:00
Ray Speth
cd1f1fd5ac [Doc] Clean up Doxygen documentation for ThermoPhase classes 
Remove redundant documentation from overloaded methods which does not add any
additional information.

Reformat to to make indentation and line lengths more consistent.
 2015-11-09 17:59:22 -05:00
Ray Speth
4382ae6c85 Clean up comments in Thermo class source files 2015-11-09 17:34:46 -05:00
Ray Speth
0542e694a9 [Thermo] Merge classes StoichSubstance and StoichSubstanceSSTP 
Use the implementation of StoichSubstanceSSTP (descended from
SingleSpeciesTP) but change the name to StoichSubstance.
 2015-10-19 00:17:40 -04:00
Ray Speth
0647823ada Replace DATA_PTR macro with calls to data() 2015-10-17 18:58:50 -04:00
Ray Speth
8b16eb489f Eliminate unnecessary aliases for member variables in HMWSoln 2015-10-17 18:58:50 -04:00