The following lines in a chemkin file (from
http://c3.nuigalway.ie/methylbutanoate.html ):
H2O2+O2<=>HO2+HO2 4.634E+16 -0.35 5.067E+04
REV/ 4.200E+14 0.00 1.198E+04 /
DUP
H2O2+O2<=>HO2+HO2 1.434E+13 -0.35 3.706E+04
REV/ 1.300E+11 0.00 -1.629E+03 /
DUP
Cause the exception:
__main__.InputParseError: Encountered unmarked duplicate reaction H2O2 + O2 <=>
HO2 + HO2.
I believe the following patch fixes it, but you may have another way.
Index: ck2cti.py
===================================================================
--- ck2cti.py (revision 1883)
+++ ck2cti.py (working copy)
@@ -1050,11 +1050,15 @@
chebyshevCoeffs = []
# Note that the subsequent lines could be in any order
+ revReaction = None
for line in lines[1:]:
tokens = line.split('/')
if 'dup' in line.lower():
# Duplicate reaction
reaction.duplicate = True
+ if revReaction:
+ revReaction.duplicate = True
+
elif 'low' in line.lower():
# Low-pressure-limit Arrhenius parameters
@@ -1080,6 +1084,8 @@
Ea = (float(tokens[2].strip()),"kcal/mol"),
T0 = (1,"K"),
)
+ if reaction.duplicate:
+ revReaction.duplicate = True
elif 'ford' in line.lower():
tokens = tokens[1].split()
Original issue reported on code.google.com by r.h.w...@gmail.com on 17 Jan 2013 at 10:53
Original issue reported on code.google.com by
r.h.w...@gmail.com
on 17 Jan 2013 at 10:53