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Mark seed mechanism reactions as being FromPrimaryKineticLibrary
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It seems that this boolean attribute is used to decide whether the kinetics
should be multiplied by the reaction path degeneracy or left alone. The
idea being that things from a primary kinetic library were intended to be
used "as is" and without further multiplication. This is the case for
seed mechanisms, and so I am setting it for all reactions read in from
a SeedMechanism reader.  (Hopefully the Restart features which use the
SeedMechanisme.read function have written the multiplied kinetics?)


NB. This commit 'fixes' it in an ugly way - making all calls to the read[Pdep]Reactions()
method pass a 'true' boolean for the 'pkl' parameter. However, the nicer
fix - remove the parameter - which is is done on the seedmech branch, requires
some refactoring of the underlying code.
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rwest committed Mar 28, 2011
1 parent 3cd0b95 commit d137bf2
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Showing 2 changed files with 5 additions and 5 deletions.
4 changes: 2 additions & 2 deletions source/RMG/jing/rxn/ReactionLibrary.java
Original file line number Diff line number Diff line change
Expand Up @@ -134,8 +134,8 @@ public void read(String p_directoryName, String p_name) throws IOException {

SeedMechanism sm = new SeedMechanism();
dictionary.putAll(sm.readSpecies(dictionaryFile,p_name,"ReactionLibrary: "));
library.addAll(sm.readReactions(libraryFile,p_name,dictionary,"ReactionLibrary: ",false));
library.addAll(sm.readPdepReactions(pdeplibraryFile,p_name,dictionary,"ReactionLibrary: ",false));
library.addAll(sm.readReactions(libraryFile,p_name,dictionary,"ReactionLibrary: ",true));
library.addAll(sm.readPdepReactions(pdeplibraryFile,p_name,dictionary,"ReactionLibrary: ",true));

return;
}
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6 changes: 3 additions & 3 deletions source/RMG/jing/rxnSys/SeedMechanism.java
Original file line number Diff line number Diff line change
Expand Up @@ -121,15 +121,15 @@ public void read(String p_directoryName, boolean p_fromRestart, String seedMechN
String pdepreactionFile = p_directoryName + "pdepreactions.txt";

speciesSet.putAll(readSpecies(speciesFile,seedMechName,"Seed Mechanism: "));
reactionSet.addAll(readReactions(reactionFile,seedMechName,speciesSet,"Seed Mechanism: ",false));
reactionSet.addAll(readPdepReactions(pdepreactionFile,seedMechName,speciesSet,"Seed Mechanism: ",false));
reactionSet.addAll(readReactions(reactionFile,seedMechName,speciesSet,"Seed Mechanism: ",true));
reactionSet.addAll(readPdepReactions(pdepreactionFile,seedMechName,speciesSet,"Seed Mechanism: ",true));
}
else {
String speciesFile = p_directoryName + "coreSpecies.txt";
String pdepreactionFile = p_directoryName + "pdepreactions.txt";

speciesSet.putAll(readSpecies(speciesFile,seedMechName,"Seed Mechanism: "));
reactionSet.addAll(readPdepReactions(pdepreactionFile,seedMechName,speciesSet,"Seed Mechanism: ",false));
reactionSet.addAll(readPdepReactions(pdepreactionFile,seedMechName,speciesSet,"Seed Mechanism: ",true));
}
return;
}
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