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ReactionMechanismGenerator / RMG-Java

The Java version of RMG: Reaction Mechanism Generator
http://rmg.sourceforge.net/
MIT License
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Unreadable line in Restart/pdepnetworks.txt due to variable no. of defined Pressures in seed or restart #245

Open nickvandewiele opened 12 years ago

nickvandewiele commented 12 years ago

When reading in a Restart folder containing Pdep reactions (pdepnetworks.txt, pdepreactions.txt), an unreadable line is detected and RMG crashes.

Might be due to e7e56cc0?

pdepnetworks.txt

UnitsOfEa: kcal/mol NumberOfFameTemps: 8 NumberOfFamePress: 5 NumberOfChebyTemps: 6 NumberOfChebyPress: 4 NumberOfPLogs: Could be different for seed and library reactions, but default for FAME-generated rates is probably 5

Error trace: Reading reactions from Restart folder Reading seed mechanism from directory /home/nickv/JP10_pyrolysis/JP10-20jan_from ERROR: java.lang.NumberFormatException: For input string: "Could" at java.lang.NumberFormatException.forInputString(NumberFormatException.java at java.lang.Integer.parseInt(Integer.java:481) at java.lang.Integer.parseInt(Integer.java:514) at jing.rxnSys.ReactionModelGenerator.readPDepNetworks(ReactionModelGenerato at jing.rxnSys.ReactionModelGenerator.initializeReactionSystems(ReactionMode at jing.rxnSys.ReactionModelGenerator.modelGeneration(ReactionModelGenerator at RMG.main(RMG.java:96)

CRITICAL: For input string: "Could"

RMG execution terminated at 2012-01-20 09:44:54

rwest commented 12 years ago

I think it's due to ba70d26161265d28f02837d01083b6028dc357f0

When the "restart" code was originally written, all PLOG rates had the same number of pressures, because they had all been created by FAME and were simply written out and read in via the restart code. This number of pressures was stored at the top of the restart file, and used to parse the rest of the file.

HOWEVER, when we added pressure dependence capabilities to the seed mechanisms (the seedmech2 branch 1157b9394e82216d18514b8840f58df1eefb1c0f), we inevitably allow each PLOG reaction to have a different number of pressures (they could all come from different sources; some have only two, some have up to six). This broke the restart functionality. Looks like it hasn't been fixed yet.

You'll have to relax the assumption that all PLOGS have the same number of pressures, when parsing the pdep reactions restart file (perhaps reuse the seed mechanism reading code, which mustn't have this problem?)

Dup: issue #169

nickvandewiele commented 12 years ago

Thanks for the quick update, Richard.