// ## operation writeChemkinSpecies(ReactionModel,SystemSnapshot) public static String writeChemkinSpecies( ReactionModel p_reactionModel, SystemSnapshot p_beginStatus) { // #[ operation writeChemkinSpecies(ReactionModel,SystemSnapshot) StringBuilder result = new StringBuilder(); result.append("SPECIES\n"); CoreEdgeReactionModel cerm = (CoreEdgeReactionModel) p_reactionModel; // write inert gas for (Iterator iter = p_beginStatus.getInertGas(); iter.hasNext(); ) { String name = (String) iter.next(); result.append('\t' + name + '\n'); } // write species for (Iterator iter = cerm.getSpecies(); iter.hasNext(); ) { Species spe = (Species) iter.next(); result.append('\t' + spe.getChemkinName() + '\n'); } result.append("END\n"); return result.toString(); // #] }
// ## operation writeReactorInputFile(ReactionModel,ReactionTime,ReactionTime,SystemSnapshot) public boolean writeReactorInputFile( ReactionModel p_reactionModel, ReactionTime p_beginTime, ReactionTime p_endTime, SystemSnapshot p_beginStatus) { // #[ operation writeReactorInputFile(ReactionModel,ReactionTime,ReactionTime,SystemSnapshot) // construct "input" string String input = "<?xml version=\"1.0\" standalone=\"no\"?>" + "\n"; String dir = System.getProperty("RMG.workingDirectory"); if (!dir.endsWith("/")) dir += "/"; String dtd = dir + "software/reactorModel/documentTypeDefinitions/reactorInput.dtd"; input += "<!DOCTYPE reactorinput SYSTEM \"" + dtd + "\">" + "\n"; input += "<reactorinput>" + "\n"; input += "<header>" + "\n"; input += "<title>Reactor Input File</title>" + "\n"; input += "<description>RMG-generated file used to call an external reactor model</description>" + "\n"; input += "</header>" + "\n"; input += "<inputvalues>" + "\n"; input += "<integrationparameters>" + "\n"; input += "<reactortype>" + reactorType + "</reactortype>" + "\n"; input += "<starttime units=\"" + p_beginTime.getUnit() + "\">" + MathTool.formatDouble(p_beginTime.getTime(), 15, 6) + "</starttime>" + "\n"; input += "<endtime units=\"" + p_endTime.getUnit() + "\">" + MathTool.formatDouble(p_endTime.getTime(), 15, 6) + "</endtime>" + "\n"; // input += "<starttime units=\"" + p_beginTime.unit + "\">" + // MathTool.formatDouble(p_beginTime.time,15,6) + "</starttime>" + "\n"; // input += "<endtime units=\"" + p_endTime.unit + "\">" + // MathTool.formatDouble(p_endTime.time,15,6) + "</endtime>" + "\n"; input += "<rtol>" + rtol + "</rtol>" + "\n"; input += "<atol>" + atol + "</atol>" + "\n"; input += "</integrationparameters>" + "\n"; input += "<chemistry>" + "\n"; input += "</chemistry>" + "\n"; input += "<systemstate>" + "\n"; input += "<temperature units=\"K\">" + MathTool.formatDouble(p_beginStatus.getTemperature().getK(), 15, 6) + "</temperature>" + "\n"; input += "<pressure units=\"Pa\">" + MathTool.formatDouble(p_beginStatus.getPressure().getPa(), 15, 6) + "</pressure>" + "\n"; for (Iterator iter = p_beginStatus.getSpeciesStatus(); iter.hasNext(); ) { SpeciesStatus spcStatus = (SpeciesStatus) iter.next(); Species thisSpecies = spcStatus.getSpecies(); CoreEdgeReactionModel cerm = (CoreEdgeReactionModel) p_reactionModel; if (cerm.containsAsReactedSpecies(thisSpecies)) { String spcChemkinName = thisSpecies.getChemkinName(); double concentration = spcStatus.getConcentration(); input += "<amount units=\"molPerCm3\" speciesid=\"" + spcChemkinName + "\">" + concentration + "</amount>" + "\n"; } } for (Iterator iter = p_beginStatus.getInertGas(); iter.hasNext(); ) { String name = (String) iter.next(); double conc = p_beginStatus.getInertGas(name); if (conc != 0.0) input += "<amount units=\"molPerCm3\" speciesid=\"" + name + "\">" + conc + "</amount>" + "\n"; } input += "</systemstate>" + "\n"; input += "</inputvalues>" + "\n"; input += "</reactorinput>" + "\n"; // write "input" string to file try { String file = "chemkin/reactorInput.xml"; FileWriter fw = new FileWriter(file); fw.write(input); fw.close(); return true; } catch (Exception e) { System.out.println("Error in writing reactorInput.xml!"); System.out.println(e.getMessage()); return false; } // #] }