Commit graph

515 commits

Author SHA1 Message Date
Ray Speth
8bee138553 [Kinetics] Add access to reactant and product strings
In C++, these are the reactantString() and productString() methods.  In Python,
these are the 'reactants' and 'products' properties.

Resolves Issue 110.
2014-06-20 18:45:17 +00:00
Ray Speth
a470502932 [Transport] Replace transport_log.xml with regular text logging
Write plain text to the common Cantera logger to be more consistent with the
verbose/debug logging from other parts of Cantera. This simplifies several of
the transport initialization functions, and eliminates the need for class
XML_Writer.
2014-06-20 18:44:59 +00:00
Ray Speth
284c0d0345 Remove unimplemented 'potentialEnergy' methods from IdealMolalSoln 2014-06-20 18:44:53 +00:00
Ray Speth
3349a28d38 Update some deprecation warnings. 2014-06-20 18:44:39 +00:00
Ray Speth
e778afad32 Remove deprecated functions 2014-06-20 18:44:33 +00:00
Ray Speth
63dd02073c [Doc] Fix a few Doxygen warnings 2014-06-20 18:44:23 +00:00
Ray Speth
147d630f48 [Doc] Remove references to nonexistent source file 'importCTML.cpp' 2014-06-20 18:43:51 +00:00
Ray Speth
01987b4438 [Thermo] Implement missing SurfPhase functions
Adding the entropy_mole, cp_mole, and cv_mole functions fixes the silent failure
of the report() function for surface phases.
2014-06-16 22:00:25 +00:00
Ray Speth
6ffbaa5f77 [Reactor] Remove unneeded variables from ReactorBase 2014-06-10 16:23:43 +00:00
Ray Speth
48101ea1f4 [Reactor] Remove unneeded functions from ReactorBase 2014-06-10 16:23:24 +00:00
Ray Speth
8b5ca80303 [Reactor] Implement reactor network reinitialization
Adds ReactorNet::reinitialize, which skips all one-time initialization and
re-uses the same CVODES integrator. The Reactor::syncState() method is
introduced for applying new initial conditions for individual Reactor objects.

This approach increases efficiency when solving many similar problems with short
integration times, for example when being used as the chemistry term integrator
in an operator-split CFD code.
2014-06-10 16:23:03 +00:00
Ray Speth
1437aade8c [Reactor] Refactor updateState and getInitialConditions implementations
Extract common parts related to surface species
2014-06-10 16:22:46 +00:00
Ray Speth
0da063cdef [Reactor] Refactor wall / surface chemistry evaluation
This creates a single implementation of the calculation of the contributions of
walls and surface chemistry to the governing equations for all reactor types.
2014-06-10 16:21:56 +00:00
Ray Speth
1ea1e705f3 Remove redundant 'NotImplemented' exception class 2014-06-10 16:21:16 +00:00
Ray Speth
51d0654e47 [Reactor] Add IdealGas reactor types to zerodim.h 2014-06-06 00:17:49 +00:00
Ray Speth
a583949457 [Reactor] ReactorNet::addReactor takes a reference instead of a pointer
This reflects how the function is usually used. The old signature is now
deprecated, as is the extra argument for transfering "ownership" to the
ReactorNet object.
2014-06-06 00:17:41 +00:00
Harry Moffat
199cd4ceba Changes in InterfaceKinetics to allow for downstream hooks to add in the capability to model
arbitrarily fit open circuit potentials for intercalating electrodes.
2014-06-05 22:43:41 +00:00
Harry Moffat
f2130b5e3f Added a missing function 2014-06-05 22:41:55 +00:00
Ray Speth
ea3f74eb27 [Thermo] 'report' only prints species with non-trivial mole fractions
The threshold for printing species is a new, optional parameter to the
'report' function. If any species are excluded, the total number of
minor species and their aggregate mass and mole fraction are printed.
2014-06-03 16:54:15 +00:00
Ray Speth
b5396837b2 Make use of std::min, std::max, and clip 2014-06-03 16:52:43 +00:00
Ray Speth
0e9ca0fc4b [Reactor] Eliminate tracking of Reservoirs by ReactorNet
Since Reservoirs don't have any equations to solve, there is no reason to add
them to a ReactorNet.
2014-06-03 16:52:00 +00:00
Ray Speth
2d1003271d [Reactor] Replace ReactorNet::m_size with m_start
A small simplification since the offset into the global solution vector is
usually what we're interested in.
2014-06-03 16:51:47 +00:00
Ray Speth
fb588d873b Remove deprecated / unfinished 'spectra' classes 2014-05-30 19:23:37 +00:00
Ray Speth
46a36c11cb Eliminate redundant VCS vector functions
These functions just duplicated features of the standard library.
2014-05-30 19:23:25 +00:00
Ray Speth
c6cefd6df8 Replace IntStarStar with Array2D 2014-05-30 19:23:16 +00:00
Ray Speth
b569b842d0 Replace DoubleStarStar with Array2D 2014-05-30 19:23:03 +00:00
Ray Speth
f80db6c08d Make function signatures independent of DEBUG_MODE 2014-05-27 02:54:34 +00:00
Ray Speth
ddfc7db080 Make helper functions for pieces of vcs_solve_TP main loop 2014-05-27 02:54:24 +00:00
Ray Speth
4b9e4da822 Fix some compiler warnings 2014-05-27 02:53:35 +00:00
Ray Speth
712293e415 Change debug code to avoid ifdefs where possible
Use "if (DEBUG_MODE_ENABLED)" instead of "#ifdef DEBUG_MODE". This makes
it easier to see the flow control logic, and the compiler will optimize
out the always-false conditionals when DEBUG_MODE_ENABLED is 0, so there
isn't any speed penalty.
2014-05-27 02:53:22 +00:00
Ray Speth
6c0cea5ee4 Standardize function used for writing a line of repeated characters 2014-05-27 02:53:06 +00:00
Ray Speth
44e7dd91ad [Equil] Eliminate 'mlequ' and 'gaussj' in favor of using LAPACK 2014-05-21 16:35:02 +00:00
Ray Speth
c81de1d08e Make PDSS::temperature() virtual
This reflects how it's used, being overridden in several derived classes.
2014-05-21 16:34:51 +00:00
Ray Speth
08e9d94ad6 [Thermo] Remove unimplemented overrides of getParameters/setParameters 2014-05-21 16:34:39 +00:00
Harry Moffat
675df76b1c Fixed a long standing problem with the combination of storred XML files and duplicator functions.
Now the complete XML file is storred within the ThermPhase object starting with the root node.
This is needed for later processing of kinetics and transport mechanisms when the ThermoPhase
file is duplicated and the original file is deleted.

xml() is now a const function, and still returns the same pointer.
setXMLdata() is a new function will stores the xml data.
2014-05-20 19:02:20 +00:00
Harry Moffat
b6f9009d28 Fixed a bad bug in deepStdVectorPointerCopy 2014-05-20 16:16:07 +00:00
Ray Speth
f61747973c [Thermo] Extract common implementations out of PDSS descendants
The descendants either calculate molar properties from nondimensonal properties
or vice versa. Add two derived classes to PDSS to implement these behaviors, and
have the leaf classes derive from whichever one of these makes sense.
2014-05-08 23:01:59 +00:00
Ray Speth
0eeae5d9c0 [Thermo] Remove unnecessary manual memory management from PDSS_Water 2014-05-08 23:01:53 +00:00
Ray Speth
edaef6a0b7 [Thermo] Remove redundant methods of PDSS descendants
The removed methods repeated the implementation of the base class.
2014-05-08 23:01:43 +00:00
Ray Speth
7fff65cecd Remove previously-deprecated 'PrintCtrl' and 'LogPrintCtrl' classes. 2014-05-08 23:01:32 +00:00
Ray Speth
54ded64e4b Miscellaneous whitespace cleanup 2014-05-08 23:01:12 +00:00
Ray Speth
2a9ab96609 Use NotImplementedError instead of 'err' member functions 2014-05-06 14:39:13 +00:00
Ray Speth
27e16e5bf1 Fix signature of SingleSpeciesTP::setMassFractions and setMoleFractions
This eliminates warnings generated by Visual Studio about the mismatch
in constness between the base and derived class functions.
2014-05-06 14:39:05 +00:00
Ray Speth
8cfac61a83 Use configuration checks to determine names for 'isnan' and 'finite' 2014-05-03 17:39:33 +00:00
John Hewson
b84f19c439 In InterfaceKinetics added some comments and clarified function names.
Formerly getExchangeCurrentQuantities() is now
updateExchangeCurrentQuantities().  This method updates things like
m_StandardConc for computing reaction rates.

Formerly applyExchangeCurrentDensityFormulation() is now
convertExchangeCurrentDensityFormulation().  This method converts
rate expressions from A/m2 to kmol/m2/s.
2014-04-22 22:25:59 +00:00
Harry Moffat
f1863b103a Some changes to make XML sections of liquid transport more orderly, uniform, and processed in
only one place.
2014-04-20 02:12:35 +00:00
Harry Moffat
7b2563c5ae Worked on comments. Took out "Pure" and substituted standard state. 2014-04-19 01:33:27 +00:00
Harry Moffat
6e40841d94 Added missing member functions for partial molar quantities 2014-04-18 23:53:38 +00:00
Ray Speth
79bbdf3aff [Thermo] Make use of initializers in SpeciesThermoInterpType classes 2014-04-14 18:37:12 +00:00
Ray Speth
588728addc [Equil] Make vcs_MultiPhaseEquil::m_vprob a normal member variable 2014-04-14 18:37:06 +00:00