// ## operation getMatchedFunctionalGroup(LinkedList)
 public LinkedList getMatchedFunctionalGroup(LinkedList p_reactants) {
   // #[ operation getMatchedFunctionalGroup(LinkedList)
   LinkedList fgCollection = new LinkedList();
   boolean found = false;
   Iterator r_iter = p_reactants.iterator();
   while (r_iter.hasNext()) {
     found = false;
     Object o = r_iter.next();
     ChemGraph cg = null;
     if (o instanceof Species) cg = ((Species) r_iter.next()).getChemGraph();
     else cg = (ChemGraph) o;
     Iterator t_iter = reactantTree.iterator();
     while (t_iter.hasNext()) {
       HierarchyTree t = (HierarchyTree) t_iter.next();
       Stack s = t.findMatchedPath(cg);
       if (s != null && !s.isEmpty()) {
         found = true;
         fgCollection.add(s);
       }
     }
     if (!found) {
       // System.out.println("can't find matched path: " + cg.toString());
       // System.exit(0);
       return null;
     }
   }
   return fgCollection;
   // #]
 }
Beispiel #2
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  // ## operation generateSpeciesStatus(ReactionModel,ArrayList,ArrayList,ArrayList)
  private LinkedHashMap generateSpeciesStatus(
      ReactionModel p_reactionModel,
      ArrayList p_speciesChemkinName,
      ArrayList p_speciesConc,
      ArrayList p_speciesFlux) {
    // #[ operation generateSpeciesStatus(ReactionModel,ArrayList,ArrayList,ArrayList)
    int size = p_speciesChemkinName.size();
    if (size != p_speciesConc.size() || size != p_speciesFlux.size())
      throw new InvalidSpeciesStatusException();
    LinkedHashMap speStatus = new LinkedHashMap();
    for (int i = 0; i < size; i++) {
      String name = (String) p_speciesChemkinName.get(i);
      int ID = parseIDFromChemkinName(name);
      Species spe = SpeciesDictionary.getInstance().getSpeciesFromID(ID);
      double conc = ((Double) p_speciesConc.get(i)).doubleValue();
      double flux = ((Double) p_speciesFlux.get(i)).doubleValue();

      System.out.println(
          String.valueOf(spe.getID())
              + '\t'
              + spe.getName()
              + '\t'
              + String.valueOf(conc)
              + '\t'
              + String.valueOf(flux));

      if (conc < 0) {
        double aTol = ReactionModelGenerator.getAtol();
        // if (Math.abs(conc) < aTol) conc = 0;
        // else throw new NegativeConcentrationException("species " + spe.getName() + " has negative
        // conc: " + String.valueOf(conc));
        if (conc < -100.0 * aTol)
          throw new NegativeConcentrationException(
              "Species " + spe.getName() + " has negative concentration: " + String.valueOf(conc));
      }

      SpeciesStatus ss = new SpeciesStatus(spe, 1, conc, flux);
      speStatus.put(spe, ss);
    }
    return speStatus;

    // #]
  }
Beispiel #3
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  // ## operation readReactorOutputFile(ReactionModel)
  public SystemSnapshot readReactorOutputFile(ReactionModel p_reactionModel) {
    // #[ operation readReactorOutputFile(ReactionModel)
    try {
      // open output file and build the DOM tree
      String dir = System.getProperty("RMG.workingDirectory");
      String filename = "chemkin/reactorOutput.xml";
      File inputFile = new File(filename);

      DocumentBuilderFactory factory = DocumentBuilderFactory.newInstance();
      factory.setValidating(true); // validate the document with the DTD
      factory.setIgnoringElementContentWhitespace(true); // ignore whitespace
      DocumentBuilder builder = factory.newDocumentBuilder();
      Document doc = builder.parse(inputFile);

      // get root element and its children
      Element root = doc.getDocumentElement();
      NodeList rootchildren = root.getChildNodes();

      // header is rootchildren.item(0)

      // get return message and check for successful run
      Element returnmessageElement = (Element) rootchildren.item(1);
      Text returnmessageText = (Text) returnmessageElement.getFirstChild();
      String returnmessage = returnmessageText.toString();
      returnmessage = returnmessage.trim();
      if (!returnmessage.contains("SUCCESSFULLY COMPLETED RUN.")) {
        System.out.println("External reactor model failed!");
        System.out.println("Reactor model error message: " + returnmessage);
        System.exit(0);
      }

      // get outputvalues element and its children
      Element outputvaluesElement = (Element) rootchildren.item(2);
      NodeList children = outputvaluesElement.getChildNodes();

      // get time
      Element timeElement = (Element) children.item(0);
      Text timeText = (Text) timeElement.getFirstChild();
      double time = Double.parseDouble(timeText.getData());
      String timeUnits = timeElement.getAttribute("units");

      // get systemstate element and its children
      Element systemstateElement = (Element) children.item(1);
      NodeList states = systemstateElement.getChildNodes();

      // get temperature and its units
      Element temperatureElement = (Element) states.item(0);
      String tempUnits = temperatureElement.getAttribute("units");
      Text temperatureText = (Text) temperatureElement.getFirstChild();
      double temp = Double.parseDouble(temperatureText.getData());
      Temperature T = new Temperature(temp, tempUnits);

      // get pressure and its units
      Element pressureElement = (Element) states.item(1);
      String presUnits = pressureElement.getAttribute("units");
      Text pressureText = (Text) pressureElement.getFirstChild();
      double pres = Double.parseDouble(pressureText.getData());
      Pressure P = new Pressure(pres, presUnits);

      // get species amounts (e.g. concentrations)
      ArrayList speciesIDs = new ArrayList();
      ArrayList amounts = new ArrayList();
      ArrayList fluxes = new ArrayList();
      String amountUnits = null;
      String fluxUnits = null;

      // loop thru all the species
      // begin at i=2, since T and P take already the first two position of states
      int nSpe = (states.getLength() - 2) / 2;
      int index = 0;
      LinkedHashMap inertGas = new LinkedHashMap();
      for (int i = 2; i < nSpe + 2; i++) {
        // get amount element and the units
        Element amountElement = (Element) states.item(i);
        amountUnits = amountElement.getAttribute("units");

        Element fluxElement = (Element) states.item(i + nSpe);
        fluxUnits = fluxElement.getAttribute("units");

        // get speciesid and store in an array list
        String thisSpeciesID = amountElement.getAttribute("speciesid");

        // get amount (e.g. concentraion) and store in an array list
        Text amountText = (Text) amountElement.getFirstChild();
        double thisAmount = Double.parseDouble(amountText.getData());
        if (thisAmount < 0) {
          double aTol = ReactionModelGenerator.getAtol();
          // if (Math.abs(thisAmount) < aTol) thisAmount = 0;
          // else throw new NegativeConcentrationException("Negative concentration in
          // reactorOutput.xml: " + thisSpeciesID);
          if (thisAmount < -100.0 * aTol)
            throw new NegativeConcentrationException(
                "Species "
                    + thisSpeciesID
                    + " has negative concentration: "
                    + String.valueOf(thisAmount));
        }

        // get amount (e.g. concentraion) and store in an array list
        Text fluxText = (Text) fluxElement.getFirstChild();
        double thisFlux = Double.parseDouble(fluxText.getData());

        if (thisSpeciesID.compareToIgnoreCase("N2") == 0
            || thisSpeciesID.compareToIgnoreCase("Ne") == 0
            || thisSpeciesID.compareToIgnoreCase("Ar") == 0) {
          inertGas.put(thisSpeciesID, new Double(thisAmount));
        } else {
          speciesIDs.add(index, thisSpeciesID);
          amounts.add(index, new Double(thisAmount));
          fluxes.add(index, new Double(thisFlux));
          index++;
        }
      }

      // print results for debugging purposes
      /**
       * System.out.println(returnmessage); System.out.println("Temp = " + temp + " " + tempUnits);
       * System.out.println("Pres = " + pres + " " + presUnits); for (int i = 0; i < amounts.size();
       * i++) { System.out.println(speciesIDs.get(i) + " " + amounts.get(i) + " " + amountUnits); }
       */
      ReactionTime rt = new ReactionTime(time, timeUnits);
      LinkedHashMap speStatus = generateSpeciesStatus(p_reactionModel, speciesIDs, amounts, fluxes);
      SystemSnapshot ss = new SystemSnapshot(rt, speStatus, T, P);
      ss.inertGas = inertGas;
      return ss;
    } catch (Exception e) {
      System.out.println("Error reading reactor model output: " + e.getMessage());
      System.exit(0);
      return null;
    }

    // #]
  }
 public void clearReactantTree() {
   reactantTree.clear();
 }
 public void removeReactantTree(HierarchyTree p_HierarchyTree) {
   reactantTree.remove(p_HierarchyTree);
 }
 public void addReactantTree(HierarchyTree p_HierarchyTree) {
   reactantTree.add(p_HierarchyTree);
 }
 public ListIterator getReactantTree() {
   ListIterator iter = reactantTree.listIterator();
   return iter;
 }
 // ## operation getReactantTreeNumber()
 public int getReactantTreeNumber() {
   // #[ operation getReactantTreeNumber()
   return reactantTree.size();
   // #]
 }