public static TemplateReaction makeTemplateReaction(
Structure p_structureSp,
Kinetics[] p_kinetics,
ReactionTemplate p_template,
Structure p_structure) {
double PT = System.currentTimeMillis();
// Look for pre-existing reaction in Template's reactionDictionaryByStructure.
TemplateReaction reaction = p_template.getReactionFromStructure(p_structureSp);
Global.getReacFromStruc =
Global.getReacFromStruc + (System.currentTimeMillis() - PT) / 1000 / 60;
if (reaction == null) {
// Create a new reaction.
reaction = new TemplateReaction(p_structureSp, p_kinetics, p_template);
if (reaction.isBackward()) {
Logger.info(
"Created new reverse " + p_template.getName() + " reaction: " + reaction.toString());
TemplateReaction reverse =
reaction.generateReverseForBackwardReaction(p_structure, p_structureSp);
if (reverse == null) return null;
reaction.setReverseReaction(reverse);
} else {
Logger.info(
"Created new forwards " + p_template.getName() + " reaction: " + reaction.toString());
ReactionTemplate fRT = reaction.getReactionTemplate();
ReactionTemplate rRT = null;
if (fRT.isNeutral()) rRT = fRT;
else rRT = fRT.getReverseReactionTemplate();
if (rRT != null) {
TemplateReaction reverse =
new TemplateReaction(p_structureSp.generateReverseStructure(), p_kinetics, rRT);
reaction.setReverseReaction(reverse);
reverse.setReverseReaction(reaction);
rRT.addReaction(reverse);
}
}
if (!reaction.repOk()) {
throw new InvalidTemplateReactionException();
}
p_template.addReaction(reaction);
}
Global.makeTR += (System.currentTimeMillis() - PT) / 1000 / 60;
if (!reaction.repOk()) {
throw new InvalidTemplateReactionException();
}
return reaction;
}
// ## operation generateReverseForBackwardReaction()
private TemplateReaction generateReverseForBackwardReaction(Structure fs, Structure fsSp) {
// #[ operation generateReverseForBackwardReaction()
// we need to only generate reverse reaction for backward reaction, so that we wont be stuck
// into a self loop.
if (!this.isBackward()) {
return null;
}
ReactionTemplate fRT = getReactionTemplate();
ReactionTemplate rRT = null;
if (fRT.isForward()) {
return null;
} else if (fRT.isNeutral()) {
rRT = fRT;
} else if (fRT.isBackward()) {
rRT = fRT.getReverseReactionTemplate();
} else {
throw new InvalidReactionTemplateDirectionException(); // Structure fs = getStructure();
}
LinkedList freactant = fs.getReactantList();
LinkedList fproduct = fs.getProductList();
Structure rs = new Structure(fproduct, freactant, -1 * this.getDirection());
Structure rsSp = new Structure(fsSp.products, fsSp.reactants, -1 * this.getDirection());
// If it's in the reverse ReactionTemplate.reactionDictionaryByStructure then just return that
// one.
TemplateReaction rr = rRT.getReactionFromStructure(rsSp);
if (rr != null) {
rr.setReverseReaction(this);
return rr;
}
int rNum = fproduct.size();
Kinetics[] k = rRT.findReverseRateConstant(rs);
// If that didnt work, what to do....
if (k == null && rRT.name.equals("R_Recombination")) {
ChemGraph cg = ((ChemGraph) fproduct.get(0));
Graph g = cg.getGraph();
Node n = (Node) g.getCentralNodeAt(2);
if (n == null) {
cg = ((ChemGraph) fproduct.get(1));
g = cg.getGraph();
n = (Node) g.getCentralNodeAt(2);
}
g.clearCentralNode();
g.setCentralNode(1, n);
k = rRT.findRateConstant(rs);
} else if (k == null && rRT.name.equals("H_Abstraction")) {
ChemGraph cg1 = ((ChemGraph) fproduct.get(0));
Graph g1 = cg1.getGraph();
Node n3 = (Node) g1.getCentralNodeAt(3);
if (n3 == null) {
cg1 = ((ChemGraph) fproduct.get(1));
g1 = cg1.getGraph();
n3 = (Node) g1.getCentralNodeAt(3);
Node n2 = (Node) g1.getCentralNodeAt(2);
g1.clearCentralNode();
g1.setCentralNode(1, n3);
g1.setCentralNode(2, n2);
ChemGraph cg2 = ((ChemGraph) fproduct.get(0));
Graph g2 = cg2.getGraph();
Node n1 = (Node) g2.getCentralNodeAt(1);
g2.clearCentralNode();
g2.setCentralNode(3, n1);
} else {
Node n2 = (Node) g1.getCentralNodeAt(2);
g1.clearCentralNode();
g1.setCentralNode(1, n3);
g1.setCentralNode(2, n2);
ChemGraph cg2 = ((ChemGraph) fproduct.get(1));
Graph g2 = cg2.getGraph();
Node n1 = (Node) g2.getCentralNodeAt(1);
g2.clearCentralNode();
g2.setCentralNode(3, n1);
}
k = rRT.findRateConstant(rs);
}
/*
* Added by MRH on 27-Aug-2009 This hard-coding is necessary for rxn family templates that are labeled
* "thermo_consistence". After the chemgraphs are mutated, the central nodes for the products are not correct
* (see example below). These hard-coded portions are necessary for RMG to find Kinetics for the structure.
* Example: CH4 + H CH4 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} H 1
* *3 H 1 After RMG has "reactChemGraph" and "mutate" the chemgraphs of the reactants, the products would look
* as such: prod1 1 *1 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 H 0 {1,S} 4 H 0 {1,S} prod2 1 *3 H 0 {2,S} 2 *2 H 0
* {1,S} Assuming the reaction as written (CH4+H=CH3+H2) is endothermic at 298K, RMG will label this structure
* as direction=-1 (backward). When attempting to find Kinetics for the backward reaction, RMG will try to match
* the prod1 graph against the generic graphs X_H and Y_rad_birad. It cannot match Y_rad_birad (because there is
* no *3 node) and it cannot match X_H (because there is no *2 node). Thus, a "null" Kinetics will be returned
* from the findReverseRateConstant call. We then relabel the central nodes on prod1 and prod2 and attempt to
* get Kinetics for this structure. I am adding the following bit of code to work with the new reaction family
* Aaron Vandeputte is adding to RMG: "".
*/
else if (k == null && rRT.name.equals("intra_substitutionS_isomerization")) {
ChemGraph cg1 = ((ChemGraph) fproduct.get(0));
Graph g1 = cg1.getGraph();
Node n1 = (Node) g1.getCentralNodeAt(1);
Node n2 = (Node) g1.getCentralNodeAt(2);
Node n3 = (Node) g1.getCentralNodeAt(3);
Node n4 = (Node) g1.getCentralNodeAt(4);
Node n5 = (Node) g1.getCentralNodeAt(5);
Node n6 = (Node) g1.getCentralNodeAt(6);
Node n7 = (Node) g1.getCentralNodeAt(7);
g1.clearCentralNode();
g1.setCentralNode(1, n1);
g1.setCentralNode(2, n3);
g1.setCentralNode(3, n2);
if (n7 != null) {
g1.setCentralNode(7, n4);
g1.setCentralNode(6, n5);
g1.setCentralNode(5, n6);
g1.setCentralNode(4, n7);
} else if (n6 != null) {
g1.setCentralNode(6, n4);
g1.setCentralNode(5, n5);
g1.setCentralNode(4, n6);
} else if (n5 != null) {
g1.setCentralNode(5, n4);
g1.setCentralNode(4, n5);
} else if (n4 != null) g1.setCentralNode(4, n4);
k = rRT.findRateConstant(rs);
}
// Adding another elseif statement for Aaron Vandeputte rxn family
// RMG expects to find *1 and *2 in the same ChemGraph (for this rxn family)
// but will instead find *1 and *3 in the same ChemGraph (if we've reached this far)
// Need to switch *2 and *3
else if (k == null && (rRT.name.equals("substitutionS") || rRT.name.equals("Substitution_O"))) {
ChemGraph cg1 = ((ChemGraph) fproduct.get(0));
ChemGraph cg2 = ((ChemGraph) fproduct.get(1));
Graph g1 = cg1.getGraph();
Graph g2 = cg2.getGraph();
Node n3 = (Node) g1.getCentralNodeAt(3);
if (n3 == null) {
// Switch the identities of cg1/g1 and cg2/g2
cg1 = ((ChemGraph) fproduct.get(1));
g1 = cg1.getGraph();
cg2 = ((ChemGraph) fproduct.get(0));
g2 = cg2.getGraph();
n3 = (Node) g1.getCentralNodeAt(3);
}
Node n1 = (Node) g1.getCentralNodeAt(1);
g1.clearCentralNode();
g1.setCentralNode(2, n3);
g1.setCentralNode(1, n1);
Node n2 = (Node) g2.getCentralNodeAt(2);
g2.clearCentralNode();
g2.setCentralNode(3, n2);
k = rRT.findRateConstant(rs);
} else if (k == null && rRT.name.equals("intra_H_migration")) {
ChemGraph cg = ((ChemGraph) fproduct.get(0));
Graph g = cg.getGraph();
// Current max is 8 identified nodes
Node n1 = (Node) g.getCentralNodeAt(1);
Node n2 = (Node) g.getCentralNodeAt(2);
Node n3 = (Node) g.getCentralNodeAt(3);
Node n4 = (Node) g.getCentralNodeAt(4);
Node n5 = (Node) g.getCentralNodeAt(5);
Node n6 = (Node) g.getCentralNodeAt(6);
Node n7 = (Node) g.getCentralNodeAt(7);
Node n8 = (Node) g.getCentralNodeAt(8);
g.clearCentralNode();
// Swap the locations of the central nodes 1 and 2
g.setCentralNode(1, n2);
g.setCentralNode(2, n1);
// Retain the location of the central node at 3
g.setCentralNode(3, n3);
if (n8 != null) {
g.setCentralNode(4, n5);
g.setCentralNode(5, n4);
g.setCentralNode(6, n8);
g.setCentralNode(7, n7);
g.setCentralNode(8, n6);
} else if (n7 != null) {
g.setCentralNode(4, n5);
g.setCentralNode(5, n4);
g.setCentralNode(6, n7);
g.setCentralNode(7, n6);
} else if (n6 != null) {
g.setCentralNode(4, n5);
g.setCentralNode(5, n4);
g.setCentralNode(6, n6);
} else if (n5 != null) { // Swap the locations of the central nodes 4 and 5, if node 5 exists
g.setCentralNode(4, n5);
g.setCentralNode(5, n4);
} else if (n4 != null) { // if only central node 4 exists, retain that location
g.setCentralNode(4, n4);
}
k = rRT.findRateConstant(rs);
// rr = rRT.calculateForwardRateConstant(cg, rs);
// if (!rr.isForward()) {
// String err = "Backward:"
// + structure.toString()
// + String.valueOf(structure
// .calculateKeq(new Temperature(298, "K")))
// + '\n';
// err = err
// + "Forward:"
// + rr.structure.toString()
// + String.valueOf(rr.structure
// .calculateKeq(new Temperature(298, "K")));
// throw new InvalidReactionDirectionException(err);
// }
// rr.setReverseReaction(this);
// rRT.addReaction(rr);
// return rr;
} else if (k == null && rRT.name.equals("H_shift_cyclopentadiene")) {
ChemGraph cg = ((ChemGraph) fproduct.get(0));
Graph g = cg.getGraph();
// Current max is 6 identified nodes
Node n1 = (Node) g.getCentralNodeAt(1);
Node n2 = (Node) g.getCentralNodeAt(2);
Node n3 = (Node) g.getCentralNodeAt(3);
Node n4 = (Node) g.getCentralNodeAt(4);
Node n5 = (Node) g.getCentralNodeAt(5);
Node n6 = (Node) g.getCentralNodeAt(6);
g.clearCentralNode();
// Swap the locations of the central nodes 1 to 6
g.setCentralNode(1, n2);
g.setCentralNode(2, n1);
g.setCentralNode(3, n5);
g.setCentralNode(4, n4);
g.setCentralNode(5, n3);
g.setCentralNode(6, n6);
k = rRT.findRateConstant(rs);
}
if (k == null) {
Logger.error(
"Couldn't find the rate constant for reaction: "
+ rs.toChemkinString(true)
+ " with "
+ rRT.name);
// System.exit(0);
return null;
}
rr = new TemplateReaction(rsSp, k, rRT);
if (!rr.isForward()) {
String err =
"Backward:"
+ structure.toString()
+ String.valueOf(structure.calculateKeq(new Temperature(298, "K")))
+ '\n';
err =
err
+ "Forward:"
+ rr.structure.toString()
+ String.valueOf(rr.structure.calculateKeq(new Temperature(298, "K")));
throw new InvalidReactionDirectionException(err);
}
rr.setReverseReaction(this);
rRT.addReaction(rr);
return rr;
// #]
}
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());
}
}