Examples with KineticsParameter cbit.vcell.model.Kinetics.KineticsParameter used on opensource projects

Example 6 with KineticsParameter

use of cbit.vcell.model.Kinetics.KineticsParameter in project vcell by virtualcell.

the class SBPAXKineticsExtractor method setKForwardParam.

private static void setKForwardParam(ReactionStep reaction, SBOParam kForward, Kinetics kinetics) throws ExpressionException, PropertyVetoException {
    if (kForward != null) {
        KineticsParameter fwdParam = ((MassActionKinetics) kinetics).getForwardRateParameter();
        kinetics.setParameterValue(fwdParam, new Expression(kForward.getNumber()));
        String unitF = SBOParam.formatUnit(kForward.getUnit());
        VCUnitDefinition fwdUnit = reaction.getModel().getUnitSystem().getInstance(unitF);
        fwdParam.setUnitDefinition(fwdUnit);
    }
}

Example 7 with KineticsParameter

use of cbit.vcell.model.Kinetics.KineticsParameter in project vcell by virtualcell.

the class SBPAXKineticsExtractor method setKReverseParam.

private static void setKReverseParam(ReactionStep reaction, SBOParam kReverse, Kinetics kinetics) throws ExpressionException, PropertyVetoException {
    if (kReverse != null) {
        KineticsParameter revParam = ((MassActionKinetics) kinetics).getReverseRateParameter();
        kinetics.setParameterValue(revParam, new Expression(kReverse.getNumber()));
        String unitR = SBOParam.formatUnit(kReverse.getUnit());
        VCUnitDefinition revUnit = reaction.getModel().getUnitSystem().getInstance(unitR);
        revParam.setUnitDefinition(revUnit);
    }
}

Example 8 with KineticsParameter

use of cbit.vcell.model.Kinetics.KineticsParameter in project vcell by virtualcell.

the class BioModelParametersTableModel method propertyChange.

@Override
public void propertyChange(java.beans.PropertyChangeEvent evt) {
    super.propertyChange(evt);
    if (evt.getSource() instanceof EditableSymbolTableEntry) {
        int changeRow = getRowIndex((EditableSymbolTableEntry) evt.getSource());
        if (changeRow >= 0) {
            fireTableRowsUpdated(changeRow, changeRow);
        }
    } else {
        String propertyName = evt.getPropertyName();
        if (evt.getSource() == bioModel.getModel()) {
            if (propertyName.equals(Model.PROPERTY_NAME_MODEL_PARAMETERS)) {
                ModelParameter[] oldValue = (ModelParameter[]) evt.getOldValue();
                if (oldValue != null) {
                    for (EditableSymbolTableEntry parameter : oldValue) {
                        parameter.removePropertyChangeListener(this);
                    }
                }
                ModelParameter[] newValue = (ModelParameter[]) evt.getNewValue();
                if (newValue != null) {
                    for (EditableSymbolTableEntry parameter : newValue) {
                        parameter.addPropertyChangeListener(this);
                    }
                }
                refreshData();
            } else if (propertyName.equals(Model.PROPERTY_NAME_SPECIES_CONTEXTS)) {
                SpeciesContext[] oldValue = (SpeciesContext[]) evt.getOldValue();
                if (oldValue != null) {
                    for (SpeciesContext sc : oldValue) {
                        sc.removePropertyChangeListener(this);
                    }
                }
                SpeciesContext[] newValue = (SpeciesContext[]) evt.getNewValue();
                if (newValue != null) {
                    for (SpeciesContext sc : newValue) {
                        sc.addPropertyChangeListener(this);
                    }
                }
                refreshData();
            } else if (propertyName.equals(Model.PROPERTY_NAME_REACTION_STEPS)) {
                ReactionStep[] oldValue = (ReactionStep[]) evt.getOldValue();
                if (oldValue != null) {
                    for (ReactionStep reactionStep : oldValue) {
                        reactionStep.removePropertyChangeListener(this);
                        reactionStep.getKinetics().removePropertyChangeListener(this);
                        for (KineticsParameter kineticsEditableSymbolTableEntry : reactionStep.getKinetics().getKineticsParameters()) {
                            kineticsEditableSymbolTableEntry.removePropertyChangeListener(this);
                        }
                        for (ProxyParameter proxyEditableSymbolTableEntry : reactionStep.getKinetics().getProxyParameters()) {
                            proxyEditableSymbolTableEntry.removePropertyChangeListener(this);
                        }
                        for (UnresolvedParameter unresolvedEditableSymbolTableEntry : reactionStep.getKinetics().getUnresolvedParameters()) {
                            unresolvedEditableSymbolTableEntry.removePropertyChangeListener(this);
                        }
                    }
                }
                ReactionStep[] newValue = (ReactionStep[]) evt.getNewValue();
                if (newValue != null) {
                    for (ReactionStep reactionStep : newValue) {
                        reactionStep.addPropertyChangeListener(this);
                        reactionStep.getKinetics().addPropertyChangeListener(this);
                        for (KineticsParameter kineticsEditableSymbolTableEntry : reactionStep.getKinetics().getKineticsParameters()) {
                            kineticsEditableSymbolTableEntry.addPropertyChangeListener(this);
                        }
                        for (ProxyParameter proxyEditableSymbolTableEntry : reactionStep.getKinetics().getProxyParameters()) {
                            proxyEditableSymbolTableEntry.addPropertyChangeListener(this);
                        }
                        for (UnresolvedParameter unresolvedEditableSymbolTableEntry : reactionStep.getKinetics().getUnresolvedParameters()) {
                            unresolvedEditableSymbolTableEntry.addPropertyChangeListener(this);
                        }
                    }
                }
                refreshData();
            } else if (evt.getPropertyName().equals(RbmModelContainer.PROPERTY_NAME_REACTION_RULE_LIST)) {
                List<ReactionRule> oldValue = (List<ReactionRule>) evt.getOldValue();
                if (oldValue != null) {
                    for (ReactionRule rs : oldValue) {
                        rs.removePropertyChangeListener(this);
                    }
                }
                List<ReactionRule> newValue = (List<ReactionRule>) evt.getNewValue();
                if (newValue != null) {
                    for (ReactionRule rs : newValue) {
                        rs.addPropertyChangeListener(this);
                    }
                }
                refreshData();
            }
        } else if (evt.getSource() == bioModel) {
            if (propertyName.equals(BioModel.PROPERTY_NAME_SIMULATION_CONTEXTS)) {
                SimulationContext[] oldValue = (SimulationContext[]) evt.getOldValue();
                for (SimulationContext simulationContext : oldValue) {
                    simulationContext.removePropertyChangeListener(this);
                    simulationContext.getGeometryContext().removePropertyChangeListener(this);
                    for (StructureMapping mapping : simulationContext.getGeometryContext().getStructureMappings()) {
                        mapping.removePropertyChangeListener(this);
                        for (EditableSymbolTableEntry parameter : mapping.getParameters()) {
                            parameter.removePropertyChangeListener(this);
                        }
                    }
                    simulationContext.getReactionContext().removePropertyChangeListener(this);
                    for (SpeciesContextSpec spec : simulationContext.getReactionContext().getSpeciesContextSpecs()) {
                        spec.removePropertyChangeListener(this);
                        for (EditableSymbolTableEntry parameter : spec.getParameters()) {
                            parameter.removePropertyChangeListener(this);
                        }
                    }
                    for (ElectricalStimulus elect : simulationContext.getElectricalStimuli()) {
                        elect.removePropertyChangeListener(this);
                        for (EditableSymbolTableEntry parameter : elect.getParameters()) {
                            parameter.removePropertyChangeListener(this);
                        }
                    }
                    for (SpatialObject spatialObject : simulationContext.getSpatialObjects()) {
                        spatialObject.removePropertyChangeListener(this);
                    }
                    for (SpatialProcess spatialProcess : simulationContext.getSpatialProcesses()) {
                        spatialProcess.removePropertyChangeListener(this);
                        for (LocalParameter p : spatialProcess.getParameters()) {
                            p.removePropertyChangeListener(this);
                        }
                    }
                    for (SimulationContextParameter p : simulationContext.getSimulationContextParameters()) {
                        p.removePropertyChangeListener(this);
                    }
                }
                SimulationContext[] newValue = (SimulationContext[]) evt.getNewValue();
                for (SimulationContext simulationContext : newValue) {
                    simulationContext.addPropertyChangeListener(this);
                    simulationContext.getGeometryContext().addPropertyChangeListener(this);
                    for (StructureMapping mapping : simulationContext.getGeometryContext().getStructureMappings()) {
                        mapping.addPropertyChangeListener(this);
                        for (EditableSymbolTableEntry parameter : mapping.getParameters()) {
                            parameter.addPropertyChangeListener(this);
                        }
                    }
                    simulationContext.getReactionContext().addPropertyChangeListener(this);
                    for (SpeciesContextSpec spec : simulationContext.getReactionContext().getSpeciesContextSpecs()) {
                        spec.addPropertyChangeListener(this);
                        for (EditableSymbolTableEntry parameter : spec.getParameters()) {
                            parameter.addPropertyChangeListener(this);
                        }
                    }
                    for (ElectricalStimulus elect : simulationContext.getElectricalStimuli()) {
                        elect.addPropertyChangeListener(this);
                        for (EditableSymbolTableEntry parameter : elect.getParameters()) {
                            parameter.addPropertyChangeListener(this);
                        }
                    }
                    for (SpatialObject spatialObject : simulationContext.getSpatialObjects()) {
                        spatialObject.addPropertyChangeListener(this);
                    }
                    for (SpatialProcess spatialProcess : simulationContext.getSpatialProcesses()) {
                        spatialProcess.addPropertyChangeListener(this);
                        for (LocalParameter p : spatialProcess.getParameters()) {
                            p.addPropertyChangeListener(this);
                        }
                    }
                    for (SimulationContextParameter p : simulationContext.getSimulationContextParameters()) {
                        p.addPropertyChangeListener(this);
                    }
                }
                refreshData();
            }
        } else if (evt.getSource() instanceof GeometryContext && evt.getPropertyName().equals(GeometryContext.PROPERTY_STRUCTURE_MAPPINGS)) {
            StructureMapping[] oldValue = (StructureMapping[]) evt.getOldValue();
            if (oldValue != null) {
                for (StructureMapping mapping : oldValue) {
                    mapping.removePropertyChangeListener(this);
                    for (EditableSymbolTableEntry parameter : mapping.getParameters()) {
                        parameter.removePropertyChangeListener(this);
                    }
                }
            }
            StructureMapping[] newValue = (StructureMapping[]) evt.getNewValue();
            if (newValue != null) {
                for (StructureMapping mapping : newValue) {
                    mapping.addPropertyChangeListener(this);
                    for (EditableSymbolTableEntry parameter : mapping.getParameters()) {
                        parameter.addPropertyChangeListener(this);
                    }
                }
            }
            refreshData();
        } else if (evt.getSource() instanceof ReactionStep && (evt.getPropertyName().equals(ReactionStep.PROPERTY_NAME_KINETICS))) {
            Kinetics oldValue = (Kinetics) evt.getOldValue();
            if (oldValue != null) {
                oldValue.removePropertyChangeListener(this);
                for (KineticsParameter kineticsEditableSymbolTableEntry : oldValue.getKineticsParameters()) {
                    kineticsEditableSymbolTableEntry.removePropertyChangeListener(this);
                }
                for (ProxyParameter proxyEditableSymbolTableEntry : oldValue.getProxyParameters()) {
                    proxyEditableSymbolTableEntry.removePropertyChangeListener(this);
                }
                for (UnresolvedParameter unresolvedEditableSymbolTableEntry : oldValue.getUnresolvedParameters()) {
                    unresolvedEditableSymbolTableEntry.removePropertyChangeListener(this);
                }
            }
            Kinetics newValue = (Kinetics) evt.getNewValue();
            if (newValue != null) {
                newValue.addPropertyChangeListener(this);
                for (KineticsParameter kineticsEditableSymbolTableEntry : newValue.getKineticsParameters()) {
                    kineticsEditableSymbolTableEntry.addPropertyChangeListener(this);
                }
                for (ProxyParameter proxyEditableSymbolTableEntry : newValue.getProxyParameters()) {
                    proxyEditableSymbolTableEntry.addPropertyChangeListener(this);
                }
                for (UnresolvedParameter unresolvedEditableSymbolTableEntry : newValue.getUnresolvedParameters()) {
                    unresolvedEditableSymbolTableEntry.addPropertyChangeListener(this);
                }
            }
            refreshData();
        } else if (evt.getSource() instanceof SimulationContext && evt.getPropertyName().equals(SimulationContext.PROPERTY_NAME_SPATIALPROCESSES)) {
            SpatialProcess[] oldValue = (SpatialProcess[]) evt.getOldValue();
            if (oldValue != null) {
                for (SpatialProcess process : oldValue) {
                    process.removePropertyChangeListener(this);
                    for (EditableSymbolTableEntry parameter : process.getParameters()) {
                        parameter.removePropertyChangeListener(this);
                    }
                }
            }
            SpatialProcess[] newValue = (SpatialProcess[]) evt.getNewValue();
            if (newValue != null) {
                for (SpatialProcess process : newValue) {
                    process.addPropertyChangeListener(this);
                    for (EditableSymbolTableEntry parameter : process.getParameters()) {
                        parameter.addPropertyChangeListener(this);
                    }
                }
            }
            refreshData();
        } else if (evt.getSource() instanceof SimulationContext && evt.getPropertyName().equals(SimulationContext.PROPERTY_NAME_SPATIALOBJECTS)) {
            SpatialObject[] oldValue = (SpatialObject[]) evt.getOldValue();
            if (oldValue != null) {
                for (SpatialObject spatialObject : oldValue) {
                    spatialObject.removePropertyChangeListener(this);
                }
            }
            SpatialObject[] newValue = (SpatialObject[]) evt.getNewValue();
            if (newValue != null) {
                for (SpatialObject spatialObject : newValue) {
                    spatialObject.addPropertyChangeListener(this);
                }
            }
            refreshData();
        } else if (evt.getSource() instanceof SpatialObject && evt.getPropertyName().equals(SpatialObject.PROPERTY_NAME_QUANTITYCATEGORIESENABLED)) {
            refreshData();
        } else if (evt.getSource() instanceof SimulationContext && evt.getPropertyName().equals(SimulationContext.PROPERTY_NAME_SIMULATIONCONTEXTPARAMETERS)) {
            SimulationContextParameter[] oldValue = (SimulationContextParameter[]) evt.getOldValue();
            if (oldValue != null) {
                for (SimulationContextParameter param : oldValue) {
                    param.removePropertyChangeListener(this);
                }
            }
            SimulationContextParameter[] newValue = (SimulationContextParameter[]) evt.getNewValue();
            if (newValue != null) {
                for (SimulationContextParameter param : newValue) {
                    param.addPropertyChangeListener(this);
                }
            }
            refreshData();
        } else if (evt.getSource() instanceof Kinetics && (evt.getPropertyName().equals(Kinetics.PROPERTY_NAME_KINETICS_PARAMETERS))) {
            EditableSymbolTableEntry[] oldValue = (EditableSymbolTableEntry[]) evt.getOldValue();
            if (oldValue != null) {
                for (int i = 0; i < oldValue.length; i++) {
                    oldValue[i].removePropertyChangeListener(this);
                }
            }
            EditableSymbolTableEntry[] newValue = (EditableSymbolTableEntry[]) evt.getNewValue();
            if (newValue != null) {
                for (int i = 0; i < newValue.length; i++) {
                    newValue[i].addPropertyChangeListener(this);
                }
            }
            refreshData();
        // } else if(evt.getSource() instanceof ReactionRuleEmbedded) {
        // ReactionRuleEmbedded reactionRule = (ReactionRuleEmbedded) evt.getSource();
        // int changeRow = getRowIndex(reactionRule);
        // if (changeRow >= 0) {
        // fireTableRowsUpdated(changeRow, changeRow);
        // }
        }
    }
}

Example 9 with KineticsParameter

use of cbit.vcell.model.Kinetics.KineticsParameter in project vcell by virtualcell.

the class StochMathMapping method refreshMathDescription.

/**
 * set up a math description based on current simulationContext.
 */
@Override
protected void refreshMathDescription() throws MappingException, MatrixException, MathException, ExpressionException, ModelException {
    // use local variable instead of using getter all the time.
    SimulationContext simContext = getSimulationContext();
    GeometryClass geometryClass = simContext.getGeometry().getGeometrySpec().getSubVolumes()[0];
    Domain domain = new Domain(geometryClass);
    // local structure mapping list
    StructureMapping[] structureMappings = simContext.getGeometryContext().getStructureMappings();
    // We have to check if all the reactions are able to tranform to stochastic jump processes before generating the math.
    String stochChkMsg = simContext.getModel().isValidForStochApp();
    if (!(stochChkMsg.equals(""))) {
        throw new ModelException("Problem updating math description: " + simContext.getName() + "\n" + stochChkMsg);
    }
    simContext.checkValidity();
    // 
    if (simContext.getGeometry().getDimension() > 0) {
        throw new MappingException("nonspatial stochastic math mapping requires 0-dimensional geometry");
    }
    // 
    for (int i = 0; i < structureMappings.length; i++) {
        if (structureMappings[i] instanceof MembraneMapping) {
            if (((MembraneMapping) structureMappings[i]).getCalculateVoltage()) {
                throw new MappingException("electric potential not yet supported for particle models");
            }
        }
    }
    // 
    // fail if any events
    // 
    BioEvent[] bioEvents = simContext.getBioEvents();
    if (bioEvents != null && bioEvents.length > 0) {
        throw new MappingException("events not yet supported for particle-based models");
    }
    // 
    // verify that all structures are mapped to subvolumes and all subvolumes are mapped to a structure
    // 
    Structure[] structures = simContext.getGeometryContext().getModel().getStructures();
    for (int i = 0; i < structures.length; i++) {
        StructureMapping sm = simContext.getGeometryContext().getStructureMapping(structures[i]);
        if (sm == null || (sm instanceof FeatureMapping && ((FeatureMapping) sm).getGeometryClass() == null)) {
            throw new MappingException("model structure '" + structures[i].getName() + "' not mapped to a geometry subVolume");
        }
        if (sm != null && (sm instanceof MembraneMapping) && ((MembraneMapping) sm).getVolumeFractionParameter() != null) {
            Expression volFractExp = ((MembraneMapping) sm).getVolumeFractionParameter().getExpression();
            try {
                if (volFractExp != null) {
                    double volFract = volFractExp.evaluateConstant();
                    if (volFract >= 1.0) {
                        throw new MappingException("model structure '" + (getSimulationContext().getModel().getStructureTopology().getInsideFeature(((MembraneMapping) sm).getMembrane()).getName() + "' has volume fraction >= 1.0"));
                    }
                }
            } catch (ExpressionException e) {
                e.printStackTrace(System.out);
            }
        }
    }
    SubVolume[] subVolumes = simContext.getGeometryContext().getGeometry().getGeometrySpec().getSubVolumes();
    for (int i = 0; i < subVolumes.length; i++) {
        Structure[] mappedStructures = simContext.getGeometryContext().getStructuresFromGeometryClass(subVolumes[i]);
        if (mappedStructures == null || mappedStructures.length == 0) {
            throw new MappingException("geometry subVolume '" + subVolumes[i].getName() + "' not mapped from a model structure");
        }
    }
    // 
    // gather only those reactionSteps that are not "excluded"
    // 
    ReactionSpec[] reactionSpecs = simContext.getReactionContext().getReactionSpecs();
    Vector<ReactionStep> rsList = new Vector<ReactionStep>();
    for (int i = 0; i < reactionSpecs.length; i++) {
        if (!reactionSpecs[i].isExcluded()) {
            rsList.add(reactionSpecs[i].getReactionStep());
        }
    }
    // 
    for (ReactionStep reactionStep : rsList) {
        Kinetics.UnresolvedParameter[] unresolvedParameters = reactionStep.getKinetics().getUnresolvedParameters();
        if (unresolvedParameters != null && unresolvedParameters.length > 0) {
            StringBuffer buffer = new StringBuffer();
            for (int j = 0; j < unresolvedParameters.length; j++) {
                if (j > 0) {
                    buffer.append(", ");
                }
                buffer.append(unresolvedParameters[j].getName());
            }
            throw new MappingException("In Application '" + simContext.getName() + "', " + reactionStep.getDisplayType() + " '" + reactionStep.getName() + "' contains unresolved identifier(s): " + buffer);
        }
    }
    // 
    // create new MathDescription (based on simContext's previous MathDescription if possible)
    // 
    MathDescription oldMathDesc = simContext.getMathDescription();
    mathDesc = null;
    if (oldMathDesc != null) {
        if (oldMathDesc.getVersion() != null) {
            mathDesc = new MathDescription(oldMathDesc.getVersion());
        } else {
            mathDesc = new MathDescription(oldMathDesc.getName());
        }
    } else {
        mathDesc = new MathDescription(simContext.getName() + "_generated");
    }
    // 
    // temporarily place all variables in a hashtable (before binding) and discarding duplicates
    // 
    VariableHash varHash = new VariableHash();
    // 
    // conversion factors
    // 
    Model model = simContext.getModel();
    varHash.addVariable(new Constant(getMathSymbol(model.getKMOLE(), null), getIdentifierSubstitutions(model.getKMOLE().getExpression(), model.getKMOLE().getUnitDefinition(), null)));
    varHash.addVariable(new Constant(getMathSymbol(model.getN_PMOLE(), null), getIdentifierSubstitutions(model.getN_PMOLE().getExpression(), model.getN_PMOLE().getUnitDefinition(), null)));
    varHash.addVariable(new Constant(getMathSymbol(model.getPI_CONSTANT(), null), getIdentifierSubstitutions(model.getPI_CONSTANT().getExpression(), model.getPI_CONSTANT().getUnitDefinition(), null)));
    varHash.addVariable(new Constant(getMathSymbol(model.getFARADAY_CONSTANT(), null), getIdentifierSubstitutions(model.getFARADAY_CONSTANT().getExpression(), model.getFARADAY_CONSTANT().getUnitDefinition(), null)));
    varHash.addVariable(new Constant(getMathSymbol(model.getFARADAY_CONSTANT_NMOLE(), null), getIdentifierSubstitutions(model.getFARADAY_CONSTANT_NMOLE().getExpression(), model.getFARADAY_CONSTANT_NMOLE().getUnitDefinition(), null)));
    varHash.addVariable(new Constant(getMathSymbol(model.getGAS_CONSTANT(), null), getIdentifierSubstitutions(model.getGAS_CONSTANT().getExpression(), model.getGAS_CONSTANT().getUnitDefinition(), null)));
    varHash.addVariable(new Constant(getMathSymbol(model.getTEMPERATURE(), null), getIdentifierSubstitutions(new Expression(simContext.getTemperatureKelvin()), model.getTEMPERATURE().getUnitDefinition(), null)));
    Enumeration<SpeciesContextMapping> enum1 = getSpeciesContextMappings();
    while (enum1.hasMoreElements()) {
        SpeciesContextMapping scm = enum1.nextElement();
        if (scm.getVariable() instanceof StochVolVariable) {
            varHash.addVariable(scm.getVariable());
        }
    }
    // deals with model parameters
    ModelParameter[] modelParameters = simContext.getModel().getModelParameters();
    for (int j = 0; j < modelParameters.length; j++) {
        Expression expr = getSubstitutedExpr(modelParameters[j].getExpression(), true, false);
        expr = getIdentifierSubstitutions(expr, modelParameters[j].getUnitDefinition(), geometryClass);
        varHash.addVariable(newFunctionOrConstant(getMathSymbol(modelParameters[j], geometryClass), expr, geometryClass));
    }
    // added July 2009, ElectricalStimulusParameter electric mapping tab
    ElectricalStimulus[] elecStimulus = simContext.getElectricalStimuli();
    if (elecStimulus.length > 0) {
        throw new MappingException("Modles with electrophysiology are not supported for stochastic applications.");
    }
    for (int j = 0; j < structureMappings.length; j++) {
        if (structureMappings[j] instanceof MembraneMapping) {
            MembraneMapping memMapping = (MembraneMapping) structureMappings[j];
            Parameter initialVoltageParm = memMapping.getInitialVoltageParameter();
            try {
                Expression exp = initialVoltageParm.getExpression();
                exp.evaluateConstant();
                varHash.addVariable(newFunctionOrConstant(getMathSymbol(memMapping.getMembrane().getMembraneVoltage(), memMapping.getGeometryClass()), getIdentifierSubstitutions(memMapping.getInitialVoltageParameter().getExpression(), memMapping.getInitialVoltageParameter().getUnitDefinition(), memMapping.getGeometryClass()), memMapping.getGeometryClass()));
            } catch (ExpressionException e) {
                e.printStackTrace(System.out);
                throw new MappingException("Membrane initial voltage: " + initialVoltageParm.getName() + " cannot be evaluated as constant.");
            }
        }
    }
    // 
    for (ReactionStep rs : rsList) {
        if (rs.getKinetics() instanceof LumpedKinetics) {
            throw new RuntimeException("Lumped Kinetics not yet supported for Stochastic Math Generation");
        }
        Kinetics.KineticsParameter[] parameters = rs.getKinetics().getKineticsParameters();
        for (KineticsParameter parameter : parameters) {
            // 
            if ((parameter.getRole() == Kinetics.ROLE_CurrentDensity) && (parameter.getExpression() == null || parameter.getExpression().isZero())) {
                continue;
            }
            // 
            // don't add rate, we'll do it later when creating the jump processes
            // 
            // if (parameter.getRole() == Kinetics.ROLE_ReactionRate) {
            // continue;
            // }
            // 
            // don't add mass action reverse parameter if irreversible
            // 
            // if (!rs.isReversible() && parameters[i].getRole() == Kinetics.ROLE_KReverse){
            // continue;
            // }
            Expression expr = getSubstitutedExpr(parameter.getExpression(), true, false);
            varHash.addVariable(newFunctionOrConstant(getMathSymbol(parameter, geometryClass), getIdentifierSubstitutions(expr, parameter.getUnitDefinition(), geometryClass), geometryClass));
        }
    }
    // the parameter "Size" is already put into mathsymbolmapping in refreshSpeciesContextMapping()
    for (int i = 0; i < structureMappings.length; i++) {
        StructureMapping sm = structureMappings[i];
        StructureMapping.StructureMappingParameter parm = sm.getParameterFromRole(StructureMapping.ROLE_Size);
        if (parm.getExpression() != null) {
            try {
                double value = parm.getExpression().evaluateConstant();
                varHash.addVariable(new Constant(getMathSymbol(parm, sm.getGeometryClass()), new Expression(value)));
            } catch (ExpressionException e) {
                // varHash.addVariable(new Function(getMathSymbol0(parm,sm),getIdentifierSubstitutions(parm.getExpression(),parm.getUnitDefinition(),sm)));
                e.printStackTrace(System.out);
                throw new MappingException("Size of structure:" + sm.getNameScope().getName() + " cannot be evaluated as constant.");
            }
        }
    }
    SpeciesContextSpec[] speciesContextSpecs = getSimulationContext().getReactionContext().getSpeciesContextSpecs();
    addInitialConditions(domain, speciesContextSpecs, varHash);
    // 
    // constant species (either function or constant)
    // 
    enum1 = getSpeciesContextMappings();
    while (enum1.hasMoreElements()) {
        SpeciesContextMapping scm = (SpeciesContextMapping) enum1.nextElement();
        if (scm.getVariable() instanceof Constant) {
            varHash.addVariable(scm.getVariable());
        }
    }
    // 
    if (simContext.getGeometryContext().getGeometry() != null) {
        try {
            mathDesc.setGeometry(simContext.getGeometryContext().getGeometry());
        } catch (java.beans.PropertyVetoException e) {
            e.printStackTrace(System.out);
            throw new MappingException("failure setting geometry " + e.getMessage());
        }
    } else {
        throw new MappingException("Geometry must be defined in Application " + simContext.getName());
    }
    // 
    // create subDomains
    // 
    SubVolume subVolume = simContext.getGeometry().getGeometrySpec().getSubVolumes()[0];
    SubDomain subDomain = new CompartmentSubDomain(subVolume.getName(), 0);
    mathDesc.addSubDomain(subDomain);
    // 
    // functions: species which is not a variable, but has dependency expression
    // 
    enum1 = getSpeciesContextMappings();
    while (enum1.hasMoreElements()) {
        SpeciesContextMapping scm = (SpeciesContextMapping) enum1.nextElement();
        if (scm.getVariable() == null && scm.getDependencyExpression() != null) {
            StructureMapping sm = simContext.getGeometryContext().getStructureMapping(scm.getSpeciesContext().getStructure());
            Expression exp = scm.getDependencyExpression();
            exp.bindExpression(this);
            SpeciesCountParameter spCountParam = getSpeciesCountParameter(scm.getSpeciesContext());
            varHash.addVariable(new Function(getMathSymbol(spCountParam, sm.getGeometryClass()), getIdentifierSubstitutions(exp, spCountParam.getUnitDefinition(), sm.getGeometryClass()), domain));
        }
    }
    addJumpProcesses(varHash, geometryClass, subDomain);
    // 
    for (int i = 0; i < fieldMathMappingParameters.length; i++) {
        if (fieldMathMappingParameters[i] instanceof UnitFactorParameter) {
            varHash.addVariable(newFunctionOrConstant(getMathSymbol(fieldMathMappingParameters[i], geometryClass), getIdentifierSubstitutions(fieldMathMappingParameters[i].getExpression(), fieldMathMappingParameters[i].getUnitDefinition(), geometryClass), fieldMathMappingParameters[i].getGeometryClass()));
        }
    }
    // 
    // set Variables to MathDescription all at once with the order resolved by "VariableHash"
    // 
    mathDesc.setAllVariables(varHash.getAlphabeticallyOrderedVariables());
    // 
    // set up variable initial conditions in subDomain
    // 
    SpeciesContextSpec[] scSpecs = simContext.getReactionContext().getSpeciesContextSpecs();
    for (int i = 0; i < speciesContextSpecs.length; i++) {
        // get stochastic variable by name
        SpeciesCountParameter spCountParam = getSpeciesCountParameter(speciesContextSpecs[i].getSpeciesContext());
        StructureMapping sm = simContext.getGeometryContext().getStructureMapping(speciesContextSpecs[i].getSpeciesContext().getStructure());
        String varName = getMathSymbol(spCountParam, sm.getGeometryClass());
        StochVolVariable var = (StochVolVariable) mathDesc.getVariable(varName);
        // stochastic use initial number of particles
        SpeciesContextSpec.SpeciesContextSpecParameter initParm = scSpecs[i].getInitialCountParameter();
        // stochastic variables initial expression.
        if (initParm != null) {
            VarIniCondition varIni = null;
            if (!scSpecs[i].isConstant() && getSimulationContext().isRandomizeInitCondition()) {
                varIni = new VarIniPoissonExpectedCount(var, new Expression(getMathSymbol(initParm, sm.getGeometryClass())));
            } else {
                varIni = new VarIniCount(var, new Expression(getMathSymbol(initParm, sm.getGeometryClass())));
            }
            subDomain.addVarIniCondition(varIni);
        }
    }
    // 
    for (int i = 0; i < fieldMathMappingParameters.length; i++) {
        if (fieldMathMappingParameters[i] instanceof UnitFactorParameter) {
            Variable variable = newFunctionOrConstant(getMathSymbol(fieldMathMappingParameters[i], geometryClass), getIdentifierSubstitutions(fieldMathMappingParameters[i].getExpression(), fieldMathMappingParameters[i].getUnitDefinition(), geometryClass), fieldMathMappingParameters[i].getGeometryClass());
            if (mathDesc.getVariable(variable.getName()) == null) {
                mathDesc.addVariable(variable);
            }
        }
        if (fieldMathMappingParameters[i] instanceof ObservableCountParameter) {
            Variable variable = newFunctionOrConstant(getMathSymbol(fieldMathMappingParameters[i], geometryClass), getIdentifierSubstitutions(fieldMathMappingParameters[i].getExpression(), fieldMathMappingParameters[i].getUnitDefinition(), geometryClass), fieldMathMappingParameters[i].getGeometryClass());
            if (mathDesc.getVariable(variable.getName()) == null) {
                mathDesc.addVariable(variable);
            }
        }
    }
    if (!mathDesc.isValid()) {
        System.out.println(mathDesc.getVCML_database());
        throw new MappingException("generated an invalid mathDescription: " + mathDesc.getWarning());
    }
}

Example 10 with KineticsParameter

use of cbit.vcell.model.Kinetics.KineticsParameter in project vcell by virtualcell.

the class StructureAnalyzer method getCorrectedRateExpression.

public Expression getCorrectedRateExpression(ReactionStep reactionStep, ReactionParticipant reactionParticipant, RateType rateType) throws Exception {
    if (reactionParticipant instanceof Catalyst) {
        throw new Exception("Catalyst " + reactionParticipant + " doesn't have a rate for this reaction");
    // return new Expression(0.0);
    }
    double stoich = reactionStep.getStoichiometry(reactionParticipant.getSpeciesContext());
    if (stoich == 0.0) {
        return new Expression(0.0);
    }
    // 
    // make distributed rate with correct stoichiometry for this participant
    // 
    VCUnitDefinition correctedReactionRateUnit = null;
    Expression distribRate = null;
    if (reactionStep.getKinetics() instanceof DistributedKinetics) {
        DistributedKinetics distributedKinetics = (DistributedKinetics) reactionStep.getKinetics();
        KineticsParameter distribReactionRateParameter = distributedKinetics.getReactionRateParameter();
        distribRate = new Expression(distribReactionRateParameter, mathMapping.getNameScope());
        correctedReactionRateUnit = distribReactionRateParameter.getUnitDefinition();
    } else if (reactionStep.getKinetics() instanceof LumpedKinetics) {
        // 
        // need to put this into concentration/time with respect to structure for reaction.
        // 
        Structure.StructureSize structureSize = reactionStep.getStructure().getStructureSize();
        LumpedKinetics lumpedKinetics = (LumpedKinetics) reactionStep.getKinetics();
        KineticsParameter lumpedReactionRateParameter = lumpedKinetics.getLumpedReactionRateParameter();
        Expression lumpedReactionRateExp = new Expression(lumpedReactionRateParameter, mathMapping.getNameScope());
        distribRate = Expression.div(lumpedReactionRateExp, new Expression(structureSize, mathMapping.getNameScope()));
        ;
        correctedReactionRateUnit = lumpedReactionRateParameter.getUnitDefinition().divideBy(structureSize.getUnitDefinition());
    }
    // correct for stoichiometry
    Expression distribRateWithStoich = distribRate;
    if (stoich != 1) {
        distribRateWithStoich = Expression.mult(new Expression(stoich), distribRateWithStoich);
    }
    // flux correction if reaction and reactionParticipant are in different compartments. (not necessarily dimensionless, use KFlux parameter).
    Expression distribRateWithStoichFlux = distribRateWithStoich;
    if (reactionStep.getStructure() != reactionParticipant.getStructure()) {
        StructureMapping reactionSM = mathMapping.getSimulationContext().getGeometryContext().getStructureMapping(reactionStep.getStructure());
        StructureMapping speciesSM = mathMapping.getSimulationContext().getGeometryContext().getStructureMapping(reactionParticipant.getStructure());
        Parameter fluxCorrectionParameter = mathMapping.getFluxCorrectionParameter(reactionSM, speciesSM);
        Expression fluxCorrection = new Expression(fluxCorrectionParameter, mathMapping.getNameScope());
        distribRateWithStoichFlux = Expression.mult(fluxCorrection, distribRateWithStoichFlux);
        correctedReactionRateUnit = correctedReactionRateUnit.multiplyBy(fluxCorrectionParameter.getUnitDefinition());
    }
    // apply unit factor for difference substance
    ModelUnitSystem unitSystem = mathMapping.getSimulationContext().getModel().getUnitSystem();
    VCUnitDefinition timeUnit = unitSystem.getTimeUnit();
    VCUnitDefinition speciesConcUnit = reactionParticipant.getSpeciesContext().getUnitDefinition();
    VCUnitDefinition speciesConcRateUnit = speciesConcUnit.divideBy(timeUnit);
    Expression unitFactor = null;
    if (rateType == RateType.ConcentrationRate) {
        unitFactor = mathMapping.getUnitFactor(speciesConcRateUnit.divideBy(correctedReactionRateUnit));
    } else if (rateType == RateType.ResolvedFluxRate) {
        unitFactor = mathMapping.getUnitFactor(speciesConcRateUnit.multiplyBy(unitSystem.getLengthUnit()).divideBy(correctedReactionRateUnit));
    }
    return Expression.mult(unitFactor, distribRateWithStoichFlux).flatten();
}