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Fixed: Ck2yaml crashes if reaction equation has both ThreeBodyReactio…
…n and Falloff reaction types Bug: check_duplicate_reactions breaks if sent a third body reaction and falloff reaction because r1.third_body (or r2) is None and has no attribute upper. Fix: This changes the third body reaction type to have a .third_body of M and then in check_duplicate_reactions check that r1 and r2 are not a mixture of three body reaction type and something else. Bug: if blank space in header, parser crashes due to regular expression search to determine indent size Fix: check that the comment is not empty before trying to determine indent size Improvement: inform user which reaction contains multiple reaction types Added Tests for both issues fixed
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Original file line number | Diff line number | Diff line change |
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@@ -0,0 +1,29 @@ | ||
!Title Test | ||
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ELEMENTS | ||
H C | ||
END | ||
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||
SPECIES | ||
CH3 CH2 H | ||
END | ||
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||
THERMO ALL | ||
300.000 1000.000 6000.000 | ||
H H 1 C 0 O 0 G 200.0 6000.0 1000.0 1 | ||
2.49985211E+00 2.34582548E-07-1.16171641E-10 2.25708298E-14-1.52992005E-18 2 | ||
2.54738024E+04-4.45864645E-01 2.49975925E+00 6.73824499E-07 1.11807261E-09 3 | ||
-3.70192126E-12 2.14233822E-15 2.54737665E+04-4.45574009E-01 2.62191345E+04 4 | ||
CH2 H 2 C 1 N 0 G 200.0 6000.0 1000.0 1 | ||
2.81412990E+00 3.79513443E-03-7.38424949E-07 7.19948955E-11-2.63188525E-15 2 | ||
4.61859709E+04 6.52945537E+00 3.74842895E+00 1.07655977E-03 3.62462012E-06 3 | ||
-4.46165519E-09 1.95224874E-12 4.58990472E+04 1.63509483E+00 4.70886746E+04 4 | ||
CH3 H 3 C 1 O 0 G 200.0 6000.0 1000.0 1 | ||
2.92198336E+00 5.37478625E-03-1.99748367E-06 2.97584806E-10-1.71860088E-14 2 | ||
1.65446753E+04 5.25396822E+00 3.61264389E+00 3.09209041E-03 9.25474611E-07 3 | ||
-1.65776770E-09 6.07243533E-13 1.63849955E+04 1.79994780E+00 1.76047468E+04 4 | ||
END | ||
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REACTIONS | ||
CH3=CH2+H 6.E14 0.0 0.0 | ||
END |
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Original file line number | Diff line number | Diff line change |
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ELEMENTS | ||
H C | ||
END | ||
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SPECIES | ||
CH3 CH2 H | ||
END | ||
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THERMO | ||
300.000 1000.000 6000.000 | ||
H H 1 C 0 O 0 G 200.0 6000.0 1000.0 1 | ||
2.49985211E+00 2.34582548E-07-1.16171641E-10 2.25708298E-14-1.52992005E-18 2 | ||
2.54738024E+04-4.45864645E-01 2.49975925E+00 6.73824499E-07 1.11807261E-09 3 | ||
-3.70192126E-12 2.14233822E-15 2.54737665E+04-4.45574009E-01 2.62191345E+04 4 | ||
CH2 H 2 C 1 N 0 G 200.0 6000.0 1000.0 1 | ||
2.81412990E+00 3.79513443E-03-7.38424949E-07 7.19948955E-11-2.63188525E-15 2 | ||
4.61859709E+04 6.52945537E+00 3.74842895E+00 1.07655977E-03 3.62462012E-06 3 | ||
-4.46165519E-09 1.95224874E-12 4.58990472E+04 1.63509483E+00 4.70886746E+04 4 | ||
CH3 H 3 C 1 O 0 G 200.0 6000.0 1000.0 1 | ||
2.92198336E+00 5.37478625E-03-1.99748367E-06 2.97584806E-10-1.71860088E-14 2 | ||
1.65446753E+04 5.25396822E+00 3.61264389E+00 3.09209041E-03 9.25474611E-07 3 | ||
-1.65776770E-09 6.07243533E-13 1.63849955E+04 1.79994780E+00 1.76047468E+04 4 | ||
END | ||
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REACTIONS CAL/MOLE MOLES | ||
H+CH2+M=CH3+M 6.E14 0.0 0.0 | ||
H+CH2(+M)<=>CH3(+M) 6.0E+14 .000 .00 | ||
LOW / 1.040E+26 -2.760 1600.00/ | ||
TROE/ .5620 91.00 5836.00 8552.00/ | ||
END |