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554 commits

Author SHA1 Message Date
Ray Speth
62cd325036 [Kinetics] Implement modifyReaction for gas-phase reactions 2015-05-07 18:31:40 -04:00
Ray Speth
14b41ea338 [Python/Doc] Update docs for Solution and Interface 2015-05-06 21:15:02 -04:00
Ray Speth
d470486bee [Python] Reactants and products can be specified in Reaction constructor 2015-05-06 21:15:01 -04:00
Ray Speth
9824edcb86 [Python] Update docs for Species and Reaction 2015-05-06 21:15:01 -04:00
Ray Speth
646654b7d0 [Python] Fix declarations of some methods which can throw exceptions 2015-05-06 21:15:01 -04:00
Ray Speth
658ce5d73b [Python] Return 'None' if thermo or transport are undefined 2015-05-06 21:15:00 -04:00
Ray Speth
a4252480aa [Python] Add setter for Species.transport 2015-05-06 21:15:00 -04:00
Ray Speth
00ed585f18 [Python] Adding example demonstrating submechanism extraction 2015-05-06 21:14:59 -04:00
Ray Speth
08f0fb5bf6 [1D/Examples] Use np.genfromtxt in fixed-T flame example 2015-05-06 21:14:59 -04:00
Ray Speth
27726c3072 [Python/1D] Use initial gas composition as state of flame inlet 
This eliminates the need to set the inlet temperature and composition explicitly
for configurations where only one composition needs to be specified (i.e. all
premixed configurations).
 2015-05-06 21:14:58 -04:00
Ray Speth
982846acf7 [Python] Add mechanism reduction example using Species and Reactions 2015-05-05 15:02:57 -04:00
Ray Speth
d8ed6135ea [Python] Skip undeclared third bodies when adding Reactions 
This needs to be the default behavior, since reactions can currently only be
added from the constructor.
 2015-05-05 13:47:50 -04:00
Ray Speth
d68c41197e [Python/Doc] Document GasTransportData 2015-05-05 11:34:07 -04:00
Ray Speth
18e2ab7c8d [Python/Doc] Document Reaction and derived classes 2015-05-05 11:34:07 -04:00
Ray Speth
dd62e6061e [Python] Add setters for InterfaceReaction properties 2015-05-05 11:00:25 -04:00
Ray Speth
be2d08f7c2 Remove a leftover debugging print statement 2015-05-05 11:00:25 -04:00
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
c1fda5ca3c [Python] Wall coverages can be set using a dict or string 2015-05-02 20:07:46 -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
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
6458b0c50d [Python] Enable direct construction of PlogReaction 2015-04-30 22:32:11 -04:00
Ray Speth
a6038b32f6 [Python] Add functions for constructing falloff / chemact reactions 2015-04-29 22:48:44 -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
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
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
de1884db71 [Python] Add access to interface reactions 2015-04-26 14:36:46 -04:00
Ray Speth
a15d9c17e2 [Python] Add access to Chebyshev reactions 2015-04-24 18:53:48 -04:00
Ray Speth
5fb9f95004 [Python] Add access to p-log reactions 2015-04-24 17:33:04 -04:00
Ray Speth
e7946478df [Python] Add access to falloff and chemically activated reactions 2015-04-24 14:04:07 -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
a4ba47594c [Python] Add functions for creating Species objects from CTI/XML 2015-04-22 14:08:24 -04:00
Ray Speth
64c66437eb [Python] Improve handling of 'bytes' objects being passed in 2015-04-22 14:08:21 -04:00
Ray Speth
d27b9ef9b1 [Thermo] Species size defaults to 1.0 
This mostly affects surface phases, where a species size of 0 causes
several problems.
 2015-04-20 18:34:37 -04:00
Ray Speth
d6f7fd855a [Python] Add access to SpeciesThermo(InterpType) objects 2015-04-20 18:34:36 -04:00
Ray Speth
71f912d211 [Python] Add basic access to Species objects 2015-04-17 19:06:43 -04:00
Ray Speth
258fb8ed57 [Matlab] Add missing 'clear' functions 
Without these functions, it was impossible to use these classes
without leaking memory. Even with these functions, the memory is
released only when these functions are explicitly called, as
old-style Matlab classes have no notion of a destructor.

Fixes #252.
 2015-04-11 10:54:52 -04:00
Ray Speth
2161060743 [Matlab] Fix clear(Reactor) to delete the reactor instead of copying 2015-04-10 23:44:55 -04:00
Ray Speth
ecb6242b79 Fix spelling errors 2015-04-08 19:36:55 -04:00
Ray Speth
eb18f34f47 [Python] Fix class docstrings of composite classes 
These were being hidden by incorrectly placed __slots__ attributes (the
docstring must appear first).
 2015-04-07 17:58:26 -04:00