Examples with SimpleReaction cbit.vcell.model.SimpleReaction used on opensource projects

Example 31 with SimpleReaction

use of cbit.vcell.model.SimpleReaction in project vcell by virtualcell.

the class StructureAnalyzer method refreshTotalMatrices.

/**
 * This method was created in VisualAge.
 */
private void refreshTotalMatrices() throws Exception {
    // System.out.println("StructureAnalyzer.refreshTotalMatrices()");
    // 
    // update scheme matrix for full system (slow and fast)
    // 
    ReactionSpec[] reactionSpecs = new ReactionSpec[reactionSteps.length];
    for (int j = 0; j < reactionSteps.length; j++) {
        reactionSpecs[j] = mathMapping_4_8.getSimulationContext().getReactionContext().getReactionSpec(reactionSteps[j]);
    }
    // 
    // initialize rate expressions for speciesContext's due to scheme matrix
    // 
    totalSchemeMatrix = new RationalNumberMatrix(speciesContextMappings.length, reactionSteps.length);
    for (int i = 0; i < speciesContextMappings.length; i++) {
        SpeciesContextMapping scm = speciesContextMappings[i];
        SpeciesContext sc = scm.getSpeciesContext();
        // 
        // collect slow rate expression (fast handled by FastSystem)
        // 
        Expression exp = new Expression(0.0);
        for (int j = 0; j < reactionSteps.length; j++) {
            int stoichiometry = reactionSteps[j].getStoichiometry(sc);
            totalSchemeMatrix.set_elem(i, j, stoichiometry);
            if (stoichiometry != 0) {
                if (!(reactionSteps[j] instanceof DummyReactionStep) && !reactionSpecs[j].isFast() && !reactionSpecs[j].isExcluded()) {
                    ReactionParticipant[] rps1 = reactionSteps[j].getReactionParticipants();
                    ReactionParticipant rp0 = null;
                    for (ReactionParticipant rp : rps1) {
                        if (rp.getSpeciesContext() == sc) {
                            rp0 = rp;
                            break;
                        }
                    }
                    Structure structure = reactionSteps[j].getStructure();
                    // 
                    if (rp0 != null) {
                        Expression reactRateExp = getReactionRateExpression(reactionSteps[j], rp0).renameBoundSymbols(mathMapping_4_8.getNameScope());
                        if ((structure instanceof Membrane) && (sc.getStructure() != structure)) {
                            Membrane membrane = (Membrane) structure;
                            MembraneMapping membraneMapping = (MembraneMapping) mathMapping_4_8.getSimulationContext().getGeometryContext().getStructureMapping(membrane);
                            Parameter fluxCorrectionParameter = mathMapping_4_8.getFluxCorrectionParameter(membraneMapping, (Feature) sc.getStructure());
                            Expression fluxCorrection = new Expression(fluxCorrectionParameter, mathMapping_4_8.getNameScope());
                            if (reactionSteps[j] instanceof FluxReaction) {
                                exp = Expression.add(exp, Expression.mult(fluxCorrection, reactRateExp));
                            // Expression.add(exp,new Expression(fluxCorrectionParameterSymbolName+"*"+expInfix));
                            } else if (reactionSteps[j] instanceof SimpleReaction) {
                                ModelUnitSystem unitSystem = mathMapping_4_8.getSimulationContext().getModel().getUnitSystem();
                                Expression unitFactor = mathMapping_4_8.getUnitFactor(unitSystem.getVolumeSubstanceUnit().divideBy(unitSystem.getMembraneSubstanceUnit()));
                                exp = Expression.add(exp, Expression.mult(fluxCorrection, unitFactor, reactRateExp));
                            // exp = Expression.add(exp,new Expression(fluxCorrectionParameterSymbolName+"*"+ReservedSymbol.KMOLE.getName()+"*"+expInfix));
                            } else {
                                throw new RuntimeException("Internal Error: expected ReactionStep " + reactionSteps[j] + " to be of type SimpleReaction or FluxReaction");
                            }
                        } else {
                            exp = Expression.add(exp, reactRateExp);
                        }
                    }
                }
            }
        }
        // exp.bindExpression(mathMapping);
        scm.setRate(exp.flatten());
    }
    // 
    if (totalSchemeMatrix.getNumRows() > 1) {
        totalNullSpaceMatrix = (RationalMatrix) totalSchemeMatrix.findNullSpace();
    } else {
        totalNullSpaceMatrix = null;
    }
// if (totalNullSpaceMatrix==null){
// System.out.println("total system has full rank");
// }else{
// System.out.println("StructureAnalyzer.refreshTotalMatrices(), nullSpace matrix:");
// totalNullSpaceMatrix.show();
// }
}

Example 32 with SimpleReaction

use of cbit.vcell.model.SimpleReaction in project vcell by virtualcell.

the class MembraneStructureAnalyzer method refreshResolvedFluxes.

/**
 * This method was created in VisualAge.
 */
private void refreshResolvedFluxes() throws Exception {
    // System.out.println("MembraneStructureAnalyzer.refreshResolvedFluxes()");
    ModelUnitSystem unitSystem = mathMapping.getSimulationContext().getModel().getUnitSystem();
    GeometryContext geoContext = mathMapping.getSimulationContext().getGeometryContext();
    Vector<ResolvedFlux> resolvedFluxList = new Vector<ResolvedFlux>();
    // 
    // for each reaction, get all fluxReactions associated with this membrane
    // 
    Vector<FluxReaction> fluxList = new Vector<FluxReaction>();
    ReactionSpec[] reactionSpecs = mathMapping.getSimulationContext().getReactionContext().getReactionSpecs();
    for (int j = 0; j < reactionSpecs.length; j++) {
        if (reactionSpecs[j].isExcluded()) {
            continue;
        }
        ReactionStep rs = reactionSpecs[j].getReactionStep();
        if (rs.getStructure() != null && geoContext.getStructureMapping(rs.getStructure()).getGeometryClass() == surfaceClass) {
            if (rs instanceof FluxReaction) {
                fluxList.addElement((FluxReaction) rs);
            }
        }
    }
    // 
    for (int i = 0; i < fluxList.size(); i++) {
        FluxReaction fr = fluxList.elementAt(i);
        ReactionParticipant[] reactionParticipants = fr.getReactionParticipants();
        for (int j = 0; j < reactionParticipants.length; j++) {
            if (!(reactionParticipants[j] instanceof Reactant) && !(reactionParticipants[j] instanceof Product)) {
                continue;
            }
            ResolvedFlux rf = null;
            SpeciesContext speciesContext = reactionParticipants[j].getSpeciesContext();
            for (int k = 0; k < resolvedFluxList.size(); k++) {
                ResolvedFlux rf_tmp = resolvedFluxList.elementAt(k);
                if (rf_tmp.getSpeciesContext() == reactionParticipants[j].getSpeciesContext()) {
                    rf = rf_tmp;
                }
            }
            // 
            // if speciesContext is not "fixed" and is mapped to a volume, add flux to ResolvedFlux
            // 
            StructureMapping structureMapping = mathMapping.getSimulationContext().getGeometryContext().getStructureMapping(reactionParticipants[j].getStructure());
            if (structureMapping.getGeometryClass() == surfaceClass) {
                // flux within surface
                continue;
            }
            if (structureMapping.getGeometryClass() instanceof SubVolume && surfaceClass.isAdjacentTo((SubVolume) structureMapping.getGeometryClass())) {
                SpeciesContextSpec speciesContextSpec = mathMapping.getSimulationContext().getReactionContext().getSpeciesContextSpec(speciesContext);
                if (!speciesContextSpec.isConstant()) {
                    if (rf == null) {
                        VCUnitDefinition speciesFluxUnit = speciesContext.getUnitDefinition().multiplyBy(unitSystem.getLengthUnit()).divideBy(unitSystem.getTimeUnit());
                        rf = new ResolvedFlux(speciesContext, speciesFluxUnit);
                        resolvedFluxList.addElement(rf);
                    }
                    FeatureMapping featureMapping = (FeatureMapping) structureMapping;
                    Expression insideFluxCorrection = Expression.invert(new Expression(featureMapping.getVolumePerUnitVolumeParameter(), mathMapping.getNameScope()));
                    // 
                    if (fr.getKinetics() instanceof DistributedKinetics) {
                        KineticsParameter reactionRateParameter = ((DistributedKinetics) fr.getKinetics()).getReactionRateParameter();
                        Expression correctedReactionRate = Expression.mult(new Expression(reactionRateParameter, mathMapping.getNameScope()), insideFluxCorrection);
                        if (reactionParticipants[j] instanceof Product) {
                            if (rf.getFluxExpression().isZero()) {
                                rf.setFluxExpression(correctedReactionRate.flatten());
                            } else {
                                rf.setFluxExpression(Expression.add(rf.getFluxExpression(), correctedReactionRate.flatten()));
                            }
                        } else if (reactionParticipants[j] instanceof Reactant) {
                            if (rf.getFluxExpression().isZero()) {
                                rf.setFluxExpression(Expression.negate(correctedReactionRate).flatten());
                            } else {
                                rf.setFluxExpression(Expression.add(rf.getFluxExpression(), Expression.negate(correctedReactionRate).flatten()));
                            }
                        } else {
                            throw new RuntimeException("expected either FluxReactant or FluxProduct");
                        }
                    } else if (fr.getKinetics() instanceof LumpedKinetics) {
                        throw new RuntimeException("Lumped Kinetics for fluxes not yet supported");
                    } else {
                        throw new RuntimeException("unexpected Kinetic type in MembraneStructureAnalyzer.refreshResolvedFluxes()");
                    }
                    rf.getFluxExpression().bindExpression(mathMapping);
                }
            }
        }
    }
    // 
    for (int i = 0; i < reactionSpecs.length; i++) {
        if (reactionSpecs[i].isExcluded()) {
            continue;
        }
        ReactionStep rs = reactionSpecs[i].getReactionStep();
        if (rs.getStructure() != null && geoContext.getStructureMapping(rs.getStructure()).getGeometryClass() == surfaceClass) {
            if (rs instanceof SimpleReaction) {
                SimpleReaction sr = (SimpleReaction) rs;
                ReactionParticipant[] rp_Array = sr.getReactionParticipants();
                for (int k = 0; k < rp_Array.length; k++) {
                    if (rp_Array[k] instanceof Reactant || rp_Array[k] instanceof Product) {
                        SpeciesContextSpec rpSCS = mathMapping.getSimulationContext().getReactionContext().getSpeciesContextSpec(rp_Array[k].getSpeciesContext());
                        StructureMapping rpSM = mathMapping.getSimulationContext().getGeometryContext().getStructureMapping(rp_Array[k].getStructure());
                        if (rpSM.getGeometryClass() instanceof SubVolume && !rpSCS.isConstant()) {
                            // 
                            // get ResolvedFlux for this species
                            // 
                            ResolvedFlux rf = null;
                            for (int j = 0; j < resolvedFluxList.size(); j++) {
                                ResolvedFlux rf_tmp = (ResolvedFlux) resolvedFluxList.elementAt(j);
                                if (rf_tmp.getSpeciesContext() == rp_Array[k].getSpeciesContext()) {
                                    rf = rf_tmp;
                                }
                            }
                            if (rf == null) {
                                VCUnitDefinition speciesFluxUnit = rp_Array[k].getSpeciesContext().getUnitDefinition().multiplyBy(unitSystem.getLengthUnit()).divideBy(unitSystem.getTimeUnit());
                                rf = new ResolvedFlux(rp_Array[k].getSpeciesContext(), speciesFluxUnit);
                                resolvedFluxList.addElement(rf);
                            }
                            if (rpSM.getGeometryClass() instanceof SubVolume && surfaceClass.isAdjacentTo((SubVolume) rpSM.getGeometryClass())) {
                                // 
                                // for binding on inside or outside, add to ResolvedFlux.flux
                                // 
                                Expression fluxRateExpression = getCorrectedRateExpression(sr, rp_Array[k], RateType.ResolvedFluxRate).renameBoundSymbols(mathMapping.getNameScope());
                                if (rf.getFluxExpression().isZero()) {
                                    rf.setFluxExpression(fluxRateExpression);
                                } else {
                                    rf.setFluxExpression(Expression.add(rf.getFluxExpression(), fluxRateExpression));
                                }
                                rf.getFluxExpression().bindExpression(mathMapping);
                            } else {
                                String structureName = ((rs.getStructure() != null) ? (rs.getStructure().getName()) : ("<null>"));
                                throw new Exception("In Application '" + mathMapping.getSimulationContext().getName() + "', SpeciesContext '" + rp_Array[k].getSpeciesContext().getName() + "' is not mapped adjacent to structure '" + structureName + "' but reacts there");
                            }
                        }
                    }
                }
            }
        }
    }
    // 
    if (resolvedFluxList.size() > 0) {
        resolvedFluxes = new ResolvedFlux[resolvedFluxList.size()];
        resolvedFluxList.copyInto(resolvedFluxes);
    } else {
        resolvedFluxes = null;
    }
}

Example 33 with SimpleReaction

use of cbit.vcell.model.SimpleReaction in project vcell by virtualcell.

the class DiffEquMathMapping method refreshSpeciesContextMappings.

/**
 * This method was created in VisualAge.
 */
private void refreshSpeciesContextMappings() throws ExpressionException, MappingException, MathException {
    // 
    // create a SpeciesContextMapping for each speciesContextSpec.
    // 
    // set initialExpression from SpeciesContextSpec.
    // set diffusing
    // set variable (only if "Constant" or "Function", else leave it as null)
    // 
    speciesContextMappingList.removeAllElements();
    SpeciesContextSpec[] speciesContextSpecs = simContext.getReactionContext().getSpeciesContextSpecs();
    for (int i = 0; i < speciesContextSpecs.length; i++) {
        SpeciesContextSpec scs = speciesContextSpecs[i];
        SpeciesContextMapping scm = new SpeciesContextMapping(scs.getSpeciesContext());
        scm.setPDERequired(simContext.isPDERequired(scs.getSpeciesContext()));
        scm.setHasEventAssignment(simContext.hasEventAssignment(scs.getSpeciesContext()));
        scm.setHasHybridReaction(false);
        for (ReactionSpec reactionSpec : getSimulationContext().getReactionContext().getReactionSpecs()) {
            if (!reactionSpec.isExcluded() && reactionSpec.hasHybrid(getSimulationContext(), scs.getSpeciesContext())) {
                scm.setHasHybridReaction(true);
            }
        }
        // scm.setAdvecting(isAdvectionRequired(scs.getSpeciesContext()));
        if (scs.isConstant()) {
            Expression initCond = scs.getInitialConditionParameter() == null ? null : new Expression(scs.getInitialConditionParameter(), getNameScope());
            scm.setDependencyExpression(initCond);
        // //
        // // determine if a Function is necessary
        // //
        // boolean bNeedFunction = false;
        // if (initCond.getSymbols()!=null){
        // bNeedFunction = true;
        // }
        // if (bNeedFunction){
        // scm.setVariable(new Function(scm.getSpeciesContext().getName(),initCond));
        // }else{
        // scm.setVariable(new Constant(scm.getSpeciesContext().getName(),initCond));
        // }
        }
        // 
        // test if participant in fast reaction step, request elimination if possible
        // 
        scm.setFastParticipant(false);
        ReactionSpec[] reactionSpecs = simContext.getReactionContext().getReactionSpecs();
        for (int j = 0; j < reactionSpecs.length; j++) {
            ReactionSpec reactionSpec = reactionSpecs[j];
            if (reactionSpec.isExcluded()) {
                continue;
            }
            ReactionStep rs = reactionSpec.getReactionStep();
            if (rs instanceof SimpleReaction && rs.countNumReactionParticipants(scs.getSpeciesContext()) > 0) {
                if (reactionSpec.isFast()) {
                    scm.setFastParticipant(true);
                }
            }
        }
        speciesContextMappingList.addElement(scm);
    }
}

Example 34 with SimpleReaction

use of cbit.vcell.model.SimpleReaction in project vcell by virtualcell.

the class ReactionCartoonFull method refreshAll.

@Override
protected void refreshAll(boolean reallocateShapes) {
    try {
        if (getModel() == null || getStructureSuite() == null) {
            return;
        }
        System.out.println("ReactionCartoonFull, RefreshAll()");
        for (Structure structure : structureSuite.getStructures()) {
            Diagram diagram = getModel().getDiagram(structure);
            if (diagram != null) {
                // Maintain consistency between rule participant nodes, signatures and
                // species pattern when a molecule is being modified.
                rebindAll(diagram);
            }
        }
        // calculate species context weight (number of reactions for which it's a participant)
        Map<SpeciesContext, Integer> scWeightMap = new HashMap<>();
        // all the species contexts that are catalysts
        Set<SpeciesContext> scCatalystSet = new HashSet<>();
        // calculate species context length (number of species patterns it contains, 1 if has no species patterns)
        for (ReactionStep rs : getModel().getReactionSteps()) {
            ReactionParticipant[] rpList = rs.getReactionParticipants();
            for (int i = 0; i < rpList.length; i++) {
                ReactionParticipant rp = rpList[i];
                SpeciesContext sc = rp.getSpeciesContext();
                // int increment = rp.getStoichiometry();
                int increment = 1;
                if (rp instanceof Catalyst) {
                    scCatalystSet.add(sc);
                }
                if (scWeightMap.containsKey(sc)) {
                    int weight = scWeightMap.get(sc);
                    weight += increment;
                    scWeightMap.put(sc, weight);
                } else {
                    scWeightMap.put(sc, increment);
                }
            }
        }
        Set<Shape> unwantedShapes = new HashSet<Shape>();
        Set<RuleParticipantSignature> unwantedSignatures = new HashSet<RuleParticipantSignature>();
        unwantedShapes.addAll(getShapes());
        unwantedSignatures.addAll(ruleParticipantSignatures);
        ContainerContainerShape containerShape = (ContainerContainerShape) getShapeFromModelObject(getModel());
        List<ReactionContainerShape> reactionContainerShapeList = new ArrayList<ReactionContainerShape>();
        List<Structure> structureList = new ArrayList<Structure>(getStructureSuite().getStructures());
        // create all ReactionContainerShapes (one for each Structure)
        for (Structure structure : structureList) {
            if (structure instanceof Membrane) {
                Membrane membrane = (Membrane) structure;
                ReactionContainerShape membraneShape = (ReactionContainerShape) getShapeFromModelObject(membrane);
                if (membraneShape == null) {
                    membraneShape = new ReactionContainerShape(membrane, structureSuite, this);
                    addShape(membraneShape);
                    membrane.getMembraneVoltage().removePropertyChangeListener(this);
                    membrane.getMembraneVoltage().addPropertyChangeListener(this);
                } else {
                    membraneShape.setStructureSuite(structureSuite);
                }
                membrane.removePropertyChangeListener(this);
                membrane.addPropertyChangeListener(this);
                membraneShape.refreshLabel();
                unwantedShapes.remove(membraneShape);
                reactionContainerShapeList.add(membraneShape);
            } else if (structure instanceof Feature) {
                Feature feature = (Feature) structure;
                ReactionContainerShape featureShape = (ReactionContainerShape) getShapeFromModelObject(feature);
                if (featureShape == null) {
                    featureShape = new ReactionContainerShape(feature, structureSuite, this);
                    addShape(featureShape);
                } else {
                    featureShape.setStructureSuite(structureSuite);
                }
                feature.removePropertyChangeListener(this);
                feature.addPropertyChangeListener(this);
                featureShape.refreshLabel();
                unwantedShapes.remove(featureShape);
                reactionContainerShapeList.add(featureShape);
            }
        }
        if (containerShape == null) {
            containerShape = new ContainerContainerShape(this, getModel(), reactionContainerShapeList);
            addShape(containerShape);
        } else {
            containerShape.setReactionContainerShapeList(reactionContainerShapeList);
        }
        containerShape.refreshLabel();
        unwantedShapes.remove(containerShape);
        // add all species context shapes within the structures
        for (Structure structure : getStructureSuite().getStructures()) {
            ReactionContainerShape reactionContainerShape = (ReactionContainerShape) getShapeFromModelObject(structure);
            structure.removePropertyChangeListener(this);
            structure.addPropertyChangeListener(this);
            for (SpeciesContext structSpeciesContext : getModel().getSpeciesContexts(structure)) {
                SpeciesContextShape ss = (SpeciesContextShape) getShapeFromModelObject(structSpeciesContext);
                if (ss == null) {
                    ss = new SpeciesContextShape(structSpeciesContext, this);
                    ss.truncateLabelName(false);
                    structSpeciesContext.getSpecies().removePropertyChangeListener(this);
                    structSpeciesContext.getSpecies().addPropertyChangeListener(this);
                    reactionContainerShape.addChildShape(ss);
                    addShape(ss);
                    ss.getSpaceManager().setRelPos(reactionContainerShape.getRandomPosition());
                }
                if (speciesSizeOption == SpeciesSizeOptions.weight) {
                    // this number sets the diameter of the shape
                    Integer weight = scWeightMap.get(structSpeciesContext);
                    if (weight != null) {
                        // we cap the diameter of the shape to something reasonable
                        weight = Math.min(weight, 16);
                    }
                    ss.setFilters(highlightCatalystOption ? scCatalystSet.contains(structSpeciesContext) : false, weight);
                } else if (speciesSizeOption == SpeciesSizeOptions.length) {
                    Integer length = null;
                    if (structSpeciesContext.getSpeciesPattern() != null && !structSpeciesContext.getSpeciesPattern().getMolecularTypePatterns().isEmpty()) {
                        length = structSpeciesContext.getSpeciesPattern().getMolecularTypePatterns().size() * 2;
                        length = Math.min(length, 16);
                    }
                    ss.setFilters(highlightCatalystOption ? scCatalystSet.contains(structSpeciesContext) : false, length);
                } else {
                    ss.setFilters(highlightCatalystOption ? scCatalystSet.contains(structSpeciesContext) : false, null);
                }
                structSpeciesContext.removePropertyChangeListener(this);
                structSpeciesContext.addPropertyChangeListener(this);
                ss.refreshLabel();
                unwantedShapes.remove(ss);
            }
        }
        // add all reactionSteps that are in this structure (ReactionContainerShape), and draw the lines
        getModel().removePropertyChangeListener(this);
        getModel().addPropertyChangeListener(this);
        // 
        for (ReactionRule rr : getModel().getRbmModelContainer().getReactionRuleList()) {
            rr.removePropertyChangeListener(this);
            rr.addPropertyChangeListener(this);
            Structure structure = rr.getStructure();
            if (getStructureSuite().areReactionsShownFor(structure)) {
                ReactionContainerShape reactionContainerShape = (ReactionContainerShape) getShapeFromModelObject(structure);
                ReactionRuleFullDiagramShape rrShape = (ReactionRuleFullDiagramShape) getShapeFromModelObject(rr);
                if (rrShape == null) {
                    rrShape = new ReactionRuleFullDiagramShape(rr, this);
                    addShape(rrShape);
                    rrShape.getSpaceManager().setRelPos(reactionContainerShape.getRandomPosition());
                    reactionContainerShape.addChildShape(rrShape);
                    rrShape.getSpaceManager().setRelPos(reactionContainerShape.getRandomPosition());
                }
                rrShape.refreshLabel();
                unwantedShapes.remove(rrShape);
                // 
                // add reaction participants as edges and SignatureShapes as needed
                // 
                List<ReactionRuleParticipant> participants = rr.getReactionRuleParticipants();
                List<RuleParticipantEdgeDiagramShape> ruleEdges = new ArrayList<>();
                for (ReactionRuleParticipant participant : participants) {
                    participant.getSpeciesPattern().removePropertyChangeListener(this);
                    participant.getSpeciesPattern().addPropertyChangeListener(this);
                    Structure speciesStructure = participant.getStructure();
                    Structure reactionStructure = rr.getStructure();
                    if (getStructureSuite().getStructures().contains(speciesStructure) && getStructureSuite().areReactionsShownFor(reactionStructure)) {
                        // 
                        // find existing RuleParticipantSignatureShape in cartoon
                        // 
                        RuleParticipantLongSignature ruleParticipantLongSignature = null;
                        for (RuleParticipantSignature signature : ruleParticipantSignatures) {
                            if (signature instanceof RuleParticipantLongSignature && signature.getStructure() == participant.getStructure() && signature.compareByCriteria(participant.getSpeciesPattern(), GroupingCriteria.full)) {
                                ruleParticipantLongSignature = (RuleParticipantLongSignature) signature;
                                break;
                            }
                        }
                        for (RuleParticipantSignature signature : ruleParticipantSignatures) {
                            if (signature instanceof RuleParticipantShortSignature && signature.getStructure() == participant.getStructure()) {
                                System.out.println("ReactionCartoonFull, refreshAll(), RuleParticipantShortSignature");
                            }
                        }
                        // 
                        // if didn't find signature in cartoons list of signatures, then create one (and create a shape for it).
                        // 
                        RuleParticipantSignatureFullDiagramShape signatureShape = null;
                        if (ruleParticipantLongSignature == null) {
                            ruleParticipantLongSignature = RuleParticipantLongSignature.fromReactionRuleParticipant(participant, this);
                            ruleParticipantSignatures.add(ruleParticipantLongSignature);
                            signatureShape = new RuleParticipantSignatureFullDiagramShape(ruleParticipantLongSignature, this);
                            addShape(signatureShape);
                            ReactionContainerShape participantContainerShape = (ReactionContainerShape) getShapeFromModelObject(participant.getStructure());
                            signatureShape.getSpaceManager().setRelPos(participantContainerShape.getRandomPosition());
                            participantContainerShape.addChildShape(signatureShape);
                            signatureShape.getSpaceManager().setRelPos(participantContainerShape.getRandomPosition());
                        } else {
                            signatureShape = (RuleParticipantSignatureFullDiagramShape) getShapeFromModelObject(ruleParticipantLongSignature);
                        }
                        unwantedShapes.remove(signatureShape);
                        unwantedSignatures.remove(ruleParticipantLongSignature);
                        signatureShape.refreshLabel();
                        signatureShape.setVisible(true);
                        // 
                        // add edge for ReactionRuleParticipant if not already present.
                        // 
                        RuleParticipantEdgeDiagramShape ruleParticipantShape = (RuleParticipantEdgeDiagramShape) getShapeFromModelObject(participant);
                        if (ruleParticipantShape == null || ruleParticipantShape.getRuleParticipantSignatureShape() != signatureShape) {
                            if (participant instanceof ReactantPattern && signatureShape.isVisible()) {
                                ruleParticipantShape = new ReactantPatternEdgeDiagramShape((ReactantPattern) participant, rrShape, signatureShape, this);
                            } else if (participant instanceof ProductPattern && signatureShape.isVisible()) {
                                ruleParticipantShape = new ProductPatternEdgeDiagramShape((ProductPattern) participant, rrShape, signatureShape, this);
                            } else {
                                throw new RuntimeException("unsupported ReactionRuleParticipant " + participant.getClass());
                            }
                            addShape(ruleParticipantShape);
                        }
                        if (!containerShape.getChildren().contains(ruleParticipantShape)) {
                            containerShape.addChildShape(ruleParticipantShape);
                        }
                        unwantedShapes.remove(ruleParticipantShape);
                        ruleParticipantShape.refreshLabel();
                        // all the edges for this rule
                        ruleEdges.add(ruleParticipantShape);
                    }
                }
                // a product edge (a closed loop) between the rule diagram shape and the signature diagram shape
                for (RuleParticipantEdgeDiagramShape ours : ruleEdges) {
                    // reset them all
                    ours.setSibling(false);
                }
                for (RuleParticipantEdgeDiagramShape ours : ruleEdges) {
                    for (RuleParticipantEdgeDiagramShape theirs : ruleEdges) {
                        if (ours == theirs) {
                            // don't compare with self
                            continue;
                        }
                        if (ours.getRuleParticipantSignatureShape() == theirs.getRuleParticipantSignatureShape()) {
                            ours.setSibling(true);
                            theirs.setSibling(true);
                        }
                    }
                }
            }
        }
        ruleParticipantSignatures.removeAll(unwantedSignatures);
        for (ReactionStep reactionStep : getModel().getReactionSteps()) {
            reactionStep.removePropertyChangeListener(this);
            reactionStep.addPropertyChangeListener(this);
            Structure structure = reactionStep.getStructure();
            if (getStructureSuite().areReactionsShownFor(structure)) {
                ReactionContainerShape reactionContainerShape = (ReactionContainerShape) getShapeFromModelObject(structure);
                if (reactionContainerShape == null) {
                    System.out.println("Reaction container shape is null for structure " + structure + " for reaction step " + reactionStep);
                }
                ReactionStepShape reactionStepShape = (ReactionStepShape) getShapeFromModelObject(reactionStep);
                if (reactionStepShape == null) {
                    if (reactionStep instanceof SimpleReaction) {
                        reactionStepShape = new SimpleReactionShape((SimpleReaction) reactionStep, this);
                    } else if (reactionStep instanceof FluxReaction) {
                        reactionStepShape = new FluxReactionShape((FluxReaction) reactionStep, this);
                    } else {
                        throw new RuntimeException("unknown type of ReactionStep '" + reactionStep.getClass().toString());
                    }
                    addShape(reactionStepShape);
                    reactionStepShape.getSpaceManager().setRelPos(reactionContainerShape.getRandomPosition());
                    reactionContainerShape.addChildShape(reactionStepShape);
                    reactionStepShape.getSpaceManager().setRelPos(reactionContainerShape.getRandomPosition());
                }
                reactionStepShape.refreshLabel();
                unwantedShapes.remove(reactionStepShape);
                // add reaction participants as edges
                for (ReactionParticipant participant : reactionStep.getReactionParticipants()) {
                    participant.removePropertyChangeListener(this);
                    participant.addPropertyChangeListener(this);
                    Structure speciesStructure = participant.getStructure();
                    Structure reactionStructure = reactionStep.getStructure();
                    if (getStructureSuite().getStructures().contains(speciesStructure) && getStructureSuite().areReactionsShownFor(reactionStructure)) {
                        SpeciesContext speciesContext = getModel().getSpeciesContext(participant.getSpecies(), speciesStructure);
                        // add speciesContextShapes that are not in this structure, but are referenced from the reactionParticipants
                        // these are only when reactionParticipants are from features that are outside of the membrane being displayed
                        SpeciesContextShape speciesContextShape = (SpeciesContextShape) getShapeFromModelObject(speciesContext);
                        if (speciesContextShape == null) {
                            speciesContextShape = new SpeciesContextShape(speciesContext, this);
                            speciesContextShape.truncateLabelName(false);
                            reactionContainerShape.addChildShape(speciesContextShape);
                            addShape(speciesContextShape);
                            speciesContextShape.getSpaceManager().setRelPos(reactionContainerShape.getRandomPosition());
                        }
                        speciesContextShape.refreshLabel();
                        unwantedShapes.remove(speciesContextShape);
                        ReactionParticipantShape reactionParticipantShape = (ReactionParticipantShape) getShapeFromModelObject(participant);
                        if (reactionParticipantShape == null) {
                            if (participant instanceof Reactant) {
                                reactionParticipantShape = new ReactantShape((Reactant) participant, reactionStepShape, speciesContextShape, this);
                            } else if (participant instanceof Product) {
                                reactionParticipantShape = new ProductShape((Product) participant, reactionStepShape, speciesContextShape, this);
                            } else if (participant instanceof Catalyst) {
                                reactionParticipantShape = new CatalystShape((Catalyst) participant, reactionStepShape, speciesContextShape, this);
                            } else {
                                throw new RuntimeException("unsupported ReactionParticipant " + participant.getClass());
                            }
                            addShape(reactionParticipantShape);
                        }
                        if (!containerShape.getChildren().contains(reactionParticipantShape)) {
                            containerShape.addChildShape(reactionParticipantShape);
                        }
                        unwantedShapes.remove(reactionParticipantShape);
                        reactionParticipantShape.refreshLabel();
                    }
                }
            }
        }
        for (Shape unwantedShape : unwantedShapes) {
            removeShape(unwantedShape);
        }
        // update diagrams
        for (Structure structure : structureSuite.getStructures()) {
            Diagram diagram = getModel().getDiagram(structure);
            if (diagram != null) {
                applyDefaults(diagram);
            }
        }
        fireGraphChanged(new GraphEvent(this));
    } catch (Throwable e) {
        handleException(e);
    }
}

Example 35 with SimpleReaction

use of cbit.vcell.model.SimpleReaction in project vcell by virtualcell.

the class ReactionCartoonMolecule method applyDefaults.

public void applyDefaults(Diagram diagram) {
    List<NodeReference> nodeList = diagram.getNodeMoleculeList();
    List<NodeReference> orphansList = new ArrayList<NodeReference>();
    for (int i = 0; i < nodeList.size(); i++) {
        NodeReference node = nodeList.get(i);
        Object obj = null;
        Structure struct = diagram.getStructure();
        boolean found = false;
        switch(node.nodeType) {
            case NodeReference.SIMPLE_REACTION_NODE:
                obj = getModel().getReactionStep(node.name);
                if (!(obj instanceof SimpleReaction)) {
                    System.out.println("ReactionCartoon.applyDefaults(), diagram reaction " + node.name + " type mismatch in model, using location anyway");
                }
                break;
            case NodeReference.FLUX_REACTION_NODE:
                obj = getModel().getReactionStep(node.name);
                if (!(obj instanceof FluxReaction)) {
                    System.out.println("ReactionCartoon.applyDefaults(), diagram flux " + node.name + " type mismatch in model, using location anyway");
                }
                break;
            case NodeReference.SPECIES_CONTEXT_NODE:
                obj = getModel().getSpeciesContext(node.name);
                break;
            case NodeReference.REACTION_RULE_NODE:
                obj = getModel().getRbmModelContainer().getReactionRule(node.name);
                break;
            case // obj is a RuleParticipantSignature
            NodeReference.RULE_PARTICIPANT_SIGNATURE_FULL_NODE:
                System.out.println("ReactionCartoonMolecule, RULE_PARTICIPANT_SIGNATURE_FULL_NODE detected");
                for (RuleParticipantSignature signature : ruleParticipantSignatures) {
                    if (signature instanceof RuleParticipantLongSignature && signature.getStructure() == struct && signature.compareByCriteria(node.getName(), GroupingCriteria.full)) {
                        obj = signature;
                        found = true;
                        break;
                    }
                }
                if (!found) {
                    orphansList.add(node);
                }
                break;
            case NodeReference.RULE_PARTICIPANT_SIGNATURE_SHORT_NODE:
                for (RuleParticipantSignature signature : ruleParticipantSignatures) {
                    if (signature instanceof RuleParticipantShortSignature && signature.getStructure() == struct && signature.compareByCriteria(node.getName(), GroupingCriteria.full)) {
                        obj = signature;
                        found = true;
                        break;
                    }
                }
                if (!found) {
                    orphansList.add(node);
                }
                break;
        }
        // -- switch
        Shape shape = getShapeFromModelObject(obj);
        if (shape != null) {
            Point relPosOld = shape.getRelPos();
            Point relPosNew = node.location;
            // In old models, the same node can appear in multiple diagrams.
            // Now, we have only one diagram, so if a node has multiple positions,
            // some would overwrite others.
            // This attempts to prevent overwriting a position with a worse one.
            // if(relPosOld.x + relPosOld.y < relPosNew.x + relPosNew.y) {
            shape.setRelPos(relPosNew);
        // }
        }
    }
    if (!orphansList.isEmpty()) {
        diagram.removeNodeReferences(NodeReference.Mode.molecule, orphansList);
    }
}