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
Ray Speth
d3218d4dfa
ck2cti.py now preserves order of chemical elements
2012-07-26 20:48:44 +00:00
Ray Speth
1a22835ad4
Added support for specifying forward reaction orders in ck2cti.py
2012-06-15 21:56:56 +00:00
Ray Speth
0da94ea0c2
Added support for explicit reverse rate constants to ck2cti.py
2012-06-15 21:56:53 +00:00
Ray Speth
1a60d55135
Added support for SRI falloff parameterization to ck2cti.py
2012-06-15 21:56:49 +00:00
Ray Speth
bb54b13997
Removed RMG-specific code from ck2cti.py
2012-03-30 23:48:47 +00:00
Ray Speth
382c4bd02e
Fixed some parsing issues in ck2cti.py
2012-03-30 23:48:44 +00:00
Ray Speth
e4b804b208
Added command line interface to ck2cti.py
2012-03-30 23:48:40 +00:00
Ray Speth
126dc9e04c
Print error message when missing species thermo
2012-03-30 23:47:24 +00:00
Ray Speth
d456284b8e
Implemented writing the parsed mechanism to a .cti file in ck2cti.py
2012-03-30 23:47:15 +00:00
Ray Speth
a7ae602612
ck2cti.py parses elemental compositions from thermo entries
2012-03-30 23:47:12 +00:00
Ray Speth
dddfd857db
Python ck2cti can read transport properties
2012-03-30 23:47:09 +00:00
Ray Speth
6a4cce979c
Fixed string representations of Species in ck2cti
2012-03-30 23:47:05 +00:00
Ray Speth
cee19f67a6
Fixed handling of reaction delimiters
2012-03-30 23:47:01 +00:00
Ray Speth
c80113d767
Imported a trimmed-down version of the RMG-py Chemkin reader
2012-03-30 23:46:58 +00:00
