Examples with ParticleMolecularTypePattern cbit.vcell.math.ParticleMolecularTypePattern used on opensource projects

Example 1 with ParticleMolecularTypePattern

use of cbit.vcell.math.ParticleMolecularTypePattern in project vcell by virtualcell.

the class NFsimXMLWriter method writeNFsimXML.

public static Element writeNFsimXML(SimulationTask origSimTask, long randomSeed, NFsimSimulationOptions nfsimSimulationOptions, boolean bUseLocationMarks) throws SolverException {
    try {
        System.out.println("VCML ORIGINAL .... START\n" + origSimTask.getSimulation().getMathDescription().getVCML_database() + "\nVCML ORIGINAL .... END\n====================\n");
    } catch (MathException e1) {
        // TODO Auto-generated catch block
        e1.printStackTrace();
    }
    SimulationTask clonedSimTask = null;
    try {
        clonedSimTask = (SimulationTask) BeanUtils.cloneSerializable(origSimTask);
    } catch (Exception eee) {
        throw new SolverException("failed to clone mathDescription while preparing NFSim input: " + eee.getMessage(), eee);
    }
    MathDescription clonedMathDesc = clonedSimTask.getSimulation().getMathDescription();
    if (bUseLocationMarks) {
        try {
            // 
            // get list of Compartment Names (stored in locations).
            // 
            ArrayList<String> locations = new ArrayList<String>();
            Enumeration<Variable> varEnum = clonedMathDesc.getVariables();
            ArrayList<VolumeParticleSpeciesPattern> volumeParticleSpeciesPatterns = new ArrayList<VolumeParticleSpeciesPattern>();
            while (varEnum.hasMoreElements()) {
                Variable var = varEnum.nextElement();
                if (var instanceof VolumeParticleSpeciesPattern) {
                    VolumeParticleSpeciesPattern speciesPattern = (VolumeParticleSpeciesPattern) var;
                    if (!locations.contains(speciesPattern.getLocationName())) {
                        locations.add(speciesPattern.getLocationName());
                    }
                    volumeParticleSpeciesPatterns.add(speciesPattern);
                }
            }
            // 
            for (ParticleMolecularType particleMolecularType : clonedMathDesc.getParticleMolecularTypes()) {
                String pmcLocationName = RbmUtils.SiteStruct;
                String pmcLocationId = particleMolecularType.getName() + "_" + RbmUtils.SiteStruct;
                ParticleMolecularComponent locationComponent = new ParticleMolecularComponent(pmcLocationId, pmcLocationName);
                for (String location : locations) {
                    locationComponent.addComponentStateDefinition(new ParticleComponentStateDefinition(location));
                }
                particleMolecularType.insertMolecularComponent(0, locationComponent);
                String pmcMarkName = RbmUtils.SiteProduct;
                String pmcMarkId = particleMolecularType.getName() + "_" + RbmUtils.SiteProduct;
                ParticleMolecularComponent markComponent = new ParticleMolecularComponent(pmcMarkId, pmcMarkName);
                markComponent.addComponentStateDefinition(new ParticleComponentStateDefinition("0"));
                markComponent.addComponentStateDefinition(new ParticleComponentStateDefinition("1"));
                particleMolecularType.insertMolecularComponent(1, markComponent);
            }
            // 
            for (VolumeParticleSpeciesPattern speciesPattern : volumeParticleSpeciesPatterns) {
                for (ParticleMolecularTypePattern molTypePattern : speciesPattern.getParticleMolecularTypePatterns()) {
                    // 
                    // add location component to pattern ... state=<location>
                    // 
                    {
                        final ParticleMolecularComponent locationComponentDefinition = molTypePattern.getMolecularType().getComponentList().get(0);
                        ParticleMolecularComponentPattern locationPattern = new ParticleMolecularComponentPattern(locationComponentDefinition);
                        ParticleComponentStateDefinition locationStateDefinition = null;
                        for (ParticleComponentStateDefinition stateDef : locationComponentDefinition.getComponentStateDefinitions()) {
                            if (stateDef.getName().equals(speciesPattern.getLocationName())) {
                                locationStateDefinition = stateDef;
                            }
                        }
                        ParticleComponentStatePattern locationStatePattern = new ParticleComponentStatePattern(locationStateDefinition);
                        locationPattern.setComponentStatePattern(locationStatePattern);
                        locationPattern.setBondType(ParticleBondType.None);
                        locationPattern.setBondId(-1);
                        molTypePattern.insertMolecularComponentPattern(0, locationPattern);
                    }
                    // 
                    // add mark component to pattern ... state="0" (for observables and reactants ... later we will clone and use "1" for products).
                    {
                        final ParticleMolecularComponent markComponentDefinition = molTypePattern.getMolecularType().getComponentList().get(1);
                        ParticleMolecularComponentPattern markPattern = new ParticleMolecularComponentPattern(markComponentDefinition);
                        final int clearStateIndex = 0;
                        final int setStateIndex = 1;
                        ParticleComponentStateDefinition markStateClearedDefinition = markComponentDefinition.getComponentStateDefinitions().get(clearStateIndex);
                        ParticleComponentStatePattern markStatePattern = new ParticleComponentStatePattern(markStateClearedDefinition);
                        markPattern.setComponentStatePattern(markStatePattern);
                        markPattern.setBondType(ParticleBondType.None);
                        markPattern.setBondId(-1);
                        molTypePattern.insertMolecularComponentPattern(1, markPattern);
                    }
                }
            }
            // 
            // when processing ParticleJumpProcesses, we add a new "product" species pattern (by cloning the original speciesPattern)
            // and setting the mark site to "1", change name to name+"_PRODUCT", and add to math model if it doesn't already exist.
            // 
            // cloned the "standard" reactant/observable speciesPattern, set the mark for all molecules, and add to mathDesc.
            // 
            CompartmentSubDomain subDomain = (CompartmentSubDomain) clonedMathDesc.getSubDomains().nextElement();
            for (ParticleJumpProcess particleJumpProcess : subDomain.getParticleJumpProcesses()) {
                for (Action action : particleJumpProcess.getActions()) {
                    if (action.getOperation().equals(Action.ACTION_CREATE)) {
                        VolumeParticleSpeciesPattern volumeParticleSpeciesPattern = (VolumeParticleSpeciesPattern) action.getVar();
                        String newSpeciesPatternName = volumeParticleSpeciesPattern.getName() + "_" + particleJumpProcess.getName();
                        VolumeParticleSpeciesPattern productPattern = new VolumeParticleSpeciesPattern(volumeParticleSpeciesPattern, newSpeciesPatternName);
                        // VolumeParticleSpeciesPattern productPattern = (VolumeParticleSpeciesPattern) BeanUtils.cloneSerializable(volumeParticleSpeciesPattern);
                        for (ParticleMolecularTypePattern productMolTypePattern : productPattern.getParticleMolecularTypePatterns()) {
                            ParticleComponentStateDefinition markSet = productMolTypePattern.getMolecularType().getComponentList().get(1).getComponentStateDefinitions().get(1);
                            productMolTypePattern.getMolecularComponentPatternList().get(1).setComponentStatePattern(new ParticleComponentStatePattern(markSet));
                        }
                        System.out.println(productPattern.getName());
                        if (clonedMathDesc.getVariable(productPattern.getName()) == null) {
                            clonedMathDesc.addVariable(productPattern);
                        }
                        action.setVar(productPattern);
                    }
                }
            }
            try {
                System.out.println("===============================\n ----------- VCML HACKED .... START\n" + clonedMathDesc.getVCML_database() + "\nVCML HACKED .... END\n====================\n");
            } catch (MathException e1) {
                // TODO Auto-generated catch block
                e1.printStackTrace();
            }
        } catch (Exception e) {
            throw new SolverException("failed to apply location mark transformation: " + e.getMessage(), e);
        }
    }
    Element sbmlElement = new Element("sbml");
    Element modelElement = new Element("model");
    modelElement.setAttribute("id", "nameless");
    SimulationSymbolTable simulationSymbolTable = new SimulationSymbolTable(clonedSimTask.getSimulation(), clonedSimTask.getSimulationJob().getJobIndex());
    Element listOfParametersElement = getListOfParameters(clonedMathDesc, simulationSymbolTable);
    Element listOfMoleculeTypesElement = getListOfMoleculeTypes(clonedMathDesc);
    Element listOfSpeciesElement = getListOfSpecies(clonedMathDesc, simulationSymbolTable);
    CompartmentSubDomain compartmentSubDomain = (CompartmentSubDomain) clonedMathDesc.getSubDomains().nextElement();
    Element listOfReactionRules = new Element("ListOfReactionRules");
    for (int reactionRuleIndex = 0; reactionRuleIndex < compartmentSubDomain.getParticleJumpProcesses().size(); reactionRuleIndex++) {
        ParticleJumpProcess particleJumpProcess = compartmentSubDomain.getParticleJumpProcesses().get(reactionRuleIndex);
        MathRuleFactory mathRuleFactory = new MathRuleFactory();
        MathRuleEntry rule = mathRuleFactory.createRuleEntry(particleJumpProcess, reactionRuleIndex);
        RuleAnalysisReport report = RuleAnalysis.analyze(rule, true);
        // remember, we have to add RateLaw
        Element reactionRuleElement = RuleAnalysis.getNFSimXML(rule, report);
        // ArrayList<MolecularTypeOfReactionParticipant> currentReactantElementsOfReaction = new ArrayList<MolecularTypeOfReactionParticipant>();
        // ArrayList<ComponentOfMolecularTypeOfReactionParticipant> currentComponentOfReactantElementsOfReaction = new ArrayList<ComponentOfMolecularTypeOfReactionParticipant>();
        // ArrayList<MolecularTypeOfReactionParticipant> currentProductElementsOfReaction = new ArrayList<MolecularTypeOfReactionParticipant>();
        // ArrayList<ComponentOfMolecularTypeOfReactionParticipant> currentComponentOfProductElementsOfReaction = new ArrayList<ComponentOfMolecularTypeOfReactionParticipant>();
        // currentMappingOfReactionParticipants.clear();
        // reactionProductBondSites.clear();
        // reactionReactantBondSites.clear();
        // 
        // Element reactionRuleElement = new Element("ReactionRule");
        // String reactionRuleID = "RR" + (reactionRuleIndex + 1);
        // reactionRuleElement.setAttribute("id",reactionRuleID);
        // reactionRuleElement.setAttribute("name",particleJumpProcess.getName());
        // reactionRuleElement.setAttribute("symmetry_factor","1");
        // reactionRule.resolveBonds();
        // 
        // ArrayList<VolumeParticleSpeciesPattern> selectedPatterns = new ArrayList<VolumeParticleSpeciesPattern>();
        // for (ParticleVariable particleVariable : particleJumpProcess.getParticleVariables()){
        // if (!(particleVariable instanceof VolumeParticleSpeciesPattern)){
        // throw new SolverException("expecting only "+VolumeParticleSpeciesPattern.class.getSimpleName()+"s for "+ParticleJumpProcess.class.getSimpleName()+" "+particleJumpProcess.getName());
        // }
        // selectedPatterns.add((VolumeParticleSpeciesPattern) particleVariable);
        // }
        // ArrayList<VolumeParticleSpeciesPattern> createdPatterns = new ArrayList<VolumeParticleSpeciesPattern>();
        // HashSet<VolumeParticleSpeciesPattern> destroyedPatterns = new HashSet<VolumeParticleSpeciesPattern>();
        // for (Action action : particleJumpProcess.getActions()){
        // if (!(action.getVar() instanceof VolumeParticleSpeciesPattern)){
        // throw new SolverException("expecting only "+VolumeParticleSpeciesPattern.class.getSimpleName()+"s for "+ParticleJumpProcess.class.getSimpleName()+" "+particleJumpProcess.getName());
        // }
        // if (action.getOperation().equals(Action.ACTION_CREATE)){
        // createdPatterns.add((VolumeParticleSpeciesPattern) action.getVar());
        // }else if (action.getOperation().equals(Action.ACTION_DESTROY)){
        // destroyedPatterns.add((VolumeParticleSpeciesPattern) action.getVar());
        // }else{
        // throw new RuntimeException("unexpected action operation "+action.getOperation()+" for jump process "+particleJumpProcess.getName());
        // }
        // }
        // 
        // Element listOfReactantPatternsElement = new Element("ListOfReactantPatterns");
        // for(int reactantPatternIndex=0; reactantPatternIndex < selectedPatterns.size(); reactantPatternIndex++) {
        // VolumeParticleSpeciesPattern reactantSpeciesPattern = selectedPatterns.get(reactantPatternIndex);
        // String reactantPatternID = "RP" + (reactantPatternIndex + 1);
        // patternReactantBondSites.clear();
        // Element reactantPatternElement = getReactionParticipantPattern1(reactionRuleID, reactantPatternID, reactantSpeciesPattern,
        // currentReactantElementsOfReaction, currentComponentOfReactantElementsOfReaction, "ReactantPattern");
        // listOfReactantPatternsElement.addContent(reactantPatternElement);
        // reactionReactantBondSites.addAll(patternReactantBondSites);
        // }
        // reactionRuleElement.addContent(listOfReactantPatternsElement);
        // 
        // Element listOfProductPatternsElement = new Element("ListOfProductPatterns");
        // ArrayList<VolumeParticleSpeciesPattern> productSpeciesPatterns = new ArrayList<VolumeParticleSpeciesPattern>(selectedPatterns);
        // productSpeciesPatterns.removeAll(destroyedPatterns);
        // productSpeciesPatterns.addAll(createdPatterns);
        // // for products, add all "created" species from Actions and all "particles" that are selected but not destroyed
        // for(int productPatternIndex=0; productPatternIndex < productSpeciesPatterns.size(); productPatternIndex++) {
        // VolumeParticleSpeciesPattern productSpeciesPattern = productSpeciesPatterns.get(productPatternIndex);
        // String productPatternID = "PP" + (productPatternIndex + 1);
        // patternProductBondSites.clear();
        // Element productPatternElement = getReactionParticipantPattern1(reactionRuleID, productPatternID, productSpeciesPattern,
        // currentProductElementsOfReaction, currentComponentOfProductElementsOfReaction, "ProductPattern");
        // listOfProductPatternsElement.addContent(productPatternElement);
        // reactionProductBondSites.addAll(patternProductBondSites);
        // }
        // reactionRuleElement.addContent(listOfProductPatternsElement);
        // <RateLaw id="RR1_RateLaw" type="Ele" totalrate="0">
        // <ListOfRateConstants>
        // <RateConstant value="kon"/>
        // </ListOfRateConstants>
        // </RateLaw>
        Element rateLawElement = new Element("RateLaw");
        rateLawElement.setAttribute("id", RuleAnalysis.getID(rule));
        String rateConstantValue = null;
        JumpProcessRateDefinition particleProbabilityRate = particleJumpProcess.getParticleRateDefinition();
        if (particleProbabilityRate.getExpressions().length > 0) {
            JumpProcessRateDefinition particleRateDefinition = particleJumpProcess.getParticleRateDefinition();
            Expression expression = null;
            if (particleRateDefinition instanceof MacroscopicRateConstant) {
                expression = ((MacroscopicRateConstant) particleProbabilityRate).getExpression();
            } else {
                throw new SolverException("ParticleRateDefinition type " + particleRateDefinition.getClass().getSimpleName() + " not supported");
            }
            rateConstantValue = expression.infixBng();
            // all rates constants are being flattened and given reserved names
            Expression substitutedValExpr = null;
            try {
                substitutedValExpr = simulationSymbolTable.substituteFunctions(expression);
            } catch (MathException | ExpressionException e) {
                e.printStackTrace(System.out);
                throw new SolverException("ParticleJumpProcess " + particleJumpProcess.getName() + " substitution failed : exp = \"" + expression.infix() + "\": " + e.getMessage());
            }
            Double value = null;
            try {
                value = substitutedValExpr.evaluateConstant();
                Element parameterElement = new Element("Parameter");
                String id = "K_reserved_" + reactionRuleIndex;
                parameterElement.setAttribute("id", id);
                if (value != null) {
                    parameterElement.setAttribute("type", "Constant");
                    parameterElement.setAttribute("value", value.toString());
                    parameterElement.addContent(new Comment(rateConstantValue));
                    rateConstantValue = id;
                    listOfParametersElement.addContent(parameterElement);
                }
            } catch (ExpressionException e) {
                System.out.println("ParticleJumpProcess " + particleJumpProcess.getName() + " = " + substitutedValExpr.infix() + " does not have a constant value");
            }
        }
        if (isFunction(rateConstantValue, clonedMathDesc, simulationSymbolTable)) {
            rateLawElement.setAttribute("type", "Function");
            rateLawElement.setAttribute("totalrate", "0");
            rateLawElement.setAttribute("name", rateConstantValue);
        } else {
            rateLawElement.setAttribute("type", "Ele");
            rateLawElement.setAttribute("totalrate", "0");
            Element listOfRateConstantsElement = new Element("ListOfRateConstants");
            Element rateConstantElement = new Element("RateConstant");
            // System.out.println(" --- " + particleJumpProcess.getParticleRateDefinition().getExpressions());
            if (particleProbabilityRate.getExpressions().length > 0) {
                rateConstantElement.setAttribute("value", rateConstantValue);
            }
            listOfRateConstantsElement.addContent(rateConstantElement);
            rateLawElement.addContent(listOfRateConstantsElement);
        }
        reactionRuleElement.addContent(rateLawElement);
        // //  <Map>
        // //    <MapItem sourceID="RR1_RP1_M1" targetID="RR1_PP1_M1"/>
        // //    <MapItem sourceID="RR1_RP1_M1_C1" targetID="RR1_PP1_M1_C1"/>
        // //    <MapItem sourceID="RR1_RP1_M1_C2" targetID="RR1_PP1_M1_C2"/>
        // //    <MapItem sourceID="RR1_RP2_M1" targetID="RR1_PP1_M2"/>
        // //    <MapItem sourceID="RR1_RP2_M1_C1" targetID="RR1_PP1_M2_C1"/>
        // //  </Map>
        // Element mapElement = new Element("Map");
        // System.out.println("----------------------------------------------------------------------");
        // for(MolecularTypeOfReactionParticipant p : currentReactantElementsOfReaction) {
        // System.out.println(p.moleculeName + ", " + p.elementID);
        // }
        // for(ComponentOfMolecularTypeOfReactionParticipant c : currentComponentOfReactantElementsOfReaction) {
        // System.out.println(c.moleculeName + ", " + c.componentName + ", " + c.elementID);
        // }
        // System.out.println("----------------------------------------------------------------------");
        // for(MolecularTypeOfReactionParticipant p : currentProductElementsOfReaction) {
        // System.out.println(p.moleculeName + ", " + p.elementID);
        // }
        // for(ComponentOfMolecularTypeOfReactionParticipant c : currentComponentOfProductElementsOfReaction) {
        // System.out.println(c.moleculeName + ", " + c.componentName + ", " + c.elementID);
        // }
        // System.out.println("----------------------------------------------------------------------");
        // 
        // List<MolecularTypeOfReactionParticipant> cloneOfReactants = new ArrayList<MolecularTypeOfReactionParticipant>(currentReactantElementsOfReaction);
        // List<MolecularTypeOfReactionParticipant> cloneOfProducts = new ArrayList<MolecularTypeOfReactionParticipant>(currentProductElementsOfReaction);
        // for(Iterator<MolecularTypeOfReactionParticipant> itReactant = cloneOfReactants.iterator(); itReactant.hasNext();) {	// participants
        // MolecularTypeOfReactionParticipant reactant = itReactant.next();
        // boolean foundProduct = false;
        // for(Iterator<MolecularTypeOfReactionParticipant> itProduct = cloneOfProducts.iterator(); itProduct.hasNext();) {
        // MolecularTypeOfReactionParticipant product = itProduct.next();
        // if(reactant.find(product)) {
        // MappingOfReactionParticipants m = new MappingOfReactionParticipants(reactant.elementID, product.elementID, "");
        // currentMappingOfReactionParticipants.add(m );
        // itProduct.remove();
        // foundProduct = true;
        // break;		// we exit inner loop if we find a match for current reactant
        // }
        // }
        // if(foundProduct == false) {
        // System.out.println("Did not found a match for reactant " + reactant.moleculeName + ", " + reactant.elementID);
        // }
        // itReactant.remove();		// found or not, we remove the reactant
        // }
        // if(!currentProductElementsOfReaction.isEmpty()) {
        // for(MolecularTypeOfReactionParticipant p : currentProductElementsOfReaction) {
        // System.out.println("Did not found a match for product " + p.moleculeName + ", " + p.elementID);
        // }
        // }
        // for(Iterator<ComponentOfMolecularTypeOfReactionParticipant> itReactant = currentComponentOfReactantElementsOfReaction.iterator(); itReactant.hasNext();) {	// components
        // ComponentOfMolecularTypeOfReactionParticipant reactant = itReactant.next();
        // boolean foundProduct = false;
        // for(Iterator<ComponentOfMolecularTypeOfReactionParticipant> itProduct = currentComponentOfProductElementsOfReaction.iterator(); itProduct.hasNext();) {
        // ComponentOfMolecularTypeOfReactionParticipant product = itProduct.next();
        // String state = "";
        // if(reactant.find(product)) {
        // if(!reactant.state.equals(product.state)) {
        // state = product.state;
        // }
        // MappingOfReactionParticipants m = new MappingOfReactionParticipants(reactant.elementID, product.elementID, state);
        // currentMappingOfReactionParticipants.add(m );
        // itProduct.remove();
        // foundProduct = true;
        // break;		// we exit inner loop if we find a match for current reactant
        // }
        // }
        // if(foundProduct == false) {
        // System.out.println("Did not found a match for reactant " + reactant.moleculeName + ", " + reactant.elementID);
        // }
        // itReactant.remove();		// found or not, we remove the reactant
        // }
        // if(!currentComponentOfProductElementsOfReaction.isEmpty()) {
        // for(ComponentOfMolecularTypeOfReactionParticipant p : currentComponentOfProductElementsOfReaction) {
        // System.out.println("Did not found a match for product " + p.moleculeName + ", " + p.elementID);
        // }
        // }
        // for(Iterator<MappingOfReactionParticipants> it = currentMappingOfReactionParticipants.iterator(); it.hasNext();) {
        // MappingOfReactionParticipants m = it.next();
        // Element mapItemElement = new Element("MapItem");
        // mapItemElement.setAttribute("sourceID", m.reactantElementID);
        // mapItemElement.setAttribute("targetID", m.productElementID);
        // mapElement.addContent(mapItemElement);
        // }
        // reactionRuleElement.addContent(mapElement);
        // 
        // //  <ListOfOperations>
        // //      <AddBond site1="RR1_RP1_M1_C1" site2="RR1_RP2_M1_C1"/>
        // //		<StateChange site="RR0_RP0_M0_C2" finalState="Y"/>
        // //  </ListOfOperations>
        // Element listOfOperationsElement = new Element("ListOfOperations");
        // 
        // // AddBond elements
        // // add any bond in the product which is not present in the reactant
        // Iterator<BondSites> it = patternProductBondSites.iterator();
        // while (it.hasNext()) {
        // BondSites bs = it.next();
        // String reactantS1 = MappingOfReactionParticipants.findMatchingReactant(bs.component1, currentMappingOfReactionParticipants);
        // String reactantS2 = MappingOfReactionParticipants.findMatchingReactant(bs.component2, currentMappingOfReactionParticipants);
        // // we check if the bonds in the product existed already in the reactant, in which case they were not "added" in this reaction
        // BondSites candidate = new BondSites(reactantS1, reactantS2);
        // boolean preExistent = false;
        // for(BondSites bsReactant : reactionReactantBondSites) {
        // if(bsReactant.equals(candidate)) {
        // preExistent = true;
        // break;
        // }
        // }
        // if(preExistent == true) {
        // continue;		// we don't add preexisting bonds
        // }
        // Element addBondElement = new Element("AddBond");
        // addBondElement.setAttribute("site1", reactantS1);
        // addBondElement.setAttribute("site2", reactantS2);
        // listOfOperationsElement.addContent(addBondElement);
        // }
        // // StateChange elements
        // for(Iterator<MappingOfReactionParticipants> it1 = currentMappingOfReactionParticipants.iterator(); it1.hasNext();) {
        // MappingOfReactionParticipants m = it1.next();
        // if(!m.componentFinalState.equals("")) {		// state has changed if it's different from ""
        // Element stateChangeElement = new Element("StateChange");
        // stateChangeElement.setAttribute("site", m.reactantElementID);
        // stateChangeElement.setAttribute("finalState", m.componentFinalState);
        // listOfOperationsElement.addContent(stateChangeElement);
        // }
        // }
        // // eliminate all the common entries (molecule types) in reactants and products
        // // what's left in reactants was deleted, what's left in products was added
        // List<MolecularTypeOfReactionParticipant> commonParticipants = new ArrayList<MolecularTypeOfReactionParticipant>();
        // for(Iterator<MolecularTypeOfReactionParticipant> itReactant = currentReactantElementsOfReaction.iterator(); itReactant.hasNext();) {	// participants
        // MolecularTypeOfReactionParticipant reactant = itReactant.next();
        // for(Iterator<MolecularTypeOfReactionParticipant> itProduct = currentProductElementsOfReaction.iterator(); itProduct.hasNext();) {
        // MolecularTypeOfReactionParticipant product = itProduct.next();
        // if(reactant.find(product)) {
        // // commonParticipants contains the reactant molecules with a equivalent molecule in the product (meaning they are not in the "Deleted" category)
        // commonParticipants.add(reactant);
        // itReactant.remove();
        // itProduct.remove();
        // break;		// we exit inner loop if we find a match for current reactant
        // }
        // }
        // }
        // // DeleteBond element
        // // there is no need to mention deletion of bond if the particleSpeciesPattern
        // // or the MolecularType involved in the bond are deleted as well
        // // We only keep those "Deleted" bonds which belong to the molecules (of the reactant) present in commonParticipants
        // // Both components (sites) of the bond need to have their molecules in commonParticipants
        // boolean foundMoleculeForComponent1 = false;
        // boolean foundMoleculeForComponent2 = false;
        // HashSet<BondSites> cloneOfReactantBondSites = new HashSet<BondSites>(patternReactantBondSites);
        // Iterator<BondSites> itbs = cloneOfReactantBondSites.iterator();
        // while (itbs.hasNext()) {
        // BondSites bs = itbs.next();
        // String bondComponent1MoleculeId = BondSites.extractMoleculeId(bs.component1);
        // String bondComponent2MoleculeId = BondSites.extractMoleculeId(bs.component2);
        // for(MolecularTypeOfReactionParticipant commonReactionMoleculeule : commonParticipants) {
        // String commonReactantPatternId = commonReactionMoleculeule.elementID;
        // if(bondComponent1MoleculeId.equals(commonReactantPatternId)) {
        // foundMoleculeForComponent1 = true;
        // }
        // if(bondComponent2MoleculeId.equals(commonReactantPatternId)) {
        // foundMoleculeForComponent2 = true;
        // }
        // }
        // if(!foundMoleculeForComponent1 || !foundMoleculeForComponent2) {
        // // at least one of bond's molecule is not in common, hence we don't need to report the deletion of this bond
        // itbs.remove();
        // }
        // }
        // // the clone has now all the deleted bonds whose molecules have not been deleted
        // itbs = cloneOfReactantBondSites.iterator();
        // while (itbs.hasNext()) {
        // BondSites bs = itbs.next();
        // Element addBondElement = new Element("DeleteBond");
        // addBondElement.setAttribute("site1", bs.component1);
        // addBondElement.setAttribute("site2", bs.component2);
        // listOfOperationsElement.addContent(addBondElement);
        // }
        // // Add MolecularType element
        // for(MolecularTypeOfReactionParticipant molecule : currentProductElementsOfReaction) {
        // System.out.println("created molecule: " + molecule.elementID + "' " + molecule.moleculeName);
        // Element addMolecularTypePatternElement = new Element("Add");
        // addMolecularTypePatternElement.setAttribute("id", molecule.elementID);
        // listOfOperationsElement.addContent(addMolecularTypePatternElement);
        // }
        // // Delete MolecularType element
        // // if the reactant pattern of the molecule being deleted still exists as part of the common, then we only delete the molecule
        // // if the reactant pattern of the molecule being deleted is not as part of the common, then it's gone completely and we delete the reactant pattern
        // ArrayList<String> patternsToDelete = new ArrayList<String>();
        // for(MolecularTypeOfReactionParticipant molecule : currentReactantElementsOfReaction) {
        // String reactantPatternId = molecule.extractReactantPatternId();
        // boolean found = false;
        // for(MolecularTypeOfReactionParticipant common : commonParticipants) {
        // String commonId = common.extractReactantPatternId();
        // if(reactantPatternId.equals(commonId)) {
        // found = true;
        // break;		// some other molecule of this pattern still there, we don't delete the pattern
        // }
        // }
        // if(found == true) {		// some other molecule of this pattern still there, we don't delete the pattern
        // System.out.println("deleted molecule: " + molecule.elementID + "' " + molecule.moleculeName);
        // Element addMolecularTypePatternElement = new Element("Delete");
        // addMolecularTypePatternElement.setAttribute("id", molecule.elementID);
        // addMolecularTypePatternElement.setAttribute("DeleteMolecules", "0");
        // listOfOperationsElement.addContent(addMolecularTypePatternElement);
        // } else {				// no molecule of this pattern left, we delete the pattern
        // if(patternsToDelete.contains(reactantPatternId)) {
        // // nothing to do, we're already deleting this pattern
        // break;
        // } else {
        // patternsToDelete.add(reactantPatternId);
        // System.out.println("deleted pattern: " + reactantPatternId);
        // Element addParticleSpeciesPatternElement = new Element("Delete");
        // addParticleSpeciesPatternElement.setAttribute("id", reactantPatternId);
        // addParticleSpeciesPatternElement.setAttribute("DeleteMolecules", "0");
        // listOfOperationsElement.addContent(addParticleSpeciesPatternElement);
        // }
        // }
        // }
        // reactionRuleElement.addContent(listOfOperationsElement);
        listOfReactionRules.addContent(reactionRuleElement);
    }
    Element listOfObservablesElement = getListOfObservables(clonedMathDesc);
    Element listOfFunctionsElement = getListOfFunctions(clonedMathDesc, simulationSymbolTable);
    modelElement.addContent(listOfParametersElement);
    modelElement.addContent(listOfMoleculeTypesElement);
    modelElement.addContent(listOfSpeciesElement);
    modelElement.addContent(listOfReactionRules);
    modelElement.addContent(listOfObservablesElement);
    modelElement.addContent(listOfFunctionsElement);
    sbmlElement.addContent(modelElement);
    // //		return e1;
    return sbmlElement;
}

Example 2 with ParticleMolecularTypePattern

use of cbit.vcell.math.ParticleMolecularTypePattern in project vcell by virtualcell.

the class NFsimXMLWriter method getListOfMolecules.

private static Element getListOfMolecules(String prefix0, ParticleSpeciesPattern speciesPattern, HashMap<Bond, BondSites> bondSiteMapping) throws SolverException {
    Element listOfMoleculesElement = new Element("ListOfMolecules");
    for (int moleculeIndex = 0; moleculeIndex < speciesPattern.getParticleMolecularTypePatterns().size(); moleculeIndex++) {
        ParticleMolecularTypePattern molecularTypePattern = speciesPattern.getParticleMolecularTypePatterns().get(moleculeIndex);
        Element moleculeElement = new Element("Molecule");
        String moleculeID = prefix0 + "_M" + (moleculeIndex + 1);
        moleculeElement.setAttribute("id", moleculeID);
        moleculeElement.setAttribute("name", molecularTypePattern.getMolecularType().getName());
        Element listOfComponentsElement = getListOfComponents(moleculeID, speciesPattern, molecularTypePattern, bondSiteMapping);
        if (listOfComponentsElement != null) {
            moleculeElement.addContent(listOfComponentsElement);
        }
        listOfMoleculesElement.addContent(moleculeElement);
    }
    return listOfMoleculesElement;
}

Example 3 with ParticleMolecularTypePattern

use of cbit.vcell.math.ParticleMolecularTypePattern in project vcell by virtualcell.

the class XmlReader method getVolumeParticleSpeciesPattern.

private VolumeParticleSpeciesPattern getVolumeParticleSpeciesPattern(Element param, MathDescription mathdes) throws XmlParseException {
    String name = unMangle(param.getAttributeValue(XMLTags.NameAttrTag));
    String domainStr = unMangle(param.getAttributeValue(XMLTags.DomainAttrTag));
    Domain domain = null;
    if (domainStr != null) {
        domain = new Domain(domainStr);
    }
    String location = unMangle(param.getAttributeValue(XMLTags.LocationAttrTag));
    VolumeParticleSpeciesPattern var = new VolumeParticleSpeciesPattern(name, domain, location);
    List<Element> molecularTypeList = param.getChildren(XMLTags.ParticleMolecularTypePatternTag, vcNamespace);
    for (Element molecularType : molecularTypeList) {
        ParticleMolecularTypePattern p = getParticleMolecularTypePattern(molecularType, mathdes);
        var.addMolecularTypePattern(p);
    }
    // for (Element levelElement : levelElementList) {
    return var;
}

Example 4 with ParticleMolecularTypePattern

use of cbit.vcell.math.ParticleMolecularTypePattern in project vcell by virtualcell.

the class Xmlproducer method getXML.

private Element getXML(ParticleVariable param) {
    org.jdom.Element e = null;
    if (param instanceof VolumeParticleVariable) {
        e = new org.jdom.Element(XMLTags.VolumeParticleVariableTag);
    } else if (param instanceof VolumeParticleSpeciesPattern) {
        e = new org.jdom.Element(XMLTags.VolumeParticleSpeciesPatternTag);
        String locationName = ((VolumeParticleSpeciesPattern) param).getLocationName();
        if (locationName != null) {
            e.setAttribute(XMLTags.LocationAttrTag, mangle(locationName));
        }
        for (ParticleMolecularTypePattern pp : ((VolumeParticleSpeciesPattern) param).getParticleMolecularTypePatterns()) {
            e.addContent(getXML(pp));
        }
    } else if (param instanceof MembraneParticleVariable) {
        e = new org.jdom.Element(XMLTags.MembraneParticleVariableTag);
    } else {
        System.out.println("Unexpected element" + param);
    }
    // Add atribute
    e.setAttribute(XMLTags.NameAttrTag, mangle(param.getName()));
    if (param.getDomain() != null) {
        e.setAttribute(XMLTags.DomainAttrTag, mangle(param.getDomain().getName()));
    }
    return e;
}

Example 5 with ParticleMolecularTypePattern

use of cbit.vcell.math.ParticleMolecularTypePattern in project vcell by virtualcell.

the class RulebasedMathMapping method addSpeciesPatterns.

private HashMap<SpeciesPattern, VolumeParticleSpeciesPattern> addSpeciesPatterns(Domain domain, List<ReactionRule> rrList) throws MathException {
    // Particle Molecular Types
    // 
    Model model = getSimulationContext().getModel();
    List<RbmObservable> observableList = model.getRbmModelContainer().getObservableList();
    List<MolecularType> molecularTypeList = model.getRbmModelContainer().getMolecularTypeList();
    for (MolecularType molecularType : molecularTypeList) {
        ParticleMolecularType particleMolecularType = new ParticleMolecularType(molecularType.getName());
        for (MolecularComponent molecularComponent : molecularType.getComponentList()) {
            String pmcName = molecularComponent.getName();
            String pmcId = particleMolecularType.getName() + "_" + molecularComponent.getName();
            ParticleMolecularComponent particleMolecularComponent = new ParticleMolecularComponent(pmcId, pmcName);
            for (ComponentStateDefinition componentState : molecularComponent.getComponentStateDefinitions()) {
                ParticleComponentStateDefinition pcsd = particleMolecularComponent.getComponentStateDefinition(componentState.getName());
                if (pcsd == null) {
                    particleMolecularComponent.addComponentStateDefinition(new ParticleComponentStateDefinition(componentState.getName()));
                }
            }
            particleMolecularType.addMolecularComponent(particleMolecularComponent);
        }
        if (!molecularType.isAnchorAll()) {
            List<String> anchorList = new ArrayList<>();
            for (Structure struct : molecularType.getAnchors()) {
                anchorList.add(struct.getName());
            }
            particleMolecularType.setAnchorList(anchorList);
        }
        mathDesc.addParticleMolecularType(particleMolecularType);
    }
    // 
    // Assemble list of all Species Patterns (from observables, reaction rules, and seed species).
    // 
    // linked hash set maintains insertion order
    LinkedHashMap<SpeciesPattern, Structure> speciesPatternStructureMap = new LinkedHashMap<SpeciesPattern, Structure>();
    for (RbmObservable observable : observableList) {
        for (SpeciesPattern speciesPattern : observable.getSpeciesPatternList()) {
            speciesPatternStructureMap.put(speciesPattern, observable.getStructure());
        }
    }
    for (ReactionRule reactionRule : rrList) {
        for (ReactantPattern rp : reactionRule.getReactantPatterns()) {
            speciesPatternStructureMap.put(rp.getSpeciesPattern(), rp.getStructure());
        }
        for (ProductPattern pp : reactionRule.getProductPatterns()) {
            speciesPatternStructureMap.put(pp.getSpeciesPattern(), pp.getStructure());
        }
    }
    for (SpeciesContext sc : model.getSpeciesContexts()) {
        if (!sc.hasSpeciesPattern()) {
            continue;
        }
        speciesPatternStructureMap.put(sc.getSpeciesPattern(), sc.getStructure());
    }
    // 
    // add list of unique speciesPatterns
    // 
    HashMap<String, VolumeParticleSpeciesPattern> speciesPatternVCMLMap = new HashMap<String, VolumeParticleSpeciesPattern>();
    HashMap<SpeciesPattern, VolumeParticleSpeciesPattern> speciesPatternMap = new HashMap<SpeciesPattern, VolumeParticleSpeciesPattern>();
    String speciesPatternName = "speciesPattern0";
    for (SpeciesPattern speciesPattern : speciesPatternStructureMap.keySet()) {
        VolumeParticleSpeciesPattern volumeParticleSpeciesPattern = new VolumeParticleSpeciesPattern(speciesPatternName, domain, speciesPatternStructureMap.get(speciesPattern).getName());
        for (MolecularTypePattern molecularTypePattern : speciesPattern.getMolecularTypePatterns()) {
            ParticleMolecularType particleMolecularType = mathDesc.getParticleMolecularType(molecularTypePattern.getMolecularType().getName());
            ParticleMolecularTypePattern particleMolecularTypePattern = new ParticleMolecularTypePattern(particleMolecularType);
            String participantMatchLabel = molecularTypePattern.getParticipantMatchLabel();
            if (molecularTypePattern.getParticipantMatchLabel() != null) {
                particleMolecularTypePattern.setMatchLabel(participantMatchLabel);
            }
            for (MolecularComponentPattern molecularComponentPattern : molecularTypePattern.getComponentPatternList()) {
                MolecularComponent molecularComponent = molecularComponentPattern.getMolecularComponent();
                ParticleMolecularComponent particleMolecularComponent = particleMolecularType.getMolecularComponent(molecularComponent.getName());
                ParticleMolecularComponentPattern particleMolecularComponentPattern = new ParticleMolecularComponentPattern(particleMolecularComponent);
                ComponentStatePattern componentState = molecularComponentPattern.getComponentStatePattern();
                if (componentState != null) {
                    if (componentState.isAny()) {
                        ParticleComponentStatePattern pcsp = new ParticleComponentStatePattern();
                        particleMolecularComponentPattern.setComponentStatePattern(pcsp);
                    } else {
                        String name = componentState.getComponentStateDefinition().getName();
                        ParticleComponentStateDefinition pcsd = particleMolecularComponent.getComponentStateDefinition(name);
                        // ParticleComponentStateDefinition pcsd = new ParticleComponentStateDefinition(componentState.getComponentStateDefinition().getName());
                        // particleMolecularComponent.addComponentStateDefinition(pcsd);
                        ParticleComponentStatePattern pcsp = new ParticleComponentStatePattern(pcsd);
                        particleMolecularComponentPattern.setComponentStatePattern(pcsp);
                    }
                } else {
                    ParticleComponentStatePattern pcsp = new ParticleComponentStatePattern();
                    particleMolecularComponentPattern.setComponentStatePattern(pcsp);
                }
                switch(molecularComponentPattern.getBondType()) {
                    case Specified:
                        {
                            particleMolecularComponentPattern.setBondType(ParticleBondType.Specified);
                            particleMolecularComponentPattern.setBondId(molecularComponentPattern.getBondId());
                            break;
                        }
                    case Exists:
                        {
                            particleMolecularComponentPattern.setBondType(ParticleBondType.Exists);
                            particleMolecularComponentPattern.setBondId(-1);
                            break;
                        }
                    case None:
                        {
                            particleMolecularComponentPattern.setBondType(ParticleBondType.None);
                            particleMolecularComponentPattern.setBondId(-1);
                            break;
                        }
                    case Possible:
                        {
                            particleMolecularComponentPattern.setBondType(ParticleBondType.Possible);
                            particleMolecularComponentPattern.setBondId(-1);
                            break;
                        }
                }
                particleMolecularTypePattern.addMolecularComponentPattern(particleMolecularComponentPattern);
            }
            volumeParticleSpeciesPattern.addMolecularTypePattern(particleMolecularTypePattern);
        }
        String speciesPatternVCML = volumeParticleSpeciesPattern.getVCML("tempName");
        VolumeParticleSpeciesPattern uniqueVolumeParticleSpeciesPattern = speciesPatternVCMLMap.get(speciesPatternVCML);
        if (uniqueVolumeParticleSpeciesPattern == null) {
            speciesPatternVCMLMap.put(speciesPatternVCML, volumeParticleSpeciesPattern);
            speciesPatternName = TokenMangler.getNextEnumeratedToken(speciesPatternName);
            speciesPatternMap.put(speciesPattern, volumeParticleSpeciesPattern);
        } else {
            speciesPatternMap.put(speciesPattern, uniqueVolumeParticleSpeciesPattern);
        }
    }
    return speciesPatternMap;
}