// ## 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; // #] }
// ## 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; } // #] }