research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions
5554 commits 2 branches 16 tags 37 MiB
Commit graph

5554 commits

This branch
This branch
All branches
Author SHA1 Message Date
Ray Speth
4ea96b810d [Python] Document Species, SpeciesThermo, and derived classes 2015-05-05 11:00:25 -04:00
Ray Speth
9af5d5835a [Python] Handle 'charge' and 'size' arguments to class Species 2015-05-05 11:00:25 -04:00
Ray Speth
56195cc67d [Python] Fix a typo in the name of class 'CoverageDependency' 2015-05-05 11:00:25 -04:00
Ray Speth
184bff328d [Python] Add ability to get/set species transport data 2015-05-05 11:00:25 -04:00
Ray Speth
fd659c09ea [1D] Fix saving multiple flame profiles to a single XML file 
Broken by the change in b0e5b13913. Modify the save_restore test
to cover this case.
 2015-05-02 21:24:51 -04:00
Ray Speth
decf251a8b Improve error messages generated by XML_NoChild and XML_TagMismatch 2015-05-02 20:07:46 -04:00
Ray Speth
c1fda5ca3c [Python] Wall coverages can be set using a dict or string 2015-05-02 20:07:46 -04:00
Ray Speth
0562f18100 [Reactor] Wall coverages may be set using a compositionMap or string 2015-05-02 20:07:45 -04:00
Ray Speth
31491c82cc [Python] Interface.coverages can be set using a string or dict 2015-05-02 20:07:45 -04:00
Ray Speth
522c563810 [Thermo] Surface coverages can be set using a compositionMap 2015-05-02 20:07:44 -04:00
Ray Speth
9e4e73da90 [Python] Convert both dicts and strings to compositionMap 2015-05-02 20:07:44 -04:00
Ray Speth
f4715c671f [Python] Add method for setting Chebyshev rate coefficient parameters 2015-05-02 20:07:36 -04:00
Ray Speth
7a21855574 [Kinetics] Switch parameter order in ChebyshevRate constructor 
The usual order of arguments is temperature then pressure.
 2015-04-30 22:34:25 -04:00
Ray Speth
6458b0c50d [Python] Enable direct construction of PlogReaction 2015-04-30 22:32:11 -04:00
Ray Speth
2fff28f37c [Kinetics] Fix Plog::rates to suppress all artificial rates 2015-04-30 19:24:16 -04:00
Ray Speth
a6038b32f6 [Python] Add functions for constructing falloff / chemact reactions 2015-04-29 22:48:44 -04:00
Ray Speth
6648b9ec34 [Kinetics] Falloff initialization checks for correct number of parameters 2015-04-29 22:12:00 -04:00
Ray Speth
0a2b4816ef [Python] Add setters for constructing elementary and third-body reactions 
This allows creating reactions of these types without needing an XML or
CTI input file.
 2015-04-29 19:35:13 -04:00
Ray Speth
498f53c350 [Python] Allow direct creation of derived-type Reaction objects 2015-04-29 19:32:35 -04:00
Ray Speth
c371751f65 Remove obsolete references to Subversion 2015-04-29 18:06:40 -04:00
Ray Speth
c1304e9ee6 Add support for Sundials 2.6 
Resolves #256.
 2015-04-29 18:03:17 -04:00
Ray Speth
a1e4735743 [Python] Fix premature deallocation when slicing Solution objects 
Testing the value of self.parent in _SolutionBase.__dealloc__ was ineffective
because this attribute can already be cleared when __dealloc__ is called,
causing the borrowed C++ objects to be deleted prematurely. A C data member
needs to be used to determine whether this object is responsible for deleting
the underlying C++ objects.
 2015-04-29 14:38:45 -04:00
Ray Speth
25c2d6c781 [Python] Enable creation of Kinetics objects from Reaction objects 2015-04-29 13:05:12 -04:00
Ray Speth
23642ded3c [Kinetics] Use current site density sticking reaction rate coefficient 
The conversion of sticking coefficients to Arrhenius expressions includes the
site density on the surface phase, which may not be set when the reaction is
being added to the Kinetics object. We now defer the calculation of this
dependency until the rate coefficient is being evaluated so that the current
value for the site density can be used.
 2015-04-29 11:55:07 -04:00
Ray Speth
bc4c71f8ee [Thermo] Ensure that site density is always positive 
A site density of zero causes divide-by-zero errors in SurfPhase and
EdgePhase. This change makes it possible to initialize SurfPhase and
EdgePhase objects without XML phase descriptions.
 2015-04-28 17:13:11 -04:00
Ray Speth
c994917bae [Kinetics] Add functions for creating Reaction objects from CTI/XML 2015-04-28 17:13:11 -04:00
Ray Speth
b6ac3ce995 [CTI] Allow CTI files containing only reaction definitions 
The reactions in these files can be referenced by other CTI/XML files, or used
directly to create Reaction objects. The absence of a phase definition requires
that either (a) all reactions are in bulk phases, or (b) the rate constants are
given in kmol, meter, second units since it is impossible to determine the
dimensionality of the concentration for each species.
 2015-04-28 17:13:11 -04:00
Ray Speth
caf71b839c [ctml] Refactor 'stick' to be a class instead of a function 
This has no impact on the normal use case, but helps separate some properties
which are not relevant for bulk-phase reactions.
 2015-04-28 17:13:11 -04:00
Ray Speth
4049bb4bb2 Fix out-of-bounds memory access in CvodesIntegrator::getErrorInfo 
Out-of-bounds memory was being accessed in cases where the system had fewer
state variables than the specified maximum number of error estimates to display.
 2015-04-28 17:13:11 -04:00
Ray Speth
de1884db71 [Python] Add access to interface reactions 2015-04-26 14:36:46 -04:00
Ray Speth
27e05d72f7 [Test] Add a test which includes a coverage-dependent rate constant 2015-04-26 11:44:19 -04:00
Ray Speth
eb088793e6 [Kinetics] Fix indices used in calculating coverage-dependent rates 
The coverage dependent rate calculation is passed the array of coverages,
which include only the interface species, so the species index in the
interface phase is what is needed here.
 2015-04-26 11:42:21 -04:00
Ray Speth
550caaca9e [Kinetics] Fix setupInterfaceReaction to parse coverage dependencies 2015-04-26 11:41:01 -04:00
Ray Speth
a15d9c17e2 [Python] Add access to Chebyshev reactions 2015-04-24 18:53:48 -04:00
Ray Speth
a9c6eb6fda [Kinetics] Add methods for inspecting ChebyshevRate objects 2015-04-24 18:53:02 -04:00
Ray Speth
b12c90b315 [Doc] Add missing docstrings for ChebyshevRate and Plog 2015-04-24 18:13:46 -04:00
Ray Speth
5fb9f95004 [Python] Add access to p-log reactions 2015-04-24 17:33:04 -04:00
Ray Speth
d3d303c4e9 [Kinetics] Add Plog::rates() for informational purposes 2015-04-24 16:43:37 -04:00
Ray Speth
4151c10884 [Kinetics] Simplify Plog by using Arrhenius objects internally 2015-04-24 14:49:42 -04:00
Ray Speth
e7946478df [Python] Add access to falloff and chemically activated reactions 2015-04-24 14:04:07 -04:00
Ray Speth
d2418c0c2a [Kinetics] Add methods for inspecting Falloff objects 2015-04-23 18:10:15 -04:00
Ray Speth
9d4a3e0f75 [Kinetics] Reaction objects have Falloff objects 
This approach actually makes use of the fact that we have a Falloff type.
 2015-04-23 18:10:15 -04:00
Ray Speth
873724c135 [Kinetics] Move member function definitions out of Falloff.h 2015-04-23 18:10:15 -04:00
Ray Speth
bbe2e1c79b [Python] Add access to properties of simple reaction types 
This includes ElementaryReaction and ThirdBodyReaction
 2015-04-23 18:10:15 -04:00
Ray Speth
af93dc774d [Python] add ctypedef for Composition 2015-04-22 14:09:46 -04:00
Ray Speth
dc3af8a58d [Python] Add ability to create ThermoPhase objects from Species 
This makes it possible to create a phase without ever generating a CTI
or XML description. Does not yet work with phase types that require
additional parameters.
 2015-04-22 14:08:24 -04:00
Ray Speth
9fdf7c0c59 [Doc] Describe NASA9 parameterization in CTI guide 
Also note availability of data in the NASA9 form using the ThermoBuild web tool
and explain how to convert it to the CTI format.
 2015-04-22 14:08:24 -04:00
Ray Speth
3ad02817c5 [Kinetics] Refactor KineticsFactory::newKinetics 
Eliminate redundant implementations, eliminate unnecessary static arrays,
and fix cases which were missing in the newKinetics(string) version.
 2015-04-22 14:08:24 -04:00
Ray Speth
25953f94d4 [Transport] Make transport XML node optional 
The default is equivalent to specifying <transport model="None">
 2015-04-22 14:08:24 -04:00
Ray Speth
a4ba47594c [Python] Add functions for creating Species objects from CTI/XML 2015-04-22 14:08:24 -04:00