Examples with SpeciesReference org.sbml.jsbml.SpeciesReference used on opensource projects

Example 1 with SpeciesReference

use of org.sbml.jsbml.SpeciesReference in project vcell by virtualcell.

the class SBMLImporter method getReferencedSpecies.

/**
 * getReferencedSpecies(Reaction , HashSet<String> ) : Get the species
 * referenced in sbmlRxn (reactants and products); store their names in
 * hashSet (refereceNamesHash) Also, get the species referenced in the
 * reaction kineticLaw expression from getReferencedSpeciesInExpr.
 *
 * @param sbmlRxn
 * @param refSpeciesNameHash
 * @throws ExpressionException
 * @throws XMLStreamException
 * @throws SBMLException
 */
private void getReferencedSpecies(Reaction sbmlRxn, HashSet<String> refSpeciesNameHash) throws ExpressionException, SBMLException, XMLStreamException {
    // get all species referenced in listOfReactants
    for (int i = 0; i < (int) sbmlRxn.getNumReactants(); i++) {
        SpeciesReference reactRef = sbmlRxn.getReactant(i);
        refSpeciesNameHash.add(reactRef.getSpecies());
    }
    // get all species referenced in listOfProducts
    for (int i = 0; i < (int) sbmlRxn.getNumProducts(); i++) {
        SpeciesReference pdtRef = sbmlRxn.getProduct(i);
        refSpeciesNameHash.add(pdtRef.getSpecies());
    }
    // get all species referenced in reaction rate law
    if (sbmlRxn.getKineticLaw() != null) {
        Expression rateExpression = getExpressionFromFormula(sbmlRxn.getKineticLaw().getMath());
        getReferencedSpeciesInExpr(rateExpression, refSpeciesNameHash);
    }
}

Example 2 with SpeciesReference

use of org.sbml.jsbml.SpeciesReference in project vcell by virtualcell.

the class SBMLExporter method addReactions.

/**
 * addReactions comment.
 * @throws SbmlException
 * @throws XMLStreamException
 */
protected void addReactions() throws SbmlException, XMLStreamException {
    // Check if any reaction has electrical mapping
    boolean bCalculatePotential = false;
    StructureMapping[] structureMappings = getSelectedSimContext().getGeometryContext().getStructureMappings();
    for (int i = 0; i < structureMappings.length; i++) {
        if (structureMappings[i] instanceof MembraneMapping) {
            if (((MembraneMapping) structureMappings[i]).getCalculateVoltage()) {
                bCalculatePotential = true;
            }
        }
    }
    // If it does, VCell doesn't export it to SBML (no representation).
    if (bCalculatePotential) {
        throw new RuntimeException("This VCell model has Electrical mapping; cannot be exported to SBML at this time");
    }
    l2gMap.clear();
    ReactionSpec[] vcReactionSpecs = getSelectedSimContext().getReactionContext().getReactionSpecs();
    for (int i = 0; i < vcReactionSpecs.length; i++) {
        if (vcReactionSpecs[i].isExcluded()) {
            continue;
        }
        ReactionStep vcReactionStep = vcReactionSpecs[i].getReactionStep();
        // Create sbml reaction
        String rxnName = vcReactionStep.getName();
        org.sbml.jsbml.Reaction sbmlReaction = sbmlModel.createReaction();
        sbmlReaction.setId(org.vcell.util.TokenMangler.mangleToSName(rxnName));
        sbmlReaction.setName(rxnName);
        String rxnSbmlName = vcReactionStep.getSbmlName();
        if (rxnSbmlName != null && !rxnSbmlName.isEmpty()) {
            sbmlReaction.setName(rxnSbmlName);
        }
        // If the reactionStep is a flux reaction, add the details to the annotation (structure, carrier valence, flux carrier, fluxOption, etc.)
        // If reactionStep is a simple reaction, add annotation to indicate the structure of reaction.
        // Useful when roundtripping ...
        Element sbmlImportRelatedElement = null;
        // try {
        // sbmlImportRelatedElement = getAnnotationElement(vcReactionStep);
        // } catch (XmlParseException e1) {
        // e1.printStackTrace(System.out);
        // //			throw new RuntimeException("Error ");
        // }
        // Get annotation (RDF and non-RDF) for reactionStep from SBMLAnnotationUtils
        sbmlAnnotationUtil.writeAnnotation(vcReactionStep, sbmlReaction, sbmlImportRelatedElement);
        // Now set notes,
        sbmlAnnotationUtil.writeNotes(vcReactionStep, sbmlReaction);
        // Get reaction kineticLaw
        Kinetics vcRxnKinetics = vcReactionStep.getKinetics();
        org.sbml.jsbml.KineticLaw sbmlKLaw = sbmlReaction.createKineticLaw();
        try {
            // Convert expression from kinetics rate parameter into MathML and use libSBMl utilities to convert it to formula
            // (instead of directly using rate parameter's expression infix) to maintain integrity of formula :
            // for example logical and inequalities are not handled gracefully by libSBMl if expression.infix is used.
            final Expression localRateExpr;
            final Expression lumpedRateExpr;
            if (vcRxnKinetics instanceof DistributedKinetics) {
                localRateExpr = ((DistributedKinetics) vcRxnKinetics).getReactionRateParameter().getExpression();
                lumpedRateExpr = null;
            } else if (vcRxnKinetics instanceof LumpedKinetics) {
                localRateExpr = null;
                lumpedRateExpr = ((LumpedKinetics) vcRxnKinetics).getLumpedReactionRateParameter().getExpression();
            } else {
                throw new RuntimeException("unexpected Rate Law '" + vcRxnKinetics.getClass().getSimpleName() + "', not distributed or lumped type");
            }
            // if (vcRxnKinetics instanceof DistributedKinetics)
            // Expression correctedRateExpr = kineticsAdapter.getExpression();
            // Add parameters, if any, to the kineticLaw
            Kinetics.KineticsParameter[] vcKineticsParams = vcRxnKinetics.getKineticsParameters();
            // In the first pass thro' the kinetic params, store the non-numeric param names and expressions in arrays
            String[] kinParamNames = new String[vcKineticsParams.length];
            Expression[] kinParamExprs = new Expression[vcKineticsParams.length];
            for (int j = 0; j < vcKineticsParams.length; j++) {
                if (true) {
                    // Since local reaction parameters cannot be defined by a rule, such parameters (with rules) are exported as global parameters.
                    if ((vcKineticsParams[j].getRole() == Kinetics.ROLE_CurrentDensity && (!vcKineticsParams[j].getExpression().isZero())) || (vcKineticsParams[j].getRole() == Kinetics.ROLE_LumpedCurrent && (!vcKineticsParams[j].getExpression().isZero()))) {
                        throw new RuntimeException("Electric current not handled by SBML export; failed to export reaction \"" + vcReactionStep.getName() + "\" at this time");
                    }
                    if (!vcKineticsParams[j].getExpression().isNumeric()) {
                        // NON_NUMERIC KINETIC PARAM
                        // Create new name for kinetic parameter and store it in kinParamNames, store corresponding exprs in kinParamExprs
                        // Will be used later to add this param as global.
                        String newParamName = TokenMangler.mangleToSName(vcKineticsParams[j].getName() + "_" + vcReactionStep.getName());
                        kinParamNames[j] = newParamName;
                        kinParamExprs[j] = new Expression(vcKineticsParams[j].getExpression());
                    }
                }
            }
            // If so, these need to be added as global param (else the SBML doc will not be valid)
            for (int j = 0; j < vcKineticsParams.length; j++) {
                final KineticsParameter vcKParam = vcKineticsParams[j];
                if ((vcKParam.getRole() != Kinetics.ROLE_ReactionRate) && (vcKParam.getRole() != Kinetics.ROLE_LumpedReactionRate)) {
                    // if expression of kinetic param evaluates to a double, the parameter value is set
                    if ((vcKParam.getRole() == Kinetics.ROLE_CurrentDensity && (!vcKParam.getExpression().isZero())) || (vcKParam.getRole() == Kinetics.ROLE_LumpedCurrent && (!vcKParam.getExpression().isZero()))) {
                        throw new RuntimeException("Electric current not handled by SBML export; failed to export reaction \"" + vcReactionStep.getName() + "\" at this time");
                    }
                    if (vcKParam.getExpression().isNumeric()) {
                        // NUMERIC KINETIC PARAM
                        // check if it is used in other parameters that have expressions,
                        boolean bAddedParam = false;
                        String origParamName = vcKParam.getName();
                        String newParamName = TokenMangler.mangleToSName(origParamName + "_" + vcReactionStep.getName());
                        VCUnitDefinition vcUnit = vcKParam.getUnitDefinition();
                        for (int k = 0; k < vcKineticsParams.length; k++) {
                            if (kinParamExprs[k] != null) {
                                // The param could be in the expression for any other param
                                if (kinParamExprs[k].hasSymbol(origParamName)) {
                                    // mangle its name to avoid conflict with other globals
                                    if (globalParamNamesHash.get(newParamName) == null) {
                                        globalParamNamesHash.put(newParamName, newParamName);
                                        org.sbml.jsbml.Parameter sbmlKinParam = sbmlModel.createParameter();
                                        sbmlKinParam.setId(newParamName);
                                        sbmlKinParam.setValue(vcKParam.getConstantValue());
                                        final boolean constValue = vcKParam.isConstant();
                                        sbmlKinParam.setConstant(true);
                                        // Set SBML units for sbmlParam using VC units from vcParam
                                        if (!vcUnit.isTBD()) {
                                            UnitDefinition unitDefn = getOrCreateSBMLUnit(vcUnit);
                                            sbmlKinParam.setUnits(unitDefn);
                                        }
                                        Pair<String, String> origParam = new Pair<String, String>(rxnName, origParamName);
                                        l2gMap.put(origParam, newParamName);
                                        bAddedParam = true;
                                    } else {
                                    // need to get another name for param and need to change all its refereces in the other kinParam euqations.
                                    }
                                    // update the expression to contain new name, since the globalparam has new name
                                    kinParamExprs[k].substituteInPlace(new Expression(origParamName), new Expression(newParamName));
                                }
                            }
                        }
                        // If the param hasn't been added yet, it is definitely a local param. add it to kineticLaw now.
                        if (!bAddedParam) {
                            org.sbml.jsbml.LocalParameter sbmlKinParam = sbmlKLaw.createLocalParameter();
                            sbmlKinParam.setId(origParamName);
                            sbmlKinParam.setValue(vcKParam.getConstantValue());
                            System.out.println("tis constant " + sbmlKinParam.isExplicitlySetConstant());
                            // Set SBML units for sbmlParam using VC units from vcParam
                            if (!vcUnit.isTBD()) {
                                UnitDefinition unitDefn = getOrCreateSBMLUnit(vcUnit);
                                sbmlKinParam.setUnits(unitDefn);
                            }
                        } else {
                            // hence change its occurance in rate expression if it contains that param name
                            if (localRateExpr != null && localRateExpr.hasSymbol(origParamName)) {
                                localRateExpr.substituteInPlace(new Expression(origParamName), new Expression(newParamName));
                            }
                            if (lumpedRateExpr != null && lumpedRateExpr.hasSymbol(origParamName)) {
                                lumpedRateExpr.substituteInPlace(new Expression(origParamName), new Expression(newParamName));
                            }
                        }
                    }
                }
            }
            // (using the kinParamNames and kinParamExprs above) to ensure uniqueness in the global parameter names.
            for (int j = 0; j < vcKineticsParams.length; j++) {
                if (((vcKineticsParams[j].getRole() != Kinetics.ROLE_ReactionRate) && (vcKineticsParams[j].getRole() != Kinetics.ROLE_LumpedReactionRate)) && !(vcKineticsParams[j].getExpression().isNumeric())) {
                    String oldName = vcKineticsParams[j].getName();
                    String newName = kinParamNames[j];
                    // change the name of this parameter in the rate expression
                    if (localRateExpr != null && localRateExpr.hasSymbol(oldName)) {
                        localRateExpr.substituteInPlace(new Expression(oldName), new Expression(newName));
                    }
                    if (lumpedRateExpr != null && lumpedRateExpr.hasSymbol(oldName)) {
                        lumpedRateExpr.substituteInPlace(new Expression(oldName), new Expression(newName));
                    }
                    // Change the occurence of this param in other param expressions
                    for (int k = 0; k < vcKineticsParams.length; k++) {
                        if (((vcKineticsParams[k].getRole() != Kinetics.ROLE_ReactionRate) && (vcKineticsParams[j].getRole() != Kinetics.ROLE_LumpedReactionRate)) && !(vcKineticsParams[k].getExpression().isNumeric())) {
                            if (k != j && vcKineticsParams[k].getExpression().hasSymbol(oldName)) {
                                // for all params except the current param represented by index j (whose name was changed)
                                kinParamExprs[k].substituteInPlace(new Expression(oldName), new Expression(newName));
                            }
                            if (k == j && vcKineticsParams[k].getExpression().hasSymbol(oldName)) {
                                throw new RuntimeException("A parameter cannot refer to itself in its expression");
                            }
                        }
                    }
                // end for - k
                }
            }
            // In the fifth pass thro' the kinetic params, the non-numeric params are added to the global params of the model
            for (int j = 0; j < vcKineticsParams.length; j++) {
                if (((vcKineticsParams[j].getRole() != Kinetics.ROLE_ReactionRate) && (vcKineticsParams[j].getRole() != Kinetics.ROLE_LumpedReactionRate)) && !(vcKineticsParams[j].getExpression().isNumeric())) {
                    // Now, add this param to the globalParamNamesHash and add a global parameter to the sbmlModel
                    String paramName = kinParamNames[j];
                    if (globalParamNamesHash.get(paramName) == null) {
                        globalParamNamesHash.put(paramName, paramName);
                    } else {
                    // need to get another name for param and need to change all its refereces in the other kinParam euqations.
                    }
                    Pair<String, String> origParam = new Pair<String, String>(rxnName, paramName);
                    // keeps its name but becomes a global (?)
                    l2gMap.put(origParam, paramName);
                    ASTNode paramFormulaNode = getFormulaFromExpression(kinParamExprs[j]);
                    AssignmentRule sbmlParamAssignmentRule = sbmlModel.createAssignmentRule();
                    sbmlParamAssignmentRule.setVariable(paramName);
                    sbmlParamAssignmentRule.setMath(paramFormulaNode);
                    org.sbml.jsbml.Parameter sbmlKinParam = sbmlModel.createParameter();
                    sbmlKinParam.setId(paramName);
                    if (!vcKineticsParams[j].getUnitDefinition().isTBD()) {
                        sbmlKinParam.setUnits(getOrCreateSBMLUnit(vcKineticsParams[j].getUnitDefinition()));
                    }
                    // Since the parameter is being specified by a Rule, its 'constant' field shoud be set to 'false' (default - true).
                    sbmlKinParam.setConstant(false);
                }
            }
            // end for (j) - fifth pass
            // After making all necessary adjustments to the rate expression, now set the sbmlKLaw.
            final ASTNode exprFormulaNode;
            if (lumpedRateExpr != null) {
                exprFormulaNode = getFormulaFromExpression(lumpedRateExpr);
            } else {
                if (bSpatial) {
                    exprFormulaNode = getFormulaFromExpression(localRateExpr);
                } else {
                    exprFormulaNode = getFormulaFromExpression(Expression.mult(localRateExpr, new Expression(vcReactionStep.getStructure().getName())));
                }
            }
            sbmlKLaw.setMath(exprFormulaNode);
        } catch (cbit.vcell.parser.ExpressionException e) {
            e.printStackTrace(System.out);
            throw new RuntimeException("Error getting value of parameter : " + e.getMessage());
        }
        // Add kineticLaw to sbmlReaction - not needed now, since we use sbmlRxn.createKLaw() ??
        // sbmlReaction.setKineticLaw(sbmlKLaw);
        // Add reactants, products, modifiers
        // Simple reactions have catalysts, fluxes have 'flux'
        cbit.vcell.model.ReactionParticipant[] rxnParticipants = vcReactionStep.getReactionParticipants();
        for (ReactionParticipant rxnParticpant : rxnParticipants) {
            SimpleSpeciesReference ssr = null;
            SpeciesReference sr = null;
            // to get unique ID when the same species is both a reactant and a product
            String rolePostfix = "";
            if (rxnParticpant instanceof cbit.vcell.model.Reactant) {
                rolePostfix = "r";
                ssr = sr = sbmlReaction.createReactant();
            } else if (rxnParticpant instanceof cbit.vcell.model.Product) {
                rolePostfix = "p";
                ssr = sr = sbmlReaction.createProduct();
            }
            if (rxnParticpant instanceof cbit.vcell.model.Catalyst) {
                rolePostfix = "c";
                ssr = sbmlReaction.createModifier();
            }
            if (ssr != null) {
                ssr.setSpecies(rxnParticpant.getSpeciesContext().getName());
            }
            if (sr != null) {
                sr.setStoichiometry(Double.parseDouble(Integer.toString(rxnParticpant.getStoichiometry())));
                String modelUniqueName = vcReactionStep.getName() + '_' + rxnParticpant.getName() + rolePostfix;
                sr.setId(TokenMangler.mangleToSName(modelUniqueName));
                // SBML-REVIEW
                sr.setConstant(true);
            // int rcode = sr.appendNotes("<
            // we know that in VCell we can't override stoichiometry anywhere, below is no longer questionable
            // try {
            // SBMLHelper.addNote(sr, "VCELL guess: how do we know if reaction is constant?");
            // } catch (Exception e) {
            // e.printStackTrace();
            // }
            }
        }
        sbmlReaction.setFast(vcReactionSpecs[i].isFast());
        // this attribute is mandatory for L3, optional for L2. So explicitly setting value.
        sbmlReaction.setReversible(true);
        if (bSpatial) {
            // set compartment for reaction if spatial
            sbmlReaction.setCompartment(vcReactionStep.getStructure().getName());
            // CORE  HAS ALT MATH true
            // set the "isLocal" attribute = true (in 'spatial' namespace) for each species
            SpatialReactionPlugin srplugin = (SpatialReactionPlugin) sbmlReaction.getPlugin(SBMLUtils.SBML_SPATIAL_NS_PREFIX);
            srplugin.setIsLocal(vcRxnKinetics instanceof DistributedKinetics);
        }
    }
}

Example 3 with SpeciesReference

use of org.sbml.jsbml.SpeciesReference in project vcell by virtualcell.

the class SBMLImporter method addReactionParticipants.

/**
 * addReactionParticipant : Adds reactants and products and modifiers to a
 * reaction. Input args are the sbml reaction, vc reaction This method was
 * created mainly to handle reactions where there are reactants and/or
 * products that appear multiple times in a reaction. Virtual Cell now
 * allows the import of such reactions.
 */
private void addReactionParticipants(org.sbml.jsbml.Reaction sbmlRxn, ReactionStep vcRxn) throws Exception {
    Model vcModel = vcBioModel.getSimulationContext(0).getModel();
    // if (!(vcRxn instanceof FluxReaction)) {
    if (true) {
        // reactants in sbmlRxn
        HashMap<String, Integer> sbmlReactantsHash = new HashMap<String, Integer>();
        for (int j = 0; j < (int) sbmlRxn.getNumReactants(); j++) {
            SpeciesReference spRef = sbmlRxn.getReactant(j);
            String sbmlReactantSpId = spRef.getSpecies();
            if (sbmlModel.getSpecies(sbmlReactantSpId) != null) {
                // check
                // if
                // spRef
                // is in
                // sbml
                // model
                // If stoichiometry of speciesRef is not an integer, it is
                // not handled in the VCell at this time; no point going
                // further
                double stoichiometry = 0.0;
                if (level < 3) {
                    // for SBML models < L3, default
                    // stoichiometry is 1, if field is not
                    // set.
                    // default value of stoichiometry,
                    stoichiometry = 1.0;
                    // if not set.
                    if (spRef.isSetStoichiometry()) {
                        stoichiometry = spRef.getStoichiometry();
                        if (((int) stoichiometry != stoichiometry) || spRef.isSetStoichiometryMath()) {
                            throw new SBMLImportException("Non-integer stoichiometry ('" + stoichiometry + "' for reactant '" + sbmlReactantSpId + "' in reaction '" + sbmlRxn.getId() + "') or stoichiometryMath not handled in VCell at this time.", Category.NON_INTEGER_STOICH);
                        // logger.sendMessage(VCLogger.Priority.HighPriority,
                        // VCLogger.ErrorType.ReactionError,
                        // "Non-integer stoichiometry or stoichiometryMath not handled in VCell at this time.");
                        }
                    }
                } else {
                    if (spRef.isSetStoichiometry()) {
                        stoichiometry = spRef.getStoichiometry();
                        if (((int) stoichiometry != stoichiometry) || spRef.isSetStoichiometryMath()) {
                            throw new SBMLImportException("Non-integer stoichiometry ('" + stoichiometry + "' for reactant '" + sbmlReactantSpId + "' in reaction '" + sbmlRxn.getId() + "') or stoichiometryMath not handled in VCell at this time.", Category.NON_INTEGER_STOICH);
                        // logger.sendMessage(VCLogger.Priority.HighPriority,
                        // VCLogger.ErrorType.ReactionError,
                        // "Non-integer stoichiometry or stoichiometryMath not handled in VCell at this time.");
                        // logger.sendMessage(VCLogger.Priority.HighPriority,
                        // VCLogger.ErrorType.ReactionError,
                        // "Non-integer stoichiometry or stoichiometryMath not handled in VCell at this time.");
                        }
                    } else {
                        throw new SBMLImportException("This is a SBML level 3 model, stoichiometry is not set for the reactant '" + sbmlReactantSpId + "' and no default value can be assumed.");
                    // logger.sendMessage(VCLogger.Priority.HighPriority,
                    // VCLogger.ErrorType.ReactionError,
                    // "This is a SBML level 3 model, stoichiometry is not set for the reactant '"
                    // + spRef.getSpecies() +
                    // "' and no default value can be assumed.");
                    }
                }
                if (sbmlReactantsHash.get(sbmlReactantSpId) == null) {
                    // if sbmlReactantSpId is NOT in sbmlReactantsHash, add
                    // it with its stoichiometry
                    sbmlReactantsHash.put(sbmlReactantSpId, Integer.valueOf((int) stoichiometry));
                } else {
                    // if sbmlReactantSpId IS in sbmlReactantsHash, update
                    // its stoichiometry value to (existing-from-hash +
                    // stoichiometry) and put it back in hash
                    int intStoich = sbmlReactantsHash.get(sbmlReactantSpId).intValue();
                    intStoich += (int) stoichiometry;
                    sbmlReactantsHash.put(sbmlReactantSpId, Integer.valueOf(intStoich));
                }
            } else {
                // spRef is not in model, throw exception
                throw new SBMLImportException("Reactant '" + sbmlReactantSpId + "' in reaction '" + sbmlRxn.getId() + "' not found as species in SBML model.");
            }
        // end - if (spRef is species in model)
        }
        // sbmlReactionParticipantsHash as reactants to vcRxn
        for (Entry<String, Integer> es : sbmlReactantsHash.entrySet()) {
            SpeciesContext speciesContext = vcModel.getSpeciesContext(es.getKey());
            int stoich = es.getValue();
            vcRxn.addReactant(speciesContext, stoich);
        }
        /*
			Iterator<String> sbmlReactantsIter = sbmlReactantsHash.keySet()
					.iterator();
			while (sbmlReactantsIter.hasNext()) {
				String sbmlReactantStr = sbmlReactantsIter.next();
				SpeciesContext speciesContext = vcModel
						.getSpeciesContext(sbmlReactantStr);
				int stoich = sbmlReactantsHash.get(sbmlReactantStr).intValue();
				((SimpleReaction) vcRxn).addReactant(speciesContext, stoich);
			}
			*/
        // products in sbmlRxn
        HashMap<String, Integer> sbmlProductsHash = new HashMap<String, Integer>();
        for (int j = 0; j < (int) sbmlRxn.getNumProducts(); j++) {
            SpeciesReference spRef = sbmlRxn.getProduct(j);
            String sbmlProductSpId = spRef.getSpecies();
            if (sbmlModel.getSpecies(sbmlProductSpId) != null) {
                /* check if spRef is in sbml model
					If stoichiometry of speciesRef is not an integer, it is
					not handled in the VCell at this time; no point going
					further */
                double stoichiometry = 0.0;
                if (level < 3) {
                    // for sBML models < L3, default
                    // stoichiometry is 1, if field is not
                    // set.
                    // default value of stoichiometry,
                    stoichiometry = 1.0;
                    // if not set.
                    if (spRef.isSetStoichiometry()) {
                        stoichiometry = spRef.getStoichiometry();
                        if (((int) stoichiometry != stoichiometry) || spRef.isSetStoichiometryMath()) {
                            throw new SBMLImportException("Non-integer stoichiometry ('" + stoichiometry + "' for product '" + sbmlProductSpId + "' in reaction '" + sbmlRxn.getId() + "') or stoichiometryMath not handled in VCell at this time.", Category.NON_INTEGER_STOICH);
                        // logger.sendMessage(VCLogger.Priority.HighPriority,
                        // VCLogger.ErrorType.ReactionError,
                        // "Non-integer stoichiometry or stoichiometryMath not handled in VCell at this time.");
                        }
                    }
                } else {
                    if (spRef.isSetStoichiometry()) {
                        stoichiometry = spRef.getStoichiometry();
                        if (((int) stoichiometry != stoichiometry) || spRef.isSetStoichiometryMath()) {
                            throw new SBMLImportException("Non-integer stoichiometry ('" + stoichiometry + "' for product '" + sbmlProductSpId + "' in reaction '" + sbmlRxn.getId() + "') or stoichiometryMath not handled in VCell at this time.", Category.NON_INTEGER_STOICH);
                        // logger.sendMessage(VCLogger.Priority.HighPriority,
                        // VCLogger.ErrorType.ReactionError,
                        // "Non-integer stoichiometry or stoichiometryMath not handled in VCell at this time.");
                        }
                    } else {
                        throw new SBMLImportException("This is a SBML level 3 model, stoichiometry is not set for the product '" + sbmlProductSpId + "' and no default value can be assumed.");
                    // logger.sendMessage(VCLogger.Priority.HighPriority,
                    // VCLogger.ErrorType.ReactionError,
                    // "This is a SBML level 3 model, stoichiometry is not set for the product '"
                    // + spRef.getSpecies() +
                    // "' and no default value can be assumed.");
                    }
                }
                if (sbmlProductsHash.get(sbmlProductSpId) == null) {
                    // if sbmlProductSpId is NOT in sbmlProductsHash, add it
                    // with its stoichiometry
                    sbmlProductsHash.put(sbmlProductSpId, Integer.valueOf((int) stoichiometry));
                } else {
                    // if sbmlProductSpId IS in sbmlProductsHash, update its
                    // stoichiometry value to (existing-value-from-hash +
                    // stoichiometry) and put it back in hash
                    int intStoich = sbmlProductsHash.get(sbmlProductSpId).intValue();
                    intStoich += (int) stoichiometry;
                    sbmlProductsHash.put(sbmlProductSpId, Integer.valueOf(intStoich));
                }
            } else {
                // spRef is not in model, throw exception
                throw new SBMLImportException("Product '" + sbmlProductSpId + "' in reaction '" + sbmlRxn.getId() + "' not found as species in SBML model.");
            }
        // end - if (spRef is species in model)
        }
        // as products to vcRxn
        for (Entry<String, Integer> es : sbmlProductsHash.entrySet()) {
            SpeciesContext speciesContext = vcModel.getSpeciesContext(es.getKey());
            int stoich = es.getValue();
            vcRxn.addProduct(speciesContext, stoich);
        }
    /*
			Iterator<String> sbmlProductsIter = sbmlProductsHash.keySet()
					.iterator();
			while (sbmlProductsIter.hasNext()) {
				String sbmlProductStr = sbmlProductsIter.next();
				SpeciesContext speciesContext = vcModel
						.getSpeciesContext(sbmlProductStr);
				int stoich = sbmlProductsHash.get(sbmlProductStr).intValue();
				((SimpleReaction) vcRxn).addProduct(speciesContext, stoich);
			}
			*/
    // proxy.addProducts(sbmlProductsHash);
    }
    // modifiers
    for (int j = 0; j < (int) sbmlRxn.getNumModifiers(); j++) {
        ModifierSpeciesReference spRef = sbmlRxn.getModifier(j);
        String sbmlSpId = spRef.getSpecies();
        if (sbmlModel.getSpecies(sbmlSpId) != null) {
            // check if this modifier species is preesent in vcRxn (could
            // have been added as reactamt/product/catalyst).
            // If alreay a catalyst in vcRxn, do nothing
            ArrayList<ReactionParticipant> vcRxnParticipants = getVCReactionParticipantsFromSymbol(vcRxn, sbmlSpId);
            SpeciesContext speciesContext = vcModel.getSpeciesContext(sbmlSpId);
            if (vcRxnParticipants == null || vcRxnParticipants.size() == 0) {
                // If not in reactionParticipantList of vcRxn, add as
                // catalyst.
                vcRxn.addCatalyst(speciesContext);
            } else {
                for (ReactionParticipant rp : vcRxnParticipants) {
                    if (rp instanceof Reactant || rp instanceof Product) {
                        // If already a reactant or product in vcRxn, add
                        // warning to localIssuesList, don't do anything
                        localIssueList.add(new Issue(speciesContext, issueContext, IssueCategory.SBMLImport_Reaction, "Species " + speciesContext.getName() + " was already added as a reactant and/or product to " + vcRxn.getName() + "; Cannot add it as a catalyst also.", Issue.SEVERITY_INFO));
                        break;
                    }
                }
            }
        } else {
            // spRef is not in model, throw exception
            throw new SBMLImportException("Modifier '" + sbmlSpId + "' in reaction '" + sbmlRxn.getId() + "' not found as species in SBML model.");
        }
    // end - if (spRef is species in model)
    }
// end - for modifiers
}

Example 4 with SpeciesReference

use of org.sbml.jsbml.SpeciesReference in project vcell by virtualcell.

the class SBMLImporter method addReactionParticipants.

/**
 * addReactionParticipant : Adds reactants and products and modifiers to a
 * reaction. Input args are the sbml reaction, vc reaction This method was
 * created mainly to handle reactions where there are reactants and/or
 * products that appear multiple times in a reaction. Virtual Cell now
 * allows the import of such reactions.
 */
private void addReactionParticipants(org.sbml.jsbml.Reaction sbmlRxn, ReactionStep vcRxn, Map<String, String> sbmlToVclNameMap) throws Exception {
    Model vcModel = vcBioModel.getSimulationContext(0).getModel();
    // if (!(vcRxn instanceof FluxReaction)) {
    if (true) {
        // reactants in sbmlRxn
        HashMap<String, Integer> sbmlReactantsHash = new HashMap<String, Integer>();
        for (int j = 0; j < (int) sbmlRxn.getNumReactants(); j++) {
            SpeciesReference spRef = sbmlRxn.getReactant(j);
            String sbmlReactantSpId = spRef.getSpecies();
            if (sbmlModel.getSpecies(sbmlReactantSpId) != null) {
                // check
                // if
                // spRef
                // is in
                // sbml
                // model
                // If stoichiometry of speciesRef is not an integer, it is
                // not handled in the VCell at this time; no point going
                // further
                double stoichiometry = 0.0;
                if (level < 3) {
                    // for SBML models < L3, default
                    // stoichiometry is 1, if field is not
                    // set.
                    // default value of stoichiometry,
                    stoichiometry = 1.0;
                    // if not set.
                    if (spRef.isSetStoichiometry()) {
                        stoichiometry = spRef.getStoichiometry();
                        if (((int) stoichiometry != stoichiometry) || spRef.isSetStoichiometryMath()) {
                            throw new SBMLImportException("Non-integer stoichiometry ('" + stoichiometry + "' for reactant '" + sbmlReactantSpId + "' in reaction '" + sbmlRxn.getId() + "') or stoichiometryMath not handled in VCell at this time.", Category.NON_INTEGER_STOICH);
                        // logger.sendMessage(VCLogger.Priority.HighPriority,
                        // VCLogger.ErrorType.ReactionError,
                        // "Non-integer stoichiometry or stoichiometryMath not handled in VCell at this time.");
                        }
                    }
                } else {
                    if (spRef.isSetStoichiometry()) {
                        stoichiometry = spRef.getStoichiometry();
                        if (((int) stoichiometry != stoichiometry) || spRef.isSetStoichiometryMath()) {
                            throw new SBMLImportException("Non-integer stoichiometry ('" + stoichiometry + "' for reactant '" + sbmlReactantSpId + "' in reaction '" + sbmlRxn.getId() + "') or stoichiometryMath not handled in VCell at this time.", Category.NON_INTEGER_STOICH);
                        // logger.sendMessage(VCLogger.Priority.HighPriority,
                        // VCLogger.ErrorType.ReactionError,
                        // "Non-integer stoichiometry or stoichiometryMath not handled in VCell at this time.");
                        // logger.sendMessage(VCLogger.Priority.HighPriority,
                        // VCLogger.ErrorType.ReactionError,
                        // "Non-integer stoichiometry or stoichiometryMath not handled in VCell at this time.");
                        }
                    } else {
                        throw new SBMLImportException("This is a SBML level 3 model, stoichiometry is not set for the reactant '" + sbmlReactantSpId + "' and no default value can be assumed.");
                    // logger.sendMessage(VCLogger.Priority.HighPriority,
                    // VCLogger.ErrorType.ReactionError,
                    // "This is a SBML level 3 model, stoichiometry is not set for the reactant '"
                    // + spRef.getSpecies() +
                    // "' and no default value can be assumed.");
                    }
                }
                if (sbmlReactantsHash.get(sbmlReactantSpId) == null) {
                    // if sbmlReactantSpId is NOT in sbmlReactantsHash, add
                    // it with its stoichiometry
                    sbmlReactantsHash.put(sbmlReactantSpId, Integer.valueOf((int) stoichiometry));
                } else {
                    // if sbmlReactantSpId IS in sbmlReactantsHash, update
                    // its stoichiometry value to (existing-from-hash +
                    // stoichiometry) and put it back in hash
                    int intStoich = sbmlReactantsHash.get(sbmlReactantSpId).intValue();
                    intStoich += (int) stoichiometry;
                    sbmlReactantsHash.put(sbmlReactantSpId, Integer.valueOf(intStoich));
                }
            } else {
                // spRef is not in model, throw exception
                throw new SBMLImportException("Reactant '" + sbmlReactantSpId + "' in reaction '" + sbmlRxn.getId() + "' not found as species in SBML model.");
            }
        // end - if (spRef is species in model)
        }
        // sbmlReactionParticipantsHash as reactants to vcRxn
        for (Entry<String, Integer> es : sbmlReactantsHash.entrySet()) {
            String sbmlReactantSpId = es.getKey();
            String vcSpeciesName = sbmlReactantSpId;
            if (sbmlToVclNameMap.get(sbmlReactantSpId) != null) {
                vcSpeciesName = sbmlToVclNameMap.get(sbmlReactantSpId);
            }
            SpeciesContext speciesContext = vcModel.getSpeciesContext(vcSpeciesName);
            int stoich = es.getValue();
            vcRxn.addReactant(speciesContext, stoich);
        }
        /*
			Iterator<String> sbmlReactantsIter = sbmlReactantsHash.keySet()
					.iterator();
			while (sbmlReactantsIter.hasNext()) {
				String sbmlReactantStr = sbmlReactantsIter.next();
				SpeciesContext speciesContext = vcModel
						.getSpeciesContext(sbmlReactantStr);
				int stoich = sbmlReactantsHash.get(sbmlReactantStr).intValue();
				((SimpleReaction) vcRxn).addReactant(speciesContext, stoich);
			}
			*/
        // products in sbmlRxn
        HashMap<String, Integer> sbmlProductsHash = new HashMap<String, Integer>();
        for (int j = 0; j < (int) sbmlRxn.getNumProducts(); j++) {
            SpeciesReference spRef = sbmlRxn.getProduct(j);
            String sbmlProductSpId = spRef.getSpecies();
            if (sbmlModel.getSpecies(sbmlProductSpId) != null) {
                /* check if spRef is in sbml model
					If stoichiometry of speciesRef is not an integer, it is
					not handled in the VCell at this time; no point going
					further */
                double stoichiometry = 0.0;
                if (level < 3) {
                    // for sBML models < L3, default
                    // stoichiometry is 1, if field is not
                    // set.
                    // default value of stoichiometry,
                    stoichiometry = 1.0;
                    // if not set.
                    if (spRef.isSetStoichiometry()) {
                        stoichiometry = spRef.getStoichiometry();
                        if (((int) stoichiometry != stoichiometry) || spRef.isSetStoichiometryMath()) {
                            throw new SBMLImportException("Non-integer stoichiometry ('" + stoichiometry + "' for product '" + sbmlProductSpId + "' in reaction '" + sbmlRxn.getId() + "') or stoichiometryMath not handled in VCell at this time.", Category.NON_INTEGER_STOICH);
                        // logger.sendMessage(VCLogger.Priority.HighPriority,
                        // VCLogger.ErrorType.ReactionError,
                        // "Non-integer stoichiometry or stoichiometryMath not handled in VCell at this time.");
                        }
                    }
                } else {
                    if (spRef.isSetStoichiometry()) {
                        stoichiometry = spRef.getStoichiometry();
                        if (((int) stoichiometry != stoichiometry) || spRef.isSetStoichiometryMath()) {
                            throw new SBMLImportException("Non-integer stoichiometry ('" + stoichiometry + "' for product '" + sbmlProductSpId + "' in reaction '" + sbmlRxn.getId() + "') or stoichiometryMath not handled in VCell at this time.", Category.NON_INTEGER_STOICH);
                        // logger.sendMessage(VCLogger.Priority.HighPriority,
                        // VCLogger.ErrorType.ReactionError,
                        // "Non-integer stoichiometry or stoichiometryMath not handled in VCell at this time.");
                        }
                    } else {
                        throw new SBMLImportException("This is a SBML level 3 model, stoichiometry is not set for the product '" + sbmlProductSpId + "' and no default value can be assumed.");
                    // logger.sendMessage(VCLogger.Priority.HighPriority,
                    // VCLogger.ErrorType.ReactionError,
                    // "This is a SBML level 3 model, stoichiometry is not set for the product '"
                    // + spRef.getSpecies() +
                    // "' and no default value can be assumed.");
                    }
                }
                if (sbmlProductsHash.get(sbmlProductSpId) == null) {
                    // if sbmlProductSpId is NOT in sbmlProductsHash, add it
                    // with its stoichiometry
                    sbmlProductsHash.put(sbmlProductSpId, Integer.valueOf((int) stoichiometry));
                } else {
                    // if sbmlProductSpId IS in sbmlProductsHash, update its
                    // stoichiometry value to (existing-value-from-hash +
                    // stoichiometry) and put it back in hash
                    int intStoich = sbmlProductsHash.get(sbmlProductSpId).intValue();
                    intStoich += (int) stoichiometry;
                    sbmlProductsHash.put(sbmlProductSpId, Integer.valueOf(intStoich));
                }
            } else {
                // spRef is not in model, throw exception
                throw new SBMLImportException("Product '" + sbmlProductSpId + "' in reaction '" + sbmlRxn.getId() + "' not found as species in SBML model.");
            }
        // end - if (spRef is species in model)
        }
        // as products to vcRxn
        for (Entry<String, Integer> es : sbmlProductsHash.entrySet()) {
            String sbmlProductSpId = es.getKey();
            String vcSpeciesName = sbmlProductSpId;
            if (sbmlToVclNameMap.get(sbmlProductSpId) != null) {
                vcSpeciesName = sbmlToVclNameMap.get(sbmlProductSpId);
            }
            SpeciesContext speciesContext = vcModel.getSpeciesContext(vcSpeciesName);
            int stoich = es.getValue();
            vcRxn.addProduct(speciesContext, stoich);
        }
    /*
			Iterator<String> sbmlProductsIter = sbmlProductsHash.keySet()
					.iterator();
			while (sbmlProductsIter.hasNext()) {
				String sbmlProductStr = sbmlProductsIter.next();
				SpeciesContext speciesContext = vcModel
						.getSpeciesContext(sbmlProductStr);
				int stoich = sbmlProductsHash.get(sbmlProductStr).intValue();
				((SimpleReaction) vcRxn).addProduct(speciesContext, stoich);
			}
			*/
    // proxy.addProducts(sbmlProductsHash);
    }
    // modifiers
    for (int j = 0; j < (int) sbmlRxn.getNumModifiers(); j++) {
        ModifierSpeciesReference spRef = sbmlRxn.getModifier(j);
        String sbmlSpId = spRef.getSpecies();
        String vcSpeciesName = sbmlSpId;
        if (sbmlToVclNameMap.get(sbmlSpId) != null) {
            vcSpeciesName = sbmlToVclNameMap.get(sbmlSpId);
        }
        if (sbmlModel.getSpecies(sbmlSpId) != null) {
            // check if this modifier species is preesent in vcRxn (could
            // have been added as reactamt/product/catalyst).
            // If alreay a catalyst in vcRxn, do nothing
            ArrayList<ReactionParticipant> vcRxnParticipants = getVCReactionParticipantsFromSymbol(vcRxn, vcSpeciesName);
            SpeciesContext speciesContext = vcModel.getSpeciesContext(vcSpeciesName);
            if (vcRxnParticipants == null || vcRxnParticipants.size() == 0) {
                // If not in reactionParticipantList of vcRxn, add as
                // catalyst.
                vcRxn.addCatalyst(speciesContext);
            } else {
                for (ReactionParticipant rp : vcRxnParticipants) {
                    if (rp instanceof Reactant || rp instanceof Product) {
                        // If already a reactant or product in vcRxn, add
                        // warning to localIssuesList, don't do anything
                        localIssueList.add(new Issue(speciesContext, issueContext, IssueCategory.SBMLImport_Reaction, "Species " + speciesContext.getName() + " was already added as a reactant and/or product to " + vcRxn.getName() + "; Cannot add it as a catalyst also.", Issue.SEVERITY_INFO));
                        break;
                    }
                }
            }
        } else {
            // spRef is not in model, throw exception
            throw new SBMLImportException("Modifier '" + sbmlSpId + "' in reaction '" + sbmlRxn.getId() + "' not found as species in SBML model.");
        }
    // end - if (spRef is species in model)
    }
// end - for modifiers
}