public static String writeGridOfRateCoeffs(ReactionModel p_reactionModel) {
StringBuilder result = new StringBuilder();
LinkedList pDepList = new LinkedList();
CoreEdgeReactionModel cerm = (CoreEdgeReactionModel) p_reactionModel;
for (Iterator iter = PDepNetwork.getNetworks().iterator(); iter.hasNext(); ) {
PDepNetwork pdn = (PDepNetwork) iter.next();
for (ListIterator pdniter = pdn.getNetReactions().listIterator(); pdniter.hasNext(); ) {
PDepReaction rxn = (PDepReaction) pdniter.next();
if (cerm.categorizeReaction(rxn) != 1) continue;
// check if this reaction is not already in the list and also check if this reaction has a
// reverse reaction
// which is already present in the list.
if (rxn.getReverseReaction() == null) rxn.generateReverseReaction();
if (!rxn.reactantEqualsProduct()
&& !pDepList.contains(rxn)
&& !pDepList.contains(rxn.getReverseReaction())) {
pDepList.add(rxn);
}
}
}
Temperature[] tempsUsedInFame = PDepRateConstant.getTemperatures();
int numTemps = tempsUsedInFame.length;
Pressure[] pressUsedInFame = PDepRateConstant.getPressures();
int numPress = pressUsedInFame.length;
for (int i = 0; i < numTemps; i++) {
for (int j = 0; j < numPress; j++) {
result.append(
"T=" + tempsUsedInFame[i].getK() + "K,P=" + pressUsedInFame[j].getBar() + "bar\t");
}
result.append("\n");
}
result.append("\n");
for (Iterator iter = pDepList.iterator(); iter.hasNext(); ) {
PDepReaction r = (PDepReaction) iter.next();
result.append(r.toString() + "\n");
double[][] rates = new double[numTemps][numPress];
rates = r.getPDepRate().getRateConstants();
for (int i = 0; i < numTemps; i++) {
for (int j = 0; j < numPress; j++) {
result.append(rates[i][j] + "\t");
}
result.append("\n");
}
result.append("\n");
}
return result.toString();
}
