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616 commits

Author SHA1 Message Date
Ray Speth
4bcbe862a9 Fix copy constructor and assignment operator for SpeciesThermo classes 2014-11-08 00:53:36 +00:00
Ray Speth
363d3ec3f0 Remove HMWSoln 'testProb' constructor 
This constructor was used only in HMW_test_1, and it just set the same
parameters that were already read from the XML input file.
 2014-11-08 00:53:33 +00:00
Ray Speth
eb71d8cdd0 Deprecate "copyData" method of array classes 2014-11-08 00:53:30 +00:00
Ray Speth
8b8a95a2ff Deprecate unused stringUtils functions 2014-11-07 02:14:57 +00:00
Ray Speth
07f8d520ee Improved implementation of parseCompString 
Improvements:

- Tolerate formatting irregularities such as spaces befpre or after the colon
  (e.g. 'H2: 1.0')

- Allow names containing commas and semicolons

- Detect errors such as no value being supplied for the last element (e.g. 'H2')

- Single implementation handles both the case where a list of valid names is
  supplied and when any name is allowed
 2014-11-07 02:14:52 +00:00
Ray Speth
37f71bd912 [Kinetics] Deprecate 'reactants' and 'products' methods 
These methods are rarely used, and they expose a now-unused internal data
structure that isn't even correct for all reactions.
 2014-11-07 02:14:50 +00:00
Ray Speth
7eb726d3d9 [Kinetics] Remove unnecessary copy constructors and assignment operators 
The data members of C1, C2, C3, C_AnyN, and StoichManagerN are all copyable and
assignable, so it's better to just let the compiler supply these.
 2014-11-01 00:13:52 +00:00
Ray Speth
fd777096b2 [Kinetics] Remove unused variables from StoichManagerN 2014-11-01 00:13:51 +00:00
Ray Speth
b2afb1a7a9 [Kinetics] Handle stoichiometry and reaction order in StoichManagerN 
In the previous implementation, the higher-level classes were making unnecessary
assumptions about the optimizations used in StoichManagerN for reactions with
unity stoichometric coefficients.
 2014-11-01 00:13:49 +00:00
Ray Speth
557ffffc5b [Kinetics] Combine ReactionStoichMgr with class Kinetics 
Class ReactionStoichMgr is now deprecated, as all of its functions were just
pass-throughs between Kinetics and StoichManagerN.
 2014-11-01 00:13:46 +00:00
Ray Speth
f1387be98a Formatting cleanup of importKinetics 2014-11-01 00:13:44 +00:00
Ray Speth
50a08db7c0 [Kinetics] Move some function definitions out of RxnRates.h 
The performance-sensitive update_C and updateRC methods remain in the header
file.
 2014-11-01 00:13:42 +00:00
Ray Speth
fbe8a7cd3f Make common interface to shared_ptr available 
Use configure-time checks to find an available implementation of shared_ptr from
the standard library (C++11), TR1 (C++03), or Boost.
 2014-11-01 00:13:39 +00:00
Ray Speth
06732a6581 [Kinetics] Merge SRI5 and SRI3 implementations 2014-10-30 21:10:12 +00:00
Ray Speth
9c008a753b [Kinetics] Merge Troe3 and Troe4 implementations 2014-10-30 21:10:09 +00:00
Ray Speth
79d9accaa9 [Kinetics] Clean up documentation of Falloff classes 2014-10-30 21:10:07 +00:00
Ray Speth
d1295a5249 [Kinetics] Make Falloff class declarations public 2014-10-30 21:10:04 +00:00
Ray Speth
3b71d75ada [Kinetics] Add class BulkKinetics 
This class serves as a common base for GasKinetics and AqueousKinetics,
eliminating most of the redundancy between the two classes.
 2014-10-30 21:09:59 +00:00
Ray Speth
6f0fb5cf8d [Kinetics] Refactor and deprecate installReagents 2014-10-29 23:32:27 +00:00
Ray Speth
3ab37254eb [Kinetics] Move m_rfn and m_rkcn up to Kinetics 2014-10-29 23:32:19 +00:00
Ray Speth
987bb8f115 [Kinetics] Remove unused variable 'm_fwdOrder' 2014-10-29 23:32:16 +00:00
Ray Speth
ba87385c86 [Kinetics] Finish deprecating duplicate "reactionNumber" function 
Remove the private implementations outright.
 2014-10-29 23:32:12 +00:00
Ray Speth
d5262e8bee [Kinetics] Move stoich manager and related functions up to Kinetics 2014-10-29 23:32:07 +00:00
Ray Speth
6287c2c311 [Kinetics] Remove unused m_index member of Kinetics classes 2014-10-22 21:48:19 +00:00
Ray Speth
584c57d569 [Kinetics] move "reaction type" up to Kinetics 2014-10-22 21:48:15 +00:00
Ray Speth
d65dbe3da2 [Kinetics] Move common Kinetics features up to the base class 2014-10-22 21:48:11 +00:00
Ray Speth
e7236df51f Formatting cleanup of InterfaceKinetics 2014-10-22 21:48:09 +00:00
Ray Speth
a208c54d1c Add a version of XML_Node::getChildren with a simpler interface 2014-10-22 21:48:04 +00:00
Ray Speth
7d9a6eeefc Deprecate class SpeciesThermoFactory 2014-10-17 23:44:56 +00:00
Ray Speth
4dd3e1d2bc Use Species objects when adding species from XML 2014-10-17 23:44:47 +00:00
Ray Speth
11caddea1e Implement factory functions for SpeciesThermoInterpType 2014-10-17 23:44:42 +00:00
Ray Speth
5bc4a12e2e Add options for handling Species containing undefined elements 2014-10-17 23:44:37 +00:00
Ray Speth
26b6f190f3 Introduce class Species 2014-10-17 23:44:31 +00:00
Ray Speth
53abe2ee9a [Thermo] Always use GeneralSpeciesThermo 
The specialized SpeciesThermo derived types offer no performance benefit now
that GeneralSpeciesThermo manages calculation of the temperature terms
efficiently.
 2014-10-15 02:03:06 +00:00
Ray Speth
6c3fc200b6 Clean up implementation of GeneralSpeciesThermo 2014-10-15 02:03:01 +00:00
Ray Speth
5166336a32 [Thermo] Add continuity check to NasaPoly2 2014-10-15 02:02:58 +00:00
Ray Speth
0da3424249 [Thermo] Improve performance of GeneralSpeciesThermo 
Compute the temperature polynomial only once for each parameterization type. By
doing this, we essentially get performance parity with the specialized
SpeciesThermo types (NasaThermo, ShomateThermo, SimpleThermo).
 2014-10-15 02:02:55 +00:00
Ray Speth
40470c46af [Thermo] Separate temperature polynomial calculation from property update 2014-10-15 02:02:48 +00:00
Ray Speth
930bcceddc Clean up formatting of SpeciesThermoInterpType 2014-10-15 02:02:46 +00:00
Harry Moffat
e5c3377dd2 Changed the name of a few internal variables. 2014-10-10 01:40:40 +00:00
Ray Speth
43f022384c Add version of installVPThermoForSpecies without unused arguments 
Deprecate the old version of SpeciesThermoFactory::installVPThermoForSpecies.
 2014-10-08 16:54:44 +00:00
Ray Speth
17c3b019c0 [Kinetics] Deprecate unused methods for writing hard-coded mechanisms 2014-10-08 16:54:35 +00:00
Ray Speth
609a7e07ac [Kinetics] Deprecate unused methods of rate coefficient implementations 2014-10-08 16:54:31 +00:00
Ray Speth
4fe752f5f2 [Kinetics] Fix calculation of coverage-dependent reaction rates 
The formula used was not consistent with the standard formulation for
coverage-dependent reaction rates, which uses 10 as the base for the
temperature-independent term with the coverage in the exponential (see
Eq. 11.113 of Kee et al.).

The impact of this change should be minor, as most coverage-dependent reaction
rates appear not to use this term of the parameterization.
 2014-10-08 16:54:18 +00:00
Ray Speth
b1e89a09a8 [Doc] Fix errors in NASA9 formula documentation 
Also, remove duplicate (erroneous) documentation from Nasa9PolyMultiTempRegion
and replace this with a reference to the docs for Nasa9Poly1.
 2014-10-08 16:54:14 +00:00
Ray Speth
5624794faf Remove unusable Adsorbate::install method 
This method shouldn't exist, since it's not part of the base class
(SpeciesThermoInterpType) interface.
 2014-10-03 22:15:11 +00:00
Ray Speth
55fab6ca83 Deprecate unused return value of importPhase 2014-10-03 22:15:08 +00:00
Ray Speth
787c90adeb [Thermo] Make header files for SpeciesThermoInterpType descendants public 2014-10-03 01:45:58 +00:00
Ray Speth
5b1b08849c Additional uses for getValue with default value 2014-10-03 01:45:54 +00:00
Ray Speth
a74fda8ad2 Introduce 'getValue' to avoid making std::map members mutable 2014-10-03 01:45:49 +00:00