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117 commits

Author SHA1 Message Date
Ray Speth
1a291b47fe [CTI] Add optional 'note' field to Phase definitions 
The note field is preserved when converting to XML, and can be used to
store extra information used by applications other than Cantera.
 2013-12-05 20:54:08 +00:00
Ray Speth
904e3e66e9 [ck2cti] Accept reaction units declared in either order 
That is, energy followed by quantity or quantity followed by energy.
 2013-10-21 22:13:00 +00:00
Ray Speth
94f1b35b79 [ck2cti] Partial support for scientific notation in stoichiometric coefficients 
This won't work for positive exponents, because the '+' will still be
interpreted as a delimiter between terms of the reaction expression.
 2013-10-21 01:55:18 +00:00
Ray Speth
8498123689 [ck2cti] Show line number for some parsing errors 2013-09-30 01:54:00 +00:00
Ray Speth
717a2367b1 [Transport] Add electricalConductivity method to all language interfaces 
Thanks to user 'hencken' for the patch.

Resolves Issue 171.
 2013-08-23 17:43:55 +00:00
Ray Speth
c32b54a47d [ck2cti] Fix for reading files with no final 'END' keyword 2013-08-02 23:17:38 +00:00
Ray Speth
03786fd07b [Python] Add support for IdealGasReactor and IdealGasConstPressureReactor 2013-07-31 18:14:45 +00:00
Ray Speth
c76ddefa5f Fix spelling errors 2013-07-26 21:33:50 +00:00
Ray Speth
000e374b6c [ctml_writer] Fix a Python 2.6 compatibility issue 
Python 2.6 needs some extra help when trying to execute code
containing Windows (CRLF) line endings.
 2013-07-18 19:07:10 +00:00
Ray Speth
1b9d23c120 [ck2cti] Fix parsing third-body reactions with no efficiencies 2013-07-08 01:35:36 +00:00
Ray Speth
f7fc700c8c [ck2cti] Fix third-body reactions with explicit reverse rate expressions 2013-07-08 01:35:33 +00:00
Ray Speth
a69d56ab28 [ck2cti] Check for duplicate thermo entries 
By default, raise an exception.
With '--permissive', use the first entry found.
 2013-07-08 01:35:30 +00:00
Ray Speth
5d26a264f4 [ck2cti] Add limited support for unterminated sections 
Each section of the input file should end with 'END'. Other utilities that work
with these files don't always require this, so we allow unterminated sections
if the '--permissive' flag is used, otherwise these are considered errors.
 2013-07-08 01:35:27 +00:00
Ray Speth
812ec6ef77 [ck2cti] Fix for mechanism files with in-line transport data 2013-07-08 01:35:23 +00:00
Ray Speth
e8ab4dda28 [ck2cti] Fix handling of thermo entries with end-of-line comments 2013-07-08 01:35:20 +00:00
Ray Speth
ceeea2ed21 [ck2cti] Improve messages for some input file errors 2013-07-08 01:35:18 +00:00
Ray Speth
f1e5183431 [ck2cti] Fix to allow species names starting with special characters 2013-07-08 01:35:15 +00:00
Ray Speth
2778267a43 [ck2cti] Fix reading files with "CR" (old Macintosh) line endings 2013-07-08 01:35:12 +00:00
Ray Speth
4f236a80fe [ck2cti] Fix reading empty THERMO sections 2013-07-08 01:35:10 +00:00
Ray Speth
08724c9ac3 [ck2cti] Translate "chemically activated" reactions 
These are reactions with an additional set of Arrhenius parameters labeled
'HIGH' in the input file. They may also have a set of falloff function
parameters.
 2013-07-06 21:44:10 +00:00
Ray Speth
27902b32e0 [ck2cti] Separate falloff functions from falloff reaction type 
This is in preparation for adding support for chemically activated reactions,
which also use these falloff functions.
 2013-07-06 21:44:07 +00:00
Ray Speth
da95339706 [ctml_writer] Add support for chemically activated reactions 2013-07-06 21:44:05 +00:00
Ray Speth
bd8d257c5e [ctml_writer] Clean up reaction.build 2013-06-28 21:24:26 +00:00
Ray Speth
dd41d8ac90 [ctml_writer] Improve performance of XMLnode._write 2013-06-28 21:24:24 +00:00
Steven DeCaluwe
fde8eeddcc Modified ctml_writer.py to allow loading RedlichKwongMFTP thermo class from a cti file. 2013-06-25 22:06:18 +00:00
Ray Speth
84aaec1417 [Cython] Install ck2cti.py and wrapper script 2013-06-21 20:58:15 +00:00
Ray Speth
66981a244d [ck2cti] Print line number of invalid reaction entry 2013-06-21 20:58:07 +00:00
Ray Speth
92fb4252d0 [ck2cti] Avoid parsing keywords in comments 2013-06-21 20:57:58 +00:00
Ray Speth
39079b93d1 [ck2cti] Consider explicit third bodies in duplicate reaction check 
Reactions with the same reactants and products but different named
third bodies are not considered duplicates and do not need to be marked
as such.

Normal third body reactions (with 'M' as the third body) are considered
duplicates of reactions with specific third bodies if the efficiency
for the specific third body is not zero.
 2013-06-21 20:57:49 +00:00
Ray Speth
67240c4947 [ck2cti] Fix handling of transport comments with no preceding space 2013-06-17 14:20:38 +00:00
Ray Speth
0018acd607 [ck2cti] Fix a Python 3 incompatibility 2013-06-17 14:20:34 +00:00
Ray Speth
0f13a7159e [ck2cti] Improve performance of duplicate reaction check 
Old method was O(N^2). New method is essentially O(N).
 2013-06-17 14:20:26 +00:00
Ray Speth
7eae48abba [ck2cti] Show line numbers of unmarked duplicate reactions 2013-06-17 14:20:23 +00:00
Ray Speth
f9fcfc562e [ck2cti] Permit lower case keywords in Chemkin input files 
Although the specification of the file format doesn't appear to allow lower
case keywords, many mechanisms are distributed using them.
 2013-06-17 14:20:19 +00:00
Ray Speth
e013e8b966 Add __version__ attribute to (legacy) Python module 2013-06-13 22:50:40 +00:00
Ray Speth
1c7256e702 Make ck2cti compatible with Python 3 2013-06-08 02:01:23 +00:00
Ray Speth
1cf8d9c8ea Classes in ctml_writer derive from object 2013-06-08 02:01:08 +00:00
Ray Speth
99c533c2eb Make ctml_writer compatible with Python 3 2013-06-08 02:00:59 +00:00
Ray Speth
8292de3ee8 [Python] Add deprecation warnings for the old Python module 
The old Python module will be removed after releasing Cantera 2.1.
 2013-05-31 15:56:16 +00:00
Ray Speth
b82df1b1ea Fixed compatibility of ck2cti with Python 2.6 
re.sub doesn't accept the flags keyword argument until 2.7, but the same
effect can be achieved using re.compile.
 2013-03-13 20:20:31 +00:00
Ray Speth
0314eef0f7 [Python] Fixed an error when using a reactor heat flux function 
Fixes Issue 145.

Cherry-picked from 2.0 bugfix branch.
 2013-03-05 17:04:35 +00:00
Ray Speth
7527b64af7 [ck2cti] Fixed parsing duplicate reactions with explicit reverse rate constants 
Fixes 139.
 2013-01-22 20:26:30 +00:00
Ray Speth
183af676d5 [ck2cti] Added support for the UNITS keyword 2013-01-11 22:56:25 +00:00
Ray Speth
7ca8d1830e [ctml_writer] Updated constants to have more accurate values 2013-01-11 22:56:22 +00:00
Ray Speth
8ae3ca5a17 [ck2cti] Refactored to add class Parser and remove global variables 2013-01-11 22:56:16 +00:00
Ray Speth
60d44997e0 [ck2cti] Added '--permissive' flag to ignore certain errors 2013-01-11 22:56:12 +00:00
Ray Speth
1eec20baf0 [ck2cti] Duplicate tranpsort properties are now only a warning by default 
For consistency with the Chemkin parser, the first set of transport properties
found are used.
 2013-01-11 22:56:09 +00:00
Ray Speth
994acf84ea [ck2cti] Added ability to convert falloff reactions with explicit third bodies 
For reactions written as: R1+R2(+S1)=P1(+S1), the implication is that
the third-body efficiencies for all colliders besides S1 are zero.
 2013-01-11 22:56:05 +00:00
Ray Speth
121f039ea1 [ck2cti] Simplify constructors by using kwargs 2013-01-11 22:56:02 +00:00
Ray Speth
ad64554528 [ck2cti] Improved PEP8-compliance 2013-01-11 22:55:59 +00:00