// ## 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 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 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;
}
// #]
}
// ## operation writeChemkinThermo(ReactionModel)
public static String writeChemkinThermo(ReactionModel p_reactionModel) {
// #[ operation writeChemkinThermo(ReactionModel)
/*
String thermoHeader = "! neon added by pey (20/6/04) - used thermo for Ar\n";
thermoHeader += "Ne 120186Ne 1 G 0300.00 5000.00 1000.00 1\n";
thermoHeader += " 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2\n";
thermoHeader += "-0.07453750E+04 0.04366001E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3\n";
thermoHeader += " 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366001E+02 4\n";
thermoHeader += "N2 121286N 2 G 0300.00 5000.00 1000.00 1\n";
thermoHeader += " 0.02926640e+02 0.01487977e-01-0.05684761e-05 0.01009704e-08-0.06753351e-13 2\n";
thermoHeader += "-0.09227977e+04 0.05980528e+02 0.03298677e+02 0.01408240e-01-0.03963222e-04 3\n";
thermoHeader += " 0.05641515e-07-0.02444855e-10-0.01020900e+05 0.03950372e+02 4\n";
thermoHeader += "Ar 120186Ar 1 G 0300.00 5000.00 1000.00 1\n";
thermoHeader += " 0.02500000e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 2\n";
thermoHeader += "-0.07453750e+04 0.04366001e+02 0.02500000e+02 0.00000000e+00 0.00000000e+00 3\n";
thermoHeader += " 0.00000000e+00 0.00000000e+00-0.07453750e+04 0.04366001e+02 4\n";
*/
// #]
String thermoHeader =
"! The first four sets of polynomial coefficients (Ar, N2, Ne, He) are from \n";
thermoHeader +=
"! THIRD MILLENIUM IDEAL GAS AND CONDENSED PHASE THERMOCHEMICAL DATABASE FOR \n";
thermoHeader +=
"! COMBUSTION WITH UPDATES FROM ACTIVE THERMOCHENICAL TABLES \n";
thermoHeader +=
"! Authors: Alexander Burcat and Branko Ruscic \n";
thermoHeader +=
"! \n";
thermoHeader +=
"! The rest of the species are estimated by RMG (http://rmg.mit.edu/) \n";
// thermoHeader += "! Ar HF298=0. REF=C.E. Moore 'Atomic Energy Levels' NSRDS-NBS 35 (1971)
// p.211 \n";
// thermoHeader += "! NASA Glen (former Lewis) Research Center (1988)
// \n";
thermoHeader +=
"Ar L 6/88Ar 1 G 200.000 6000.000 1000. 1\n";
thermoHeader +=
" 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2\n";
thermoHeader +=
"-0.74537500E+03 0.43796749E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3\n";
thermoHeader +=
" 0.00000000E+00 0.00000000E+00-0.74537500E+03 0.43796749E+01 4\n";
// thermoHeader += "! N2 HF298= 0.0 KJ REF=TSIV Max Lst Sq Error Cp @ 6000 K 0.29%
// \n";
thermoHeader +=
"N2 G 8/02N 2 G 200.000 6000.000 1000. 1\n";
thermoHeader +=
" 2.95257637E+00 1.39690040E-03-4.92631603E-07 7.86010195E-11-4.60755204E-15 2\n";
thermoHeader +=
"-9.23948688E+02 5.87188762E+00 3.53100528E+00-1.23660988E-04-5.02999433E-07 3\n";
thermoHeader +=
" 2.43530612E-09-1.40881235E-12-1.04697628E+03 2.96747038E+00 4\n";
// thermoHeader += "!Ne HF298= 0.0 KJ REF=McBride, Heimel, Ehlers & Gordon
// \n";
// thermoHeader += "! 'Thermodynamic Properties to 6000 K...' NASA SP-3001
// (1963) \n";
thermoHeader +=
"Ne L10/90Ne 1 G 200.0 6000.00 1000.0 1\n";
thermoHeader +=
" 0.25000000E 01 0.00000000E 00 0.00000000E 00 0.00000000E 00 0.00000000E 00 2\n";
thermoHeader +=
"-0.74537500E 03 0.33553227E 01 0.25000000E 01 0.00000000E 00 0.00000000E 00 3\n";
thermoHeader +=
" 0.00000000E 00 0.00000000E 00-0.74537498E 03 0.33553227E 01 4\n";
// thermoHeader += "7440-59-7
// \n";
// thermoHeader += "He HF298=0.0 KJ REF=McBride, Heimel, Ehlers & Gordon "Thermodynamic
// Properties\n";
// thermoHeader += "to 6000K ..." NASA SP-3001 1963.
// \n";
thermoHeader +=
"He REF ELEMENT L10/90HE 1. 0. 0. 0.G 200.000 6000.000 B 4.00260 1\n";
thermoHeader +=
" 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2\n";
thermoHeader +=
"-7.45375000E+02 9.28723974E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3\n";
thermoHeader +=
" 0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28723974E-01 0.00000000E+00 4\n\n";
StringBuilder result = new StringBuilder();
result.append("THERMO ALL\n");
result.append(" 300.000 1000.000 5000.000\n");
result.append(thermoHeader);
CoreEdgeReactionModel cerm = (CoreEdgeReactionModel) p_reactionModel;
for (Iterator iter = cerm.getSpecies(); iter.hasNext(); ) {
Species spe = (Species) iter.next();
if (spe.getNasaThermoSource() != null) {
result.append("!" + spe.getNasaThermoSource() + "\n");
}
result.append(spe.getNasaThermoData() + "\n");
}
result.append("END\n");
// Added by Amrit for Richard's liquid phase chemkin code 05/21/2009
result.append("\n");
return result.toString();
// #]
}
public static void main(String[] args) {
// Initialize the logger (saves to RMG.log file).
Logger.initialize();
initializeSystemProperties();
try {
ChemGraph.readForbiddenStructure();
} catch (IOException e1) {
System.err.println("PopulateReactions cannot locate forbiddenStructures.txt file");
e1.printStackTrace();
}
ArrheniusKinetics.setAUnits("moles");
ArrheniusKinetics.setEaUnits("kcal/mol");
// Creating a new ReactionModelGenerator so I can set the variable temp4BestKinetics
// and call the new readAndMakePTL and readAndMakePRL methods
ReactionModelGenerator rmg = new ReactionModelGenerator();
rmg.setSpeciesSeed(new LinkedHashSet());
// Set Global.lowTemp and Global.highTemp
// The values of the low/highTemp are not used in the function
// (to the best of my knowledge).
// They are necessary for the instances of additionalKinetics,
// e.g. H2C*-CH2-CH2-CH3 -> H3C-CH2-*CH-CH3
/*
* 7Apr2010: The input file will now ask the user for a TemperatureModel and PressureModel (same as the RMG
* module). The Global .lowTemperature and .highTemperature will automatically be determined
*/
// Global.lowTemperature = new Temperature(300,"K");
// Global.highTemperature = new Temperature(1500,"K");
// Define variable 'speciesSet' to store the species contained in the input file
LinkedHashSet speciesSet = new LinkedHashSet();
// Define variable 'reactions' to store all possible rxns between the species in speciesSet
LinkedHashSet reactions = new LinkedHashSet();
// Define two string variables 'listOfReactions' and 'listOfSpecies'
// These strings will hold the list of rxns (including the structure,
// modified Arrhenius parameters, and source/comments) and the list of
// species (including the chemkin name and graph), respectively
String listOfReactions =
"Arrhenius 'A' parameter has units of: "
+ ArrheniusEPKinetics.getAUnits()
+ ",cm3,s\n"
+ "Arrhenius 'n' parameter is unitless and assumes Tref = 1K\n"
+ "Arrhenius 'E' parameter has units of: "
+ ArrheniusEPKinetics.getEaUnits()
+ "\n\n";
String listOfSpecies = "";
// Open and read the input file
try {
FileReader fr_input = new FileReader(args[0]);
BufferedReader br_input = new BufferedReader(fr_input);
// Read in the Database field
String line = ChemParser.readMeaningfulLine(br_input, true);
if (line.toLowerCase().startsWith("database")) {
RMG.extractAndSetDatabasePath(line);
} else {
System.err.println("PopulateReactions: Could not" + " locate the Database field");
System.exit(0);
}
// Read in the first line of the input file
// This line should hold the temperature of the system, e.g.
// Temperature: 500 (K)
line = ChemParser.readMeaningfulLine(br_input, true);
/*
* Read max atom types (if they exist)
*/
line = rmg.readMaxAtomTypes(line, br_input);
/*
* Read primary thermo libraries (if they exist)
*/
if (line.toLowerCase().startsWith("primarythermolibrary")) {
rmg.readAndMakePTL(br_input);
} else {
System.err.println(
"PopulateReactions: Could not locate the PrimaryThermoLibrary field.\n"
+ "Line read was: "
+ line);
System.exit(0);
}
line = ChemParser.readMeaningfulLine(br_input, true);
// Read primary transport library
if (line.toLowerCase().startsWith("primarytransportlibrary"))
rmg.readAndMakePTransL(br_input);
else {
System.err.println(
"PopulateReactions: Could not locate the PrimaryTransportLibrary field.\n"
+ "Line read was: "
+ line);
System.exit(0);
}
/*
* Read the temperature model (must be of length one)
*/
line = ChemParser.readMeaningfulLine(br_input, true);
rmg.createTModel(line);
if (rmg.getTempList().size() > 1) {
System.out.println("Please list only one temperature in the TemperatureModel field.");
System.exit(0);
}
// Set the user's input temperature
LinkedList tempList = rmg.getTempList();
systemTemp = ((ConstantTM) tempList.get(0)).getTemperature();
rmg.setTemp4BestKinetics(systemTemp);
/*
* Read the pressure model (must be of length 1)
*/
line = ChemParser.readMeaningfulLine(br_input, true);
rmg.createPModel(line);
if (rmg.getPressList().size() > 1) {
System.out.println("Please list only one pressure in the PressureModel field.");
System.exit(0);
}
/*
* Read the solvation field (if present)
*/
line = ChemParser.readMeaningfulLine(br_input, true);
StringTokenizer st = new StringTokenizer(line);
// The first line should start with "Solvation", otherwise do nothing and display a message to
// the user
if (st.nextToken().startsWith("Solvation")) {
line = st.nextToken().toLowerCase();
// The options for the "Solvation" field are "on" or "off" (as of 18May2009), otherwise do
// nothing and
// display a message to the user
// Note: I use "Species.useInChI" because the "Species.useSolvation" updates were not yet
// committed.
if (line.equals("on")) {
Species.useSolvation = true;
// rmg.setUseDiffusion(true);
listOfReactions += "Solution-phase chemistry!\n\n";
} else if (line.equals("off")) {
Species.useSolvation = false;
// rmg.setUseDiffusion(false);
listOfReactions += "Gas-phase chemistry.\n\n";
} else {
System.out.println(
"Error in reading input.txt file:\nThe field 'Solvation' has the options 'on' or 'off'."
+ "\nPopulateReactions does not recognize: "
+ line);
return;
}
line = ChemParser.readMeaningfulLine(br_input, true);
}
/*
* Read in the species (name, concentration, adjacency list)
*/
if (line.toLowerCase().startsWith("speciesstatus")) {
LinkedHashMap lhm = new LinkedHashMap();
lhm = rmg.populateInitialStatusListWithReactiveSpecies(br_input);
speciesSet.addAll(lhm.values());
}
/*
* Read in the inert gas (name, concentration)
*/
line = ChemParser.readMeaningfulLine(br_input, true);
if (line.toLowerCase().startsWith("bathgas")) {
rmg.populateInitialStatusListWithInertSpecies(br_input);
}
/*
* Read in the p-dep options
*/
line = ChemParser.readMeaningfulLine(br_input, true);
if (line.toLowerCase().startsWith("spectroscopicdata")) {
rmg.setSpectroscopicDataMode(line);
line = ChemParser.readMeaningfulLine(br_input, true);
line = rmg.setPressureDependenceOptions(line, br_input);
}
/*
* Read primary kinetic libraries (if they exist)
*/
if (line.toLowerCase().startsWith("primarykineticlibrary")) {
rmg.readAndMakePKL(br_input);
} else {
System.err.println(
"PopulateReactions: Could not locate the PrimaryKineticLibrary field."
+ "Line read was: "
+ line);
System.exit(0);
}
line = ChemParser.readMeaningfulLine(br_input, true);
if (line.toLowerCase().startsWith("reactionlibrary")) {
rmg.readAndMakeReactionLibrary(br_input);
} else {
System.err.println(
"PopulateReactions: Could not locate the ReactionLibrary field."
+ "Line read was: "
+ line);
System.exit(0);
}
/*
* Read in verbosity field (if it exists)
*/
line = ChemParser.readMeaningfulLine(br_input, true);
if (line != null && line.toLowerCase().startsWith("verbose")) {
StringTokenizer st2 = new StringTokenizer(line);
String tempString = st2.nextToken();
tempString = st2.nextToken();
tempString = tempString.toLowerCase();
if (tempString.equals("on") || tempString.equals("true") || tempString.equals("yes"))
ArrheniusKinetics.setVerbose(true);
}
TemplateReactionGenerator rtLibrary = new TemplateReactionGenerator();
// / THE SERVERY BIT
ServerSocket Server = new ServerSocket(5000);
Logger.info("TCPServer Waiting for client on port 5000");
Logger.info("Switching to quiet mode - only WARNINGS and above will be logged...");
Logger.setConsoleLevel(jing.rxnSys.Logger.WARNING);
Logger.setFileLevel(jing.rxnSys.Logger.WARNING);
while (true) {
Socket connected = Server.accept();
Logger.warning(
" THE CLIENT"
+ " "
+ connected.getInetAddress()
+ ":"
+ connected.getPort()
+ " IS CONNECTED ");
BufferedReader inFromClient =
new BufferedReader(new InputStreamReader(connected.getInputStream()));
inFromClient.mark(4096); // so you can reset up to 4096 characters back.
PrintWriter outToClient = new PrintWriter(connected.getOutputStream(), true);
try {
listOfReactions =
"Arrhenius 'A' parameter has units of: "
+ ArrheniusEPKinetics.getAUnits()
+ ",cm3,s\n"
+ "Arrhenius 'n' parameter is unitless and assumes Tref = 1K\n"
+ "Arrhenius 'E' parameter has units of: "
+ ArrheniusEPKinetics.getEaUnits()
+ "\n\n";
listOfSpecies = "";
// clear old things
speciesSet.clear();
reactions.clear();
/*
* Read in the species (name, concentration, adjacency list)
*/
LinkedHashMap lhm = new LinkedHashMap();
lhm = rmg.populateInitialStatusListWithReactiveSpecies(inFromClient);
speciesSet.addAll(lhm.values());
// Check Reaction Library
ReactionLibrary RL = rmg.getReactionLibrary();
LibraryReactionGenerator lrg1 = new LibraryReactionGenerator(RL);
reactions = lrg1.react(speciesSet);
if (RL != null) {
System.out.println("Checking Reaction Library " + RL.getName() + " for reactions.");
Iterator ReactionIter = reactions.iterator();
while (ReactionIter.hasNext()) {
Reaction current_reaction = (Reaction) ReactionIter.next();
System.out.println("Library Reaction: " + current_reaction.toString());
}
}
// Add all reactions found from RMG template reaction generator
reactions.addAll(rtLibrary.react(speciesSet));
System.out.println("FINISHED generating template reactions");
if (!(rmg.getReactionModelEnlarger() instanceof RateBasedRME)) {
// NOT an instance of RateBasedRME therefore assume RateBasedPDepRME and we're doing
// pressure
// dependence
CoreEdgeReactionModel cerm = new CoreEdgeReactionModel(speciesSet, reactions);
rmg.setReactionModel(cerm);
rmg.setReactionGenerator(rtLibrary);
ReactionSystem rs =
new ReactionSystem(
(TemperatureModel) rmg.getTempList().get(0),
(PressureModel) rmg.getPressList().get(0),
rmg.getReactionModelEnlarger(),
new FinishController(),
null,
rmg.getPrimaryKineticLibrary(),
rmg.getReactionGenerator(),
speciesSet,
(InitialStatus) rmg.getInitialStatusList().get(0),
rmg.getReactionModel(),
rmg.getLibraryReactionGenerator(),
0,
"GasPhase");
PDepNetwork.reactionModel = rmg.getReactionModel();
PDepNetwork.reactionSystem = rs;
// If the reaction structure is A + B = C + D, we are not concerned w/pdep
Iterator iter = reactions.iterator();
LinkedHashSet nonPdepReactions = new LinkedHashSet();
while (iter.hasNext()) {
Reaction r = (Reaction) iter.next();
if (FastMasterEqn.isReactionPressureDependent(r)) {
cerm.categorizeReaction(r.getStructure());
PDepNetwork.addReactionToNetworks(r);
} else {
nonPdepReactions.add(r);
}
}
// Run fame calculation
PDepKineticsEstimator pDepKineticsEstimator =
((RateBasedPDepRME) rmg.getReactionModelEnlarger()).getPDepKineticsEstimator();
BathGas bathGas = new BathGas(rs);
for (int numNetworks = 0;
numNetworks < PDepNetwork.getNetworks().size();
++numNetworks) {
LinkedHashSet allSpeciesInNetwork = new LinkedHashSet();
PDepNetwork pdepnetwork = PDepNetwork.getNetworks().get(numNetworks);
LinkedList isomers = pdepnetwork.getIsomers();
for (int numIsomers = 0; numIsomers < isomers.size(); ++numIsomers) {
PDepIsomer currentIsomer = (PDepIsomer) isomers.get(numIsomers);
if (currentIsomer.getNumSpecies() == 2)
pdepnetwork.makeIsomerIncluded(currentIsomer);
}
pDepKineticsEstimator.runPDepCalculation(pdepnetwork, rs, cerm);
if (pdepnetwork.getNetReactions().size() > 0) {
String formatSpeciesName = "%1$-16s\t";
listOfReactions +=
"!PDepNetwork\n"
+ "!\tdeltaEdown = "
+ bathGas.getDeltaEdown().getAlpha()
+ "(T / "
+ bathGas.getDeltaEdown().getT0()
+ ")^"
+ bathGas.getDeltaEdown().getN()
+ " kJ/mol\n"
+ "!\tbathgas MW = "
+ bathGas.getMolecularWeight()
+ " amu\n"
+ "!\tbathgas LJ sigma = "
+ bathGas.getLJSigma()
+ " meters\n"
+ "!\tbathgas LJ epsilon = "
+ bathGas.getLJEpsilon()
+ " Joules\n"
+ "!Here are the species and their thermochemistry:\n";
LinkedList<PDepIsomer> allpdepisomers = pdepnetwork.getIsomers();
for (int numIsomers = 0; numIsomers < allpdepisomers.size(); ++numIsomers) {
LinkedList species = allpdepisomers.get(numIsomers).getSpeciesList();
for (int numSpecies = 0; numSpecies < species.size(); ++numSpecies) {
Species currentSpec = (Species) species.get(numSpecies);
if (!allSpeciesInNetwork.contains(currentSpec)) {
listOfReactions +=
"!\t"
+ String.format(formatSpeciesName, currentSpec.getFullName())
+ currentSpec.getThermoData().toString()
+ currentSpec.getThermoData().getSource()
+ "\n";
allSpeciesInNetwork.add(currentSpec);
}
}
speciesSet.addAll(species);
}
String formatRxnName = "%1$-32s\t";
listOfReactions +=
"!Here are the path reactions and their high-P limit kinetics:\n";
LinkedList<PDepReaction> pathRxns = pdepnetwork.getPathReactions();
for (int numPathRxns = 0; numPathRxns < pathRxns.size(); numPathRxns++) {
Kinetics[] currentKinetics = pathRxns.get(numPathRxns).getKinetics();
for (int numKinetics = 0; numKinetics < currentKinetics.length; ++numKinetics) {
listOfReactions +=
"!\t"
+ String.format(
formatRxnName,
pathRxns.get(numPathRxns).getStructure().toRestartString(true))
+ currentKinetics[numKinetics].toChemkinString(
pathRxns
.get(numPathRxns)
.calculateHrxn(new Temperature(298.0, "K")),
new Temperature(298.0, "K"),
false)
+ "\n";
}
}
listOfReactions += "\n";
LinkedList<PDepReaction> indivPDepRxns = pdepnetwork.getNetReactions();
for (int numPDepRxns = 0; numPDepRxns < indivPDepRxns.size(); numPDepRxns++) {
listOfReactions += indivPDepRxns.get(numPDepRxns).toRestartString(systemTemp);
}
LinkedList<PDepReaction> nonIncludedRxns = pdepnetwork.getNonincludedReactions();
for (int numNonRxns = 0; numNonRxns < nonIncludedRxns.size(); ++numNonRxns) {
listOfReactions += nonIncludedRxns.get(numNonRxns).toRestartString(systemTemp);
}
}
}
reactions = nonPdepReactions;
}
// Some of the reactions may be duplicates of one another
// (e.g. H+CH4=CH3+H2 as a forward reaction and reverse reaction)
// Create new LinkedHashSet which will store the non-duplicate rxns
LinkedHashSet nonDuplicateRxns = new LinkedHashSet();
int Counter = 0;
Iterator iter_rxns = reactions.iterator();
while (iter_rxns.hasNext()) {
++Counter;
Reaction r = (Reaction) iter_rxns.next();
// The first reaction is not a duplicate of any previous reaction
if (Counter == 1) {
nonDuplicateRxns.add(r);
listOfReactions += writeOutputString(r, rtLibrary);
speciesSet.addAll(r.getProductList());
}
// Check whether the current reaction (or its reverse) has the same structure
// of any reactions already reported in the output
else {
Iterator iterOverNonDup = nonDuplicateRxns.iterator();
boolean dupRxn = false;
while (iterOverNonDup.hasNext()) {
Reaction temp_Reaction = (Reaction) iterOverNonDup.next();
if (r.getStructure() == temp_Reaction.getStructure()) {
dupRxn = true;
break;
} else if (r.hasReverseReaction()) {
if (r.getReverseReaction().getStructure() == temp_Reaction.getStructure()) {
dupRxn = true;
break;
}
}
}
if (!dupRxn) {
nonDuplicateRxns.add(r);
// If Reaction is Not a Library Reaction
listOfReactions += writeOutputString(r, rtLibrary);
speciesSet.addAll(r.getProductList());
}
}
}
Iterator iter_species = speciesSet.iterator();
// Define dummy integer 'i' so our getChemGraph().toString()
// call only returns the graph
int i = 0;
while (iter_species.hasNext()) {
Species species = (Species) iter_species.next();
listOfSpecies +=
species.getFullName() + "\n" + species.getChemGraph().toStringWithoutH(i) + "\n";
}
// Write the output files
try {
File rxns = new File("PopRxnsOutput_rxns.txt");
FileWriter fw_rxns = new FileWriter(rxns);
fw_rxns.write(listOfReactions);
fw_rxns.close();
File spcs = new File("PopRxnsOutput_spcs.txt");
FileWriter fw_spcs = new FileWriter(spcs);
fw_spcs.write(listOfSpecies);
fw_spcs.close();
} catch (IOException e) {
System.err.println("Could not write PopRxnsOutput*.txt files");
}
// Display to the user that the program was successful and also
// inform them where the results may be located
System.out.println(
"Reaction population complete. "
+ "Results are stored in PopRxnsOutput_rxns.txt and PopRxnsOutput_spcs.txt");
// send output to client
System.out.println("SENDING RESPONSE TO CLIENT");
outToClient.println(listOfSpecies);
outToClient.println(listOfReactions);
} catch (Throwable t) {
Logger.error("Error in PopulateReactionsServer");
try {
inFromClient.reset();
Logger.error("Input:");
while (inFromClient.ready()) {
Logger.error(inFromClient.readLine());
}
} catch (IOException e) {
Logger.error("Couldn't read input stream");
}
Logger.logStackTrace(t);
outToClient.println("Error in PopulateReactionsServer");
t.printStackTrace(outToClient);
}
connected.close();
System.out.println("SOCKET CLOSED");
}
} catch (FileNotFoundException e) {
System.err.println("File was not found!\n");
} catch (IOException e) {
System.err.println(
"IOException: Something maybe wrong with ChemParser.readChemGraph.\n" + e.toString());
}
}