// ~--- constructors -------------------------------------------------------
GameTheoryMin(
IReaction reaction,
boolean removeHydrogen,
Map<Integer, IAtomContainer> _educts,
Map<Integer, IAtomContainer> _products,
GameTheoryMatrix rpsh)
throws Exception {
if (DEBUG) {
out.println("I am MIN MIX");
}
this.canonLabeler = new SmilesMoleculeLabeller();
this.removeHydrogen = removeHydrogen;
this.reaction = reaction;
this.educts = _educts;
this.products = _products;
this.reactionName = reaction.getID();
this.eductList = synchronizedList(rpsh.getEductCounter());
this.productList = synchronizedList(rpsh.getProductCounter());
this.mh = rpsh.getMatrixHolder();
setReactionMolMapping(rpsh.getReactionMolMapping());
winner = new ChooseWinner(eductList, productList);
this._dirSuffix = super.getSuffix();
ReactionIsomorphismHandler RIH = new ReactionIsomorphismHandler(mh, eductList, productList);
if (RIH.getIsomorphismFlag()) {
// System.out.println("ISOMORPHISM");
mh = RIH.getMatrixHolder();
GenerateIsoMorphismMapping();
} else {
GenerateMapping(false);
}
}
private synchronized double calRelation(IReaction reaction, IMappingAlgorithm theory) {
try {
Map<Integer, IAtomContainer> educts =
synchronizedSortedMap(new TreeMap<Integer, IAtomContainer>());
for (int i = 0; i < reaction.getReactantCount(); i++) {
educts.put(i, reaction.getReactants().getAtomContainer(i));
}
Map<Integer, IAtomContainer> products =
synchronizedSortedMap(new TreeMap<Integer, IAtomContainer>());
for (int i = 0; i < reaction.getProductCount(); i++) {
products.put(i, reaction.getProducts().getAtomContainer(i));
}
GameTheoryMatrix EDSH = new GameTheoryMatrix(theory, reaction, removeHydrogen);
IGameTheory gameTheory = make(theory, reaction, removeHydrogen, educts, products, EDSH);
this.reactionBlastMolMapping = gameTheory.getReactionMolMapping();
EDSH.Clear();
return gameTheory.getDelta();
} catch (Exception e) {
logger.error(e);
return -1;
}
}
