// ## 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 writeChemkinReactions(ReactionModel)
// 10/26/07 gmagoon: changed to take temperature as parameter (it doesn't seem like this method is
// currently used anywhere)
public static String writeChemkinReactions(
ReactionModel p_reactionModel, Temperature p_temperature) {
// #[ operation writeChemkinReactions(ReactionModel)
StringBuilder result = new StringBuilder();
result.append("REACTIONS KCAL/MOLE\n");
CoreEdgeReactionModel cerm = (CoreEdgeReactionModel) p_reactionModel;
LinkedHashSet all = cerm.getReactedReactionSet();
HashSet hs = new HashSet();
int numfor = 0;
int numrev = 0;
int numdup = 0;
int numnorev = 0;
for (Iterator iter = all.iterator(); iter.hasNext(); ) {
Reaction rxn = (Reaction) iter.next();
if (rxn.isForward()) {
result.append(
" "
+ rxn.toChemkinString(p_temperature)
+ "\n"); // 10/26/07 gmagoon: changed to avoid use of Global.temperature
// result.append(" " + rxn.toChemkinString(Global.temperature) + "\n");
}
}
result.append("END\n");
return result.toString();
// #]
}
public static String writeGridOfRateCoeffs(ReactionModel p_reactionModel) {
StringBuilder result = new StringBuilder();
LinkedList pDepList = new LinkedList();
CoreEdgeReactionModel cerm = (CoreEdgeReactionModel) p_reactionModel;
for (Iterator iter = PDepNetwork.getNetworks().iterator(); iter.hasNext(); ) {
PDepNetwork pdn = (PDepNetwork) iter.next();
for (ListIterator pdniter = pdn.getNetReactions().listIterator(); pdniter.hasNext(); ) {
PDepReaction rxn = (PDepReaction) pdniter.next();
if (cerm.categorizeReaction(rxn) != 1) continue;
// check if this reaction is not already in the list and also check if this reaction has a
// reverse reaction
// which is already present in the list.
if (rxn.getReverseReaction() == null) rxn.generateReverseReaction();
if (!rxn.reactantEqualsProduct()
&& !pDepList.contains(rxn)
&& !pDepList.contains(rxn.getReverseReaction())) {
pDepList.add(rxn);
}
}
}
Temperature[] tempsUsedInFame = PDepRateConstant.getTemperatures();
int numTemps = tempsUsedInFame.length;
Pressure[] pressUsedInFame = PDepRateConstant.getPressures();
int numPress = pressUsedInFame.length;
for (int i = 0; i < numTemps; i++) {
for (int j = 0; j < numPress; j++) {
result.append(
"T=" + tempsUsedInFame[i].getK() + "K,P=" + pressUsedInFame[j].getBar() + "bar\t");
}
result.append("\n");
}
result.append("\n");
for (Iterator iter = pDepList.iterator(); iter.hasNext(); ) {
PDepReaction r = (PDepReaction) iter.next();
result.append(r.toString() + "\n");
double[][] rates = new double[numTemps][numPress];
rates = r.getPDepRate().getRateConstants();
for (int i = 0; i < numTemps; i++) {
for (int j = 0; j < numPress; j++) {
result.append(rates[i][j] + "\t");
}
result.append("\n");
}
result.append("\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;
}
// #]
}
// ## 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();
// #]
}
// ## operation writeChemkinReactions(ReactionModel)
public static String writeChemkinPdepReactions(
ReactionModel p_reactionModel, SystemSnapshot p_beginStatus) {
// #[ operation writeChemkinReactions(ReactionModel)
StringBuilder result = new StringBuilder();
// result.append("REACTIONS KCAL/MOLE\n");
String reactionHeader = "";
String units4Ea = ArrheniusKinetics.getEaUnits();
if (units4Ea.equals("cal/mol")) reactionHeader = "CAL/MOL\t";
else if (units4Ea.equals("kcal/mol")) reactionHeader = "KCAL/MOL\t";
else if (units4Ea.equals("J/mol")) reactionHeader = "JOULES/MOL\t";
else if (units4Ea.equals("kJ/mol")) reactionHeader = "KJOULES/MOL\t";
else if (units4Ea.equals("Kelvins")) reactionHeader = "KELVINS\t";
String units4A = ArrheniusKinetics.getAUnits();
if (units4A.equals("moles")) reactionHeader += "MOLES\n";
else if (units4A.equals("molecules")) reactionHeader += "MOLECULES\n";
result.append("REACTIONS\t" + reactionHeader);
LinkedList pDepList = new LinkedList();
LinkedList nonPDepList = new LinkedList();
LinkedList duplicates = new LinkedList();
CoreEdgeReactionModel cerm = (CoreEdgeReactionModel) p_reactionModel;
// first get troe and thirdbodyreactions
for (Iterator iter = cerm.getReactionSet().iterator(); iter.hasNext(); ) {
Reaction r = (Reaction) iter.next();
/*
* 1Jul2009-MRH:
* Added extra set of parenthesis. Before, if the rxn was reverse but an instance of
* TROEReaction, it would also be added to the pDepList, resulting in RMG reporting
* both rxns (forward and reverse) in the chem.inp file, w/o a DUP tag. Furthermore,
* both rxns were given the same set of Arrhenius parameters. Running this in
* Chemkin-v4.1.1 resulted in an error.
*/
if (r.isForward()
&& (r instanceof ThirdBodyReaction
|| r instanceof TROEReaction
|| r instanceof LindemannReaction)) {
pDepList.add(r);
}
}
for (Iterator iter = PDepNetwork.getNetworks().iterator(); iter.hasNext(); ) {
PDepNetwork pdn = (PDepNetwork) iter.next();
for (ListIterator pdniter = pdn.getNetReactions().listIterator(); pdniter.hasNext(); ) {
PDepReaction rxn = (PDepReaction) pdniter.next();
if (cerm.categorizeReaction(rxn) != 1) continue;
// check if this reaction is not already in the list and also check if this reaction has a
// reverse reaction
// which is already present in the list.
if (rxn.getReverseReaction() == null) rxn.generateReverseReaction();
if (!rxn.reactantEqualsProduct()
&& !pDepList.contains(rxn)
&& !pDepList.contains(rxn.getReverseReaction())) {
pDepList.add(rxn);
}
}
}
LinkedList removeReactions = new LinkedList();
for (Iterator iter = p_reactionModel.getReactionSet().iterator(); iter.hasNext(); ) {
Reaction r = (Reaction) iter.next();
boolean presentInPDep = false;
if (r.isForward()
&& !(r instanceof ThirdBodyReaction)
&& !(r instanceof TROEReaction)
&& !(r instanceof LindemannReaction)) {
Iterator r_iter = pDepList.iterator();
while (r_iter.hasNext()) {
Reaction pDepr = (Reaction) r_iter.next();
if (pDepr.equals(r)) {
// removeReactions.add(pDepr);
// duplicates.add(pDepr);
// if (!r.hasAdditionalKinetics()){
// duplicates.add(r);
// presentInPDep = true;
// }
presentInPDep = true;
nonPDepList.add(r);
}
}
if (!presentInPDep) nonPDepList.add(r);
}
}
for (Iterator iter = removeReactions.iterator(); iter.hasNext(); ) {
Reaction r = (Reaction) iter.next();
pDepList.remove(r);
}
for (Iterator iter = pDepList.iterator(); iter.hasNext(); ) {
Reaction r = (Reaction) iter.next();
// 6Jul2009-MRH:
// Pass both system temperature and pressure to function toChemkinString.
// The only PDepKineticsModel that uses the passed pressure is RATE
result.append(
r.toChemkinString(p_beginStatus.getTemperature(), p_beginStatus.getPressure())
+ "\n"); // 10/26/07 gmagoon: eliminating use of Global.temperature; **** I use
// beginStatus here, which may or may not be appropriate
// result.append(r.toChemkinString(Global.temperature)+"\n");
}
for (Iterator iter = nonPDepList.iterator(); iter.hasNext(); ) {
Reaction r = (Reaction) iter.next();
result.append(
r.toChemkinString(p_beginStatus.getTemperature(), p_beginStatus.getPressure()) + "\n");
// result.append(r.toChemkinString(Global.temperature)+"\n");
}
for (Iterator iter = duplicates.iterator(); iter.hasNext(); ) {
Reaction r = (Reaction) iter.next();
result.append(
r.toChemkinString(p_beginStatus.getTemperature(), p_beginStatus.getPressure())
+ "\n\tDUP\n");
// result.append(r.toChemkinString(Global.temperature)+"\n\tDUP\n");
}
result.append("END\n");
return result.toString();
// #]
}
public static String writeChemkinPdepReactions(ReactionSystem rs) {
// #[ operation writeChemkinReactions(ReactionModel)
StringBuilder result = new StringBuilder();
result.append("REACTIONS KCAL/MOLE\n");
LinkedList rList = new LinkedList();
LinkedList troeList = new LinkedList();
LinkedList tbrList = new LinkedList();
LinkedList duplicates = new LinkedList();
LinkedList lindeList = new LinkedList();
if (rs.dynamicSimulator instanceof JDASPK) {
rList = ((JDASPK) rs.dynamicSimulator).rList;
troeList = ((JDASPK) rs.dynamicSimulator).troeList;
tbrList = ((JDASPK) rs.dynamicSimulator).thirdBodyList;
duplicates = ((JDASPK) rs.dynamicSimulator).duplicates;
lindeList = ((JDASPK) rs.dynamicSimulator).lindemannList;
} else if (rs.dynamicSimulator instanceof JDASSL) {
rList = ((JDASSL) rs.dynamicSimulator).rList;
troeList = ((JDASSL) rs.dynamicSimulator).troeList;
tbrList = ((JDASSL) rs.dynamicSimulator).thirdBodyList;
duplicates = ((JDASSL) rs.dynamicSimulator).duplicates;
lindeList = ((JDASSL) rs.dynamicSimulator).lindemannList;
}
for (Iterator iter = rList.iterator(); iter.hasNext(); ) {
Reaction r = (Reaction) iter.next();
// 10/26/07 gmagoon: changed to avoid use of Global.temperature; I am using
// getPresentTemperature for the time being; it is possible that
// getInitialStatus.getTemperature or something similar may be more appropriate
result.append(r.toChemkinString(rs.getPresentTemperature()) + "\n");
// result.append(r.toChemkinString(Global.temperature)+"\n");
}
for (Iterator iter = troeList.iterator(); iter.hasNext(); ) {
Reaction r = (Reaction) iter.next();
result.append(r.toChemkinString(rs.getPresentTemperature()) + "\n");
// result.append(r.toChemkinString(Global.temperature)+"\n");
}
for (Iterator iter = tbrList.iterator(); iter.hasNext(); ) {
Reaction r = (Reaction) iter.next();
result.append(r.toChemkinString(rs.getPresentTemperature()) + "\n");
// result.append(r.toChemkinString(Global.temperature)+"\n");
}
for (Iterator iter = duplicates.iterator(); iter.hasNext(); ) {
Reaction r = (Reaction) iter.next();
result.append(r.toChemkinString(rs.getPresentTemperature()) + "\n\tDUP\n");
// result.append(r.toChemkinString(Global.temperature)+"\n\tDUP\n");
}
for (Iterator iter = lindeList.iterator(); iter.hasNext(); ) {
Reaction r = (Reaction) iter.next();
result.append(r.toChemkinString(rs.getPresentTemperature()) + "\n");
}
result.append("END\n");
return result.toString();
// #]
}
public AbrahamGAValue getABGroup(ChemGraph p_chemGraph) {
// #[ operation getGAGroup(ChemGraph)
AbramData result_abram = new AbramData();
Graph g = p_chemGraph.getGraph();
HashMap oldCentralNode = (HashMap) (p_chemGraph.getCentralNode()).clone();
// satuate radical site
int max_radNum_molecule = ChemGraph.getMAX_RADICAL_NUM();
int max_radNum_atom = Math.min(8, max_radNum_molecule);
int[] idArray = new int[max_radNum_molecule];
Atom[] atomArray = new Atom[max_radNum_molecule];
Node[][] newnode = new Node[max_radNum_molecule][max_radNum_atom];
int radicalSite = 0;
Iterator iter = p_chemGraph.getNodeList();
FreeElectron satuated = FreeElectron.make("0");
while (iter.hasNext()) {
Node node = (Node) iter.next();
Atom atom = (Atom) node.getElement();
if (atom.isRadical()) {
radicalSite++;
// save the old radical atom
idArray[radicalSite - 1] = node.getID().intValue();
atomArray[radicalSite - 1] = atom;
// new a satuated atom and replace the old one
Atom newAtom = new Atom(atom.getChemElement(), satuated);
node.setElement(newAtom);
node.updateFeElement();
}
}
// add H to satuate chem graph
Atom H = Atom.make(ChemElement.make("H"), satuated);
Bond S = Bond.make("S");
for (int i = 0; i < radicalSite; i++) {
Node node = p_chemGraph.getNodeAt(idArray[i]);
Atom atom = atomArray[i];
int HNum = atom.getRadicalNumber();
for (int j = 0; j < HNum; j++) {
newnode[i][j] = g.addNode(H);
g.addArcBetween(node, S, newnode[i][j]);
}
node.updateFgElement();
}
// find all the thermo groups
iter = p_chemGraph.getNodeList();
while (iter.hasNext()) {
Node node = (Node) iter.next();
Atom atom = (Atom) node.getElement();
if (!(atom.getType().equals("H"))) {
if (!atom.isRadical()) {
p_chemGraph.resetThermoSite(node);
AbrahamGAValue thisAbrahamValue = thermoLibrary.findAbrahamGroup(p_chemGraph);
if (thisAbrahamValue == null) {
System.err.println("Abraham group not found: " + node.getID());
} else {
// System.out.println(node.getID() + " " + thisGAValue.getName()+ "
// "+thisGAValue.toString());
result_abram.plus(thisAbrahamValue);
}
} else {
System.err.println("Error: Radical detected after satuation!");
}
}
}
// // find the BDE for all radical groups
// for (int i=0; i<radicalSite; i++) {
// int id = idArray[i];
// Node node = g.getNodeAt(id);
// Atom old = (Atom)node.getElement();
// node.setElement(atomArray[i]);
// node.updateFeElement();
//
// // get rid of the extra H at ith site
// int HNum = atomArray[i].getRadicalNumber();
// for (int j=0;j<HNum;j++) {
// g.removeNode(newnode[i][j]);
// }
// node.updateFgElement();
//
// p_chemGraph.resetThermoSite(node);
// ThermoGAValue thisGAValue = thermoLibrary.findRadicalGroup(p_chemGraph);
// if (thisGAValue == null) {
// System.err.println("Radical group not found: " + node.getID());
// }
// else {
// //System.out.println(node.getID() + " radical correction: " +
// thisGAValue.getName() + " "+thisGAValue.toString());
// result.plus(thisGAValue);
// }
//
// //recover the satuated site for next radical site calculation
// node.setElement(old);
// node.updateFeElement();
// for (int j=0;j<HNum;j++) {
// newnode[i][j] = g.addNode(H);
// g.addArcBetween(node,S,newnode[i][j]);
// }
// node.updateFgElement();
//
// }
//
// // recover the chem graph structure
// // recover the radical
// for (int i=0; i<radicalSite; i++) {
// int id = idArray[i];
// Node node = g.getNodeAt(id);
// node.setElement(atomArray[i]);
// node.updateFeElement();
// int HNum = atomArray[i].getRadicalNumber();
// //get rid of extra H
// for (int j=0;j<HNum;j++) {
// g.removeNode(newnode[i][j]);
// }
// node.updateFgElement();
// }
//
// // substrate the enthalphy of H from the result
// int rad_number = p_chemGraph.getRadicalNumber();
// ThermoGAValue enthalpy_H = new ThermoGAValue(ENTHALPY_HYDROGEN * rad_number,
// 0,0,0,0,0,0,0,0,0,0,0,null);
// result.minus(enthalpy_H);
//
// // make the symmetric number correction to entropy
//
// if (p_chemGraph.isAcyclic()){
// int sigma = p_chemGraph.getSymmetryNumber();
// ThermoGAValue symmtryNumberCorrection = new
// ThermoGAValue(0,GasConstant.getCalMolK()*Math.log(sigma),0,0,0,0,0,0,0,0,0,0,null);
// result.minus(symmtryNumberCorrection);
// }
p_chemGraph.setCentralNode(oldCentralNode);
return result_abram;
// #]
}