research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions
4723 commits 2 branches 16 tags 37 MiB
Commit graph

64 commits

Author SHA1 Message Date
Ray Speth
a786135f13 [ck2cti] Add support for truncated section header names 
Accept truncated section names such as 'REAC' for 'REACTIONS' and
'ELEM' for 'ELEMENTS'.
 2013-12-06 23:15:18 +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
c32b54a47d [ck2cti] Fix for reading files with no final 'END' keyword 2013-08-02 23:17:38 +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
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
1c7256e702 Make ck2cti compatible with Python 3 2013-06-08 02:01:23 +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
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
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
Ray Speth
454cfb574c Replaced assert statements in ck2cti.py 2012-08-29 18:30:55 +00:00
Ray Speth
0ebba86bc7 ck2cti.py raises an exception when transport data for some species is missing 2012-08-29 18:30:52 +00:00
Ray Speth
6f5a38a2ba ck2cti.py raises an exception when encountering duplicate transport data 2012-08-29 18:30:48 +00:00
Ray Speth
d578784701 Merge bug fix from the 2.0 maintenance branch 2012-08-15 16:10:04 +00:00
Ray Speth
7ef2bb13e5 Fixed a mistake in the previous update to ck2cti.py 2012-08-15 16:05:45 +00:00
Ray Speth
021f66c755 Merge bug fixes from the 2.0 maintenance branch 2012-08-15 15:36:34 +00:00
Ray Speth
6df63270e0 Fixed an issue with printing "missing species" errors in ck2cti.py 2012-08-15 15:18:52 +00:00
Ray Speth
b26f9f4ee2 Fixed handling of rate coefficient units in ck2cti.py 
Units specified on the REACTIONS line were not being handled correctly,
causing the units(...) directive of the resulting .cti file to always have
the default units of 'cal/mol' and 'mol', but without correcting the values.
 2012-08-15 15:14:08 +00:00
Ray Speth
5045d2c14c Some refactoring of ck2cti.py 2012-07-26 20:50:19 +00:00
Ray Speth
0e21bfd0e0 Introduced a test suite for Chemkin-format mechanism conversions 2012-07-26 20:49:01 +00:00
Ray Speth
b29438eb6d ck2cti.py supports extended format for large molecule compositions 
This extension places extra elemental composition data at the end of the first
line of the thermo data. See 'soot.inp' for an example.
 2012-07-26 20:48:58 +00:00
Ray Speth
a0c4da3e44 Updated ck2cti.py to handle non-integer stoichiometric coefficients 2012-07-26 20:48:55 +00:00
Ray Speth
2b9bbddf36 ck2cti.py can now parse 9-coefficient NASA polynomials 2012-07-26 20:48:52 +00:00
Ray Speth
5c041b51cf ck2cti.py now checks for undefined elements 2012-07-26 20:48:49 +00:00