Ejemplo n.º 1
0
  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();
  }
Ejemplo n.º 2
0
  // ## operation writeChemkinInputFile(ReactionModel,SystemSnapshot)
  public static void writeChemkinInputFile(
      final ReactionModel p_reactionModel, SystemSnapshot p_beginStatus) {
    // #[ operation writeChemkinInputFile(ReactionModel,SystemSnapshot)

    StringBuilder result = new StringBuilder();
    result.append(writeChemkinHeader());
    result.append(writeChemkinElement());
    double start = System.currentTimeMillis();
    result.append(writeChemkinSpecies(p_reactionModel, p_beginStatus));
    result.append(writeChemkinThermo(p_reactionModel));
    Global.chemkinThermo = Global.chemkinThermo + (System.currentTimeMillis() - start) / 1000 / 60;
    start = System.currentTimeMillis();
    result.append(
        writeChemkinPdepReactions(
            p_reactionModel, p_beginStatus)); // 10/26/07 gmagoon: changed to pass p_beginStatus
    // result.append(writeChemkinPdepReactions(p_reactionModel));
    Global.chemkinReaction =
        Global.chemkinReaction + (System.currentTimeMillis() - start) / 1000 / 60;

    String dir = System.getProperty("RMG.workingDirectory");
    if (!dir.endsWith("/")) dir += "/";
    dir += "software/reactorModel/";
    String file = "chemkin/chem.inp";

    try {
      FileWriter fw = new FileWriter(file);
      fw.write(result.toString());
      fw.close();
    } catch (Exception e) {
      System.out.println("Error in writing chemkin input file chem.inp!");
      System.out.println(e.getMessage());
      System.exit(0);
    }

    if (PDepRateConstant.getMode() == Mode.CHEBYSHEV
        || PDepRateConstant.getMode() == Mode.PDEPARRHENIUS
        || PDepRateConstant.getMode() == Mode.RATE) {
      StringBuilder gridOfRateCoeffs = new StringBuilder();
      gridOfRateCoeffs.append(writeGridOfRateCoeffs(p_reactionModel));
      String newFile = "chemkin/tableOfRateCoeffs.txt";
      try {
        FileWriter fw = new FileWriter(newFile);
        fw.write(gridOfRateCoeffs.toString());
        fw.close();
      } catch (Exception e) {
        System.out.println("Error in writing tableOfRateCoeffs.txt");
        System.out.println(e.getMessage());
        System.exit(0);
      }
    }

    // #]
  }