public MetabolicReaction parseReaction(PreparsedReaction reaction)
throws UnparsableReactionError {
String equation = reaction.getEquation();
String[] rxnSides = getReactionSides(equation);
// determine whether the reaction contains two sides or one.
if (rxnSides.length == 2) {
// standard reaction
return parseTwoSidedReaction(reaction, rxnSides);
} else if (rxnSides.length == 1) {
// exchange reaction
return parseExchangeReaction(reaction, rxnSides[0]);
} else {
throw new UnparsableReactionError("No equation found for rxn: " + reaction.getIdentifier());
}
}
public MetabolicReaction getReaction(PreparsedReaction preparsed) {
MetabolicReaction rxn =
factory.ofClass(
MetabolicReaction.class,
BasicReactionIdentifier.nextIdentifier(),
preparsed.hasValue(DESCRIPTION) ? preparsed.getValue(DESCRIPTION) : "",
preparsed.hasValue(ABBREVIATION) ? preparsed.getValue(ABBREVIATION) : "");
if (preparsed.hasValue(DIRECTION)) {
rxn.setDirection(getReactionArrow(preparsed.getValue(DIRECTION)));
} else {
rxn.setDirection(getReactionArrow(preparsed.getEquation()));
}
// add subsytem annotation
if (preparsed.hasValue(SUBSYSTEM)) {
rxn.addAnnotation(new Subsystem(preparsed.getSubsystem()));
}
// add classification
for (String classification : preparsed.getClassifications()) {
// load EC code
if (classification.matches("(?:\\d+\\.){3}\\d+") || classification.contains("EC")) {
rxn.addAnnotation(new EnzymeClassification(new ECNumber(classification)));
} else if (classification.contains("TC")) {
rxn.addAnnotation(new Classification(new TransportClassificationNumber(classification)));
}
}
// add loci
for (String locus : preparsed.getLoci()) {
rxn.addAnnotation(new Locus(locus));
}
// add delta g and delta g error
if (preparsed.hasValue(FREE_ENERGY)) {
try {
if (preparsed.hasValue(FREE_ENERGY_ERROR)) {
rxn.addAnnotation(
new GibbsEnergy(
Double.parseDouble(preparsed.getValue(FREE_ENERGY)),
Double.parseDouble(preparsed.getValue(FREE_ENERGY_ERROR))));
} else {
rxn.addAnnotation(
new GibbsEnergy(Double.parseDouble(preparsed.getValue(FREE_ENERGY)), 0d));
}
} catch (NumberFormatException ex) {
LOGGER.error("Gibbs energy column(s) contained invalid value (not a double)");
}
}
if (preparsed.hasValue(MIN_FLUX)) {
try {
rxn.addAnnotation(new FluxLowerBound(Double.parseDouble(preparsed.getValue(MIN_FLUX))));
} catch (NumberFormatException ex) {
LOGGER.error(
"Min flux column contained invalid value (not a double): "
+ preparsed.getValue(MIN_FLUX));
}
}
if (preparsed.hasValue(MAX_FLUX)) {
try {
rxn.addAnnotation(new FluxLowerBound(Double.parseDouble(preparsed.getValue(MAX_FLUX))));
} catch (NumberFormatException ex) {
LOGGER.error(
"Max flux column contained invalid value (not a double): "
+ preparsed.getValue(MAX_FLUX));
}
}
return rxn;
}