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Example 6 with ParticleJumpProcess

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

the class ParticleMathMapping method refreshMathDescription.

/**
 * This method was created in VisualAge.
 */
private void refreshMathDescription() throws MappingException, MatrixException, MathException, ExpressionException, ModelException {
    getSimulationContext().checkValidity();
    if (getSimulationContext().getGeometry().getDimension() == 0) {
        throw new MappingException("particle math mapping requires spatial geometry - dimension >= 1");
    }
    StructureMapping[] structureMappings = getSimulationContext().getGeometryContext().getStructureMappings();
    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 = getSimulationContext().getBioEvents();
    if (bioEvents != null && bioEvents.length > 0) {
        throw new MappingException("events not yet supported for particle-based models");
    }
    // 
    // gather only those reactionSteps that are not "excluded"
    // 
    ReactionSpec[] reactionSpecs = getSimulationContext().getReactionContext().getReactionSpecs();
    Vector<ReactionStep> rsList = new Vector<ReactionStep>();
    for (int i = 0; i < reactionSpecs.length; i++) {
        if (reactionSpecs[i].isExcluded() == false) {
            if (reactionSpecs[i].isFast()) {
                throw new MappingException("fast reactions not supported for particle models");
            }
            rsList.add(reactionSpecs[i].getReactionStep());
        }
    }
    ReactionStep[] reactionSteps = new ReactionStep[rsList.size()];
    rsList.copyInto(reactionSteps);
    // 
    for (int i = 0; i < reactionSteps.length; i++) {
        Kinetics.UnresolvedParameter[] unresolvedParameters = reactionSteps[i].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(reactionSteps[i].getDisplayType() + " '" + reactionSteps[i].getName() + "' contains unresolved identifier(s): " + buffer);
        }
    }
    // 
    // temporarily place all variables in a hashtable (before binding) and discarding duplicates (check for equality)
    // 
    VariableHash varHash = new VariableHash();
    // //
    // // verify that all structures are mapped to geometry classes and all geometry classes are mapped to a structure
    // //
    // Structure structures[] = getSimulationContext().getGeometryContext().getModel().getStructures();
    // for (int i = 0; i < structures.length; i++){
    // StructureMapping sm = getSimulationContext().getGeometryContext().getStructureMapping(structures[i]);
    // if (sm==null || (sm.getGeometryClass() == null)){
    // throw new MappingException("model structure '"+structures[i].getName()+"' not mapped to a geometry subdomain");
    // }
    // if (sm.getUnitSizeParameter()!=null){
    // Expression unitSizeExp = sm.getUnitSizeParameter().getExpression();
    // if(unitSizeExp != null)
    // {
    // try {
    // double unitSize = unitSizeExp.evaluateConstant();
    // if (unitSize != 1.0){
    // throw new MappingException("model structure '"+sm.getStructure().getName()+"' unit size = "+unitSize+" != 1.0 ... partial volume or surface mapping not yet supported for particles");
    // }
    // }catch (ExpressionException e){
    // e.printStackTrace(System.out);
    // throw new MappingException("couldn't evaluate unit size for model structure '"+sm.getStructure().getName()+"' : "+e.getMessage());
    // }
    // }
    // }
    // }
    // {
    // GeometryClass[] geometryClass = getSimulationContext().getGeometryContext().getGeometry().getGeometryClasses();
    // for (int i = 0; i < geometryClass.length; i++){
    // Structure[] mappedStructures = getSimulationContext().getGeometryContext().getStructuresFromGeometryClass(geometryClass[i]);
    // if (mappedStructures==null || mappedStructures.length==0){
    // throw new MappingException("geometryClass '"+geometryClass[i].getName()+"' not mapped from a model structure");
    // }
    // }
    // }
    // deals with model parameters
    Model model = getSimulationContext().getModel();
    ModelUnitSystem modelUnitSystem = model.getUnitSystem();
    ModelParameter[] modelParameters = model.getModelParameters();
    // populate in globalParameterVariants hashtable
    for (int j = 0; j < modelParameters.length; j++) {
        Expression modelParamExpr = modelParameters[j].getExpression();
        GeometryClass geometryClass = getDefaultGeometryClass(modelParamExpr);
        modelParamExpr = getIdentifierSubstitutions(modelParamExpr, modelParameters[j].getUnitDefinition(), geometryClass);
        varHash.addVariable(newFunctionOrConstant(getMathSymbol(modelParameters[j], geometryClass), modelParamExpr, geometryClass));
    }
    // 
    // create new MathDescription (based on simContext's previous MathDescription if possible)
    // 
    MathDescription oldMathDesc = getSimulationContext().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(getSimulationContext().getName() + "_generated");
    }
    // 
    // volume particle variables
    // 
    Enumeration<SpeciesContextMapping> enum1 = getSpeciesContextMappings();
    while (enum1.hasMoreElements()) {
        SpeciesContextMapping scm = enum1.nextElement();
        if (scm.getVariable() instanceof ParticleVariable) {
            if (!(mathDesc.getVariable(scm.getVariable().getName()) instanceof ParticleVariable)) {
                varHash.addVariable(scm.getVariable());
            }
        }
    }
    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(getSimulationContext().getTemperatureKelvin()), model.getTEMPERATURE().getUnitDefinition(), null)));
    // 
    for (int j = 0; j < structureMappings.length; j++) {
        if (structureMappings[j] instanceof MembraneMapping) {
            MembraneMapping membraneMapping = (MembraneMapping) structureMappings[j];
            GeometryClass geometryClass = membraneMapping.getGeometryClass();
            // 
            // don't calculate voltage, still may need it though
            // 
            Parameter initialVoltageParm = membraneMapping.getInitialVoltageParameter();
            Variable voltageFunction = newFunctionOrConstant(getMathSymbol(membraneMapping.getMembrane().getMembraneVoltage(), geometryClass), getIdentifierSubstitutions(initialVoltageParm.getExpression(), initialVoltageParm.getUnitDefinition(), geometryClass), geometryClass);
            varHash.addVariable(voltageFunction);
            varHash.addVariable(newFunctionOrConstant(getMathSymbol(membraneMapping.getMembrane().getMembraneVoltage(), membraneMapping.getGeometryClass()), getIdentifierSubstitutions(membraneMapping.getInitialVoltageParameter().getExpression(), membraneMapping.getInitialVoltageParameter().getUnitDefinition(), membraneMapping.getGeometryClass()), membraneMapping.getGeometryClass()));
        }
    }
    // 
    for (int j = 0; j < reactionSteps.length; j++) {
        ReactionStep rs = reactionSteps[j];
        if (getSimulationContext().getReactionContext().getReactionSpec(rs).isExcluded()) {
            continue;
        }
        Kinetics.KineticsParameter[] parameters = rs.getKinetics().getKineticsParameters();
        GeometryClass geometryClass = null;
        if (rs.getStructure() != null) {
            geometryClass = getSimulationContext().getGeometryContext().getStructureMapping(rs.getStructure()).getGeometryClass();
        }
        if (parameters != null) {
            for (int i = 0; i < parameters.length; i++) {
                // Reaction rate, currentDensity, LumpedCurrent and null parameters are not going to displayed in the particle math description.
                if (((parameters[i].getRole() == Kinetics.ROLE_CurrentDensity) || (parameters[i].getRole() == Kinetics.ROLE_LumpedCurrent) || (parameters[i].getRole() == Kinetics.ROLE_ReactionRate)) || (parameters[i].getExpression() == null)) {
                    continue;
                }
                varHash.addVariable(newFunctionOrConstant(getMathSymbol(parameters[i], geometryClass), getIdentifierSubstitutions(parameters[i].getExpression(), parameters[i].getUnitDefinition(), geometryClass), geometryClass));
            }
        }
    }
    // 
    // initial constants (either function or constant)
    // 
    SpeciesContextSpec[] speciesContextSpecs = getSimulationContext().getReactionContext().getSpeciesContextSpecs();
    for (int i = 0; i < speciesContextSpecs.length; i++) {
        SpeciesContextSpecParameter initParm = null;
        Expression initExpr = null;
        if (getSimulationContext().isUsingConcentration()) {
            initParm = speciesContextSpecs[i].getParameterFromRole(SpeciesContextSpec.ROLE_InitialConcentration);
            initExpr = new Expression(initParm.getExpression());
        // if (speciesContextSpecs[i].getSpeciesContext().getStructure() instanceof Feature) {
        // initExpr = Expression.div(initExpr, new Expression(model.getKMOLE, getNameScope())).flatten();
        // }
        } else {
            initParm = speciesContextSpecs[i].getParameterFromRole(SpeciesContextSpec.ROLE_InitialCount);
            initExpr = new Expression(initParm.getExpression());
        }
        if (initExpr != null) {
            StructureMapping sm = getSimulationContext().getGeometryContext().getStructureMapping(speciesContextSpecs[i].getSpeciesContext().getStructure());
            String[] symbols = initExpr.getSymbols();
            // Check if 'initExpr' has other speciesContexts in its expression, need to replace it with 'spContext_init'
            for (int j = 0; symbols != null && j < symbols.length; j++) {
                // if symbol is a speciesContext, replacing it with a reference to initial condition for that speciesContext.
                SpeciesContext spC = null;
                SymbolTableEntry ste = initExpr.getSymbolBinding(symbols[j]);
                if (ste instanceof SpeciesContextSpecProxyParameter) {
                    SpeciesContextSpecProxyParameter spspp = (SpeciesContextSpecProxyParameter) ste;
                    if (spspp.getTarget() instanceof SpeciesContext) {
                        spC = (SpeciesContext) spspp.getTarget();
                        SpeciesContextSpec spcspec = getSimulationContext().getReactionContext().getSpeciesContextSpec(spC);
                        SpeciesContextSpecParameter spCInitParm = spcspec.getParameterFromRole(SpeciesContextSpec.ROLE_InitialConcentration);
                        // if initConc param expression is null, try initCount
                        if (spCInitParm.getExpression() == null) {
                            spCInitParm = spcspec.getParameterFromRole(SpeciesContextSpec.ROLE_InitialCount);
                        }
                        // need to get init condn expression, but can't get it from getMathSymbol() (mapping between bio and math), hence get it as below.
                        Expression scsInitExpr = new Expression(spCInitParm, getNameScope());
                        // scsInitExpr.bindExpression(this);
                        initExpr.substituteInPlace(new Expression(spC.getName()), scsInitExpr);
                    }
                }
            }
            // now create the appropriate function for the current speciesContextSpec.
            varHash.addVariable(newFunctionOrConstant(getMathSymbol(initParm, sm.getGeometryClass()), getIdentifierSubstitutions(initExpr, initParm.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
        }
    }
    // 
    for (int i = 0; i < speciesContextSpecs.length; i++) {
        SpeciesContextSpec.SpeciesContextSpecParameter diffParm = speciesContextSpecs[i].getParameterFromRole(SpeciesContextSpec.ROLE_DiffusionRate);
        if (diffParm != null) {
            StructureMapping sm = getSimulationContext().getGeometryContext().getStructureMapping(speciesContextSpecs[i].getSpeciesContext().getStructure());
            varHash.addVariable(newFunctionOrConstant(getMathSymbol(diffParm, sm.getGeometryClass()), getIdentifierSubstitutions(diffParm.getExpression(), diffParm.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
        }
    }
    // 
    for (int i = 0; i < speciesContextSpecs.length; i++) {
        SpeciesContextSpec.SpeciesContextSpecParameter bc_xm = speciesContextSpecs[i].getParameterFromRole(SpeciesContextSpec.ROLE_BoundaryValueXm);
        StructureMapping sm = getSimulationContext().getGeometryContext().getStructureMapping(speciesContextSpecs[i].getSpeciesContext().getStructure());
        if (bc_xm != null && (bc_xm.getExpression() != null)) {
            varHash.addVariable(newFunctionOrConstant(getMathSymbol(bc_xm, sm.getGeometryClass()), getIdentifierSubstitutions(bc_xm.getExpression(), bc_xm.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
        }
        SpeciesContextSpec.SpeciesContextSpecParameter bc_xp = speciesContextSpecs[i].getParameterFromRole(SpeciesContextSpec.ROLE_BoundaryValueXp);
        if (bc_xp != null && (bc_xp.getExpression() != null)) {
            varHash.addVariable(newFunctionOrConstant(getMathSymbol(bc_xp, sm.getGeometryClass()), getIdentifierSubstitutions(bc_xp.getExpression(), bc_xp.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
        }
        SpeciesContextSpec.SpeciesContextSpecParameter bc_ym = speciesContextSpecs[i].getParameterFromRole(SpeciesContextSpec.ROLE_BoundaryValueYm);
        if (bc_ym != null && (bc_ym.getExpression() != null)) {
            varHash.addVariable(newFunctionOrConstant(getMathSymbol(bc_ym, sm.getGeometryClass()), getIdentifierSubstitutions(bc_ym.getExpression(), bc_ym.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
        }
        SpeciesContextSpec.SpeciesContextSpecParameter bc_yp = speciesContextSpecs[i].getParameterFromRole(SpeciesContextSpec.ROLE_BoundaryValueYp);
        if (bc_yp != null && (bc_yp.getExpression() != null)) {
            varHash.addVariable(newFunctionOrConstant(getMathSymbol(bc_yp, sm.getGeometryClass()), getIdentifierSubstitutions(bc_yp.getExpression(), bc_yp.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
        }
        SpeciesContextSpec.SpeciesContextSpecParameter bc_zm = speciesContextSpecs[i].getParameterFromRole(SpeciesContextSpec.ROLE_BoundaryValueZm);
        if (bc_zm != null && (bc_zm.getExpression() != null)) {
            varHash.addVariable(newFunctionOrConstant(getMathSymbol(bc_zm, sm.getGeometryClass()), getIdentifierSubstitutions(bc_zm.getExpression(), bc_zm.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
        }
        SpeciesContextSpec.SpeciesContextSpecParameter bc_zp = speciesContextSpecs[i].getParameterFromRole(SpeciesContextSpec.ROLE_BoundaryValueZp);
        if (bc_zp != null && (bc_zp.getExpression() != null)) {
            varHash.addVariable(newFunctionOrConstant(getMathSymbol(bc_zp, sm.getGeometryClass()), getIdentifierSubstitutions(bc_zp.getExpression(), bc_zp.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
        }
    }
    // 
    for (int i = 0; i < speciesContextSpecs.length; i++) {
        SpeciesContextSpec.SpeciesContextSpecParameter advection_velX = speciesContextSpecs[i].getParameterFromRole(SpeciesContextSpec.ROLE_VelocityX);
        StructureMapping sm = getSimulationContext().getGeometryContext().getStructureMapping(speciesContextSpecs[i].getSpeciesContext().getStructure());
        GeometryClass geometryClass = sm.getGeometryClass();
        if (advection_velX != null && (advection_velX.getExpression() != null)) {
            varHash.addVariable(newFunctionOrConstant(getMathSymbol(advection_velX, geometryClass), getIdentifierSubstitutions(advection_velX.getExpression(), advection_velX.getUnitDefinition(), geometryClass), geometryClass));
        }
        SpeciesContextSpec.SpeciesContextSpecParameter advection_velY = speciesContextSpecs[i].getParameterFromRole(SpeciesContextSpec.ROLE_VelocityY);
        if (advection_velY != null && (advection_velY.getExpression() != null)) {
            varHash.addVariable(newFunctionOrConstant(getMathSymbol(advection_velY, geometryClass), getIdentifierSubstitutions(advection_velY.getExpression(), advection_velY.getUnitDefinition(), geometryClass), geometryClass));
        }
        SpeciesContextSpec.SpeciesContextSpecParameter advection_velZ = speciesContextSpecs[i].getParameterFromRole(SpeciesContextSpec.ROLE_VelocityZ);
        if (advection_velZ != null && (advection_velZ.getExpression() != null)) {
            varHash.addVariable(newFunctionOrConstant(getMathSymbol(advection_velZ, geometryClass), getIdentifierSubstitutions(advection_velZ.getExpression(), advection_velZ.getUnitDefinition(), geometryClass), geometryClass));
        }
    }
    // 
    // 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());
        }
    }
    // 
    // conversion factors
    // 
    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.getKMILLIVOLTS(), null), getIdentifierSubstitutions(model.getKMILLIVOLTS().getExpression(), model.getKMILLIVOLTS().getUnitDefinition(), null)));
    varHash.addVariable(new Constant(getMathSymbol(model.getK_GHK(), null), getIdentifierSubstitutions(model.getK_GHK().getExpression(), model.getK_GHK().getUnitDefinition(), null)));
    // 
    for (int i = 0; i < structureMappings.length; i++) {
        StructureMapping sm = structureMappings[i];
        if (getSimulationContext().getGeometry().getDimension() == 0) {
            StructureMappingParameter sizeParm = sm.getSizeParameter();
            if (sizeParm != null && sizeParm.getExpression() != null) {
                varHash.addVariable(newFunctionOrConstant(getMathSymbol(sizeParm, sm.getGeometryClass()), getIdentifierSubstitutions(sizeParm.getExpression(), sizeParm.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
            } else {
                if (sm instanceof MembraneMapping) {
                    MembraneMapping mm = (MembraneMapping) sm;
                    StructureMappingParameter volFrac = mm.getVolumeFractionParameter();
                    if (volFrac != null && volFrac.getExpression() != null) {
                        varHash.addVariable(newFunctionOrConstant(getMathSymbol(volFrac, sm.getGeometryClass()), getIdentifierSubstitutions(volFrac.getExpression(), volFrac.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
                    }
                    StructureMappingParameter surfToVol = mm.getSurfaceToVolumeParameter();
                    if (surfToVol != null && surfToVol.getExpression() != null) {
                        varHash.addVariable(newFunctionOrConstant(getMathSymbol(surfToVol, sm.getGeometryClass()), getIdentifierSubstitutions(surfToVol.getExpression(), surfToVol.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
                    }
                }
            }
        } else {
            Parameter parm = sm.getParameterFromRole(StructureMapping.ROLE_AreaPerUnitArea);
            if (parm != null && parm.getExpression() != null && sm.getGeometryClass() instanceof SurfaceClass) {
                varHash.addVariable(newFunctionOrConstant(getMathSymbol(parm, sm.getGeometryClass()), getIdentifierSubstitutions(parm.getExpression(), parm.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
            }
            parm = sm.getParameterFromRole(StructureMapping.ROLE_AreaPerUnitVolume);
            if (parm != null && parm.getExpression() != null && sm.getGeometryClass() instanceof SubVolume) {
                varHash.addVariable(newFunctionOrConstant(getMathSymbol(parm, sm.getGeometryClass()), getIdentifierSubstitutions(parm.getExpression(), parm.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
            }
            parm = sm.getParameterFromRole(StructureMapping.ROLE_VolumePerUnitArea);
            if (parm != null && parm.getExpression() != null && sm.getGeometryClass() instanceof SurfaceClass) {
                varHash.addVariable(newFunctionOrConstant(getMathSymbol(parm, sm.getGeometryClass()), getIdentifierSubstitutions(parm.getExpression(), parm.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
            }
            parm = sm.getParameterFromRole(StructureMapping.ROLE_VolumePerUnitVolume);
            if (parm != null && parm.getExpression() != null && sm.getGeometryClass() instanceof SubVolume) {
                varHash.addVariable(newFunctionOrConstant(getMathSymbol(parm, sm.getGeometryClass()), getIdentifierSubstitutions(parm.getExpression(), parm.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
            }
        }
    }
    // 
    // functions
    // 
    enum1 = getSpeciesContextMappings();
    while (enum1.hasMoreElements()) {
        SpeciesContextMapping scm = (SpeciesContextMapping) enum1.nextElement();
        if (scm.getVariable() == null && scm.getDependencyExpression() != null) {
            StructureMapping sm = getSimulationContext().getGeometryContext().getStructureMapping(scm.getSpeciesContext().getStructure());
            Variable dependentVariable = newFunctionOrConstant(getMathSymbol(scm.getSpeciesContext(), sm.getGeometryClass()), getIdentifierSubstitutions(scm.getDependencyExpression(), scm.getSpeciesContext().getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass());
            dependentVariable.setDomain(new Domain(sm.getGeometryClass()));
            varHash.addVariable(dependentVariable);
        }
    }
    // 
    for (int i = 0; i < fieldMathMappingParameters.length; i++) {
        if (fieldMathMappingParameters[i] instanceof UnitFactorParameter) {
            GeometryClass geometryClass = fieldMathMappingParameters[i].getGeometryClass();
            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());
    // 
    if (getSimulationContext().getGeometryContext().getGeometry() != null) {
        try {
            mathDesc.setGeometry(getSimulationContext().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");
    }
    // 
    // create subdomains (volume and surfaces)
    // 
    GeometryClass[] geometryClasses = getSimulationContext().getGeometryContext().getGeometry().getGeometryClasses();
    for (int k = 0; k < geometryClasses.length; k++) {
        if (geometryClasses[k] instanceof SubVolume) {
            SubVolume subVolume = (SubVolume) geometryClasses[k];
            // 
            // get priority of subDomain
            // 
            // now does not have to match spatial feature, *BUT* needs to be unique
            int priority = k;
            // 
            // create subDomain
            // 
            CompartmentSubDomain subDomain = new CompartmentSubDomain(subVolume.getName(), priority);
            mathDesc.addSubDomain(subDomain);
            // 
            // assign boundary condition types
            // 
            StructureMapping[] mappedSMs = getSimulationContext().getGeometryContext().getStructureMappings(subVolume);
            FeatureMapping mappedFM = null;
            for (int i = 0; i < mappedSMs.length; i++) {
                if (mappedSMs[i] instanceof FeatureMapping) {
                    if (mappedFM != null) {
                        lg.warn("WARNING:::: MathMapping.refreshMathDescription() ... assigning boundary condition types not unique");
                    }
                    mappedFM = (FeatureMapping) mappedSMs[i];
                }
            }
            if (mappedFM != null) {
                subDomain.setBoundaryConditionXm(mappedFM.getBoundaryConditionTypeXm());
                subDomain.setBoundaryConditionXp(mappedFM.getBoundaryConditionTypeXp());
                if (getSimulationContext().getGeometry().getDimension() > 1) {
                    subDomain.setBoundaryConditionYm(mappedFM.getBoundaryConditionTypeYm());
                    subDomain.setBoundaryConditionYp(mappedFM.getBoundaryConditionTypeYp());
                }
                if (getSimulationContext().getGeometry().getDimension() > 2) {
                    subDomain.setBoundaryConditionZm(mappedFM.getBoundaryConditionTypeZm());
                    subDomain.setBoundaryConditionZp(mappedFM.getBoundaryConditionTypeZp());
                }
            }
        } else if (geometryClasses[k] instanceof SurfaceClass) {
            SurfaceClass surfaceClass = (SurfaceClass) geometryClasses[k];
            // determine membrane inside and outside subvolume
            // this preserves backward compatibility so that membrane subdomain
            // inside and outside correspond to structure hierarchy when present
            Pair<SubVolume, SubVolume> ret = DiffEquMathMapping.computeBoundaryConditionSource(model, simContext, surfaceClass);
            SubVolume innerSubVolume = ret.one;
            SubVolume outerSubVolume = ret.two;
            // 
            // create subDomain
            // 
            CompartmentSubDomain outerCompartment = mathDesc.getCompartmentSubDomain(outerSubVolume.getName());
            CompartmentSubDomain innerCompartment = mathDesc.getCompartmentSubDomain(innerSubVolume.getName());
            MembraneSubDomain memSubDomain = new MembraneSubDomain(innerCompartment, outerCompartment, surfaceClass.getName());
            mathDesc.addSubDomain(memSubDomain);
        }
    }
    // 
    // create Particle Contexts for all Particle Variables
    // 
    Enumeration<SpeciesContextMapping> enumSCM = getSpeciesContextMappings();
    Expression unitFactor = getUnitFactor(modelUnitSystem.getStochasticSubstanceUnit().divideBy(modelUnitSystem.getVolumeSubstanceUnit()));
    while (enumSCM.hasMoreElements()) {
        SpeciesContextMapping scm = enumSCM.nextElement();
        SpeciesContext sc = scm.getSpeciesContext();
        StructureMapping sm = getSimulationContext().getGeometryContext().getStructureMapping(sc.getStructure());
        SpeciesContextSpec scs = getSimulationContext().getReactionContext().getSpeciesContextSpec(sc);
        if (scm.getVariable() instanceof ParticleVariable && scm.getDependencyExpression() == null) {
            ParticleVariable particleVariable = (ParticleVariable) scm.getVariable();
            // 
            // initial distribution of particles
            // 
            ArrayList<ParticleInitialCondition> particleInitialConditions = new ArrayList<ParticleInitialCondition>();
            ParticleInitialCondition pic = null;
            if (getSimulationContext().isUsingConcentration()) {
                Expression initialDistribution = scs.getInitialConcentrationParameter().getExpression() == null ? null : new Expression(getMathSymbol(scs.getInitialConcentrationParameter(), sm.getGeometryClass()));
                if (particleVariable instanceof VolumeParticleVariable) {
                    initialDistribution = Expression.mult(initialDistribution, unitFactor);
                }
                pic = new ParticleInitialConditionConcentration(initialDistribution);
            } else {
                Expression initialCount = scs.getInitialCountParameter().getExpression() == null ? null : new Expression(getMathSymbol(scs.getInitialCountParameter(), sm.getGeometryClass()));
                if (initialCount == null) {
                    throw new MappingException("initialCount not defined for speciesContext " + scs.getSpeciesContext().getName());
                }
                Expression locationX = new Expression("u");
                Expression locationY = new Expression("u");
                Expression locationZ = new Expression("u");
                pic = new ParticleInitialConditionCount(initialCount, locationX, locationY, locationZ);
            }
            particleInitialConditions.add(pic);
            // 
            // diffusion
            // 
            Expression diffusion = new Expression(getMathSymbol(scs.getDiffusionParameter(), sm.getGeometryClass()));
            Expression driftXExp = null;
            if (scs.getVelocityXParameter().getExpression() != null) {
                driftXExp = new Expression(getMathSymbol(scs.getVelocityXParameter(), sm.getGeometryClass()));
            } else {
                SpatialQuantity[] velX_quantities = scs.getVelocityQuantities(QuantityComponent.X);
                if (velX_quantities.length > 0) {
                    int numRegions = simContext.getGeometry().getGeometrySurfaceDescription().getGeometricRegions(sm.getGeometryClass()).length;
                    if (velX_quantities.length == 1 && numRegions == 1) {
                        driftXExp = new Expression(getMathSymbol(velX_quantities[0], sm.getGeometryClass()));
                    } else {
                        throw new MappingException("multiple advection velocities enabled set for multiple volume domains ");
                    }
                }
            }
            Expression driftYExp = null;
            if (scs.getVelocityYParameter().getExpression() != null) {
                driftYExp = new Expression(getMathSymbol(scs.getVelocityYParameter(), sm.getGeometryClass()));
            } else {
                SpatialQuantity[] velY_quantities = scs.getVelocityQuantities(QuantityComponent.Y);
                if (velY_quantities.length > 0) {
                    int numRegions = simContext.getGeometry().getGeometrySurfaceDescription().getGeometricRegions(sm.getGeometryClass()).length;
                    if (velY_quantities.length == 1 && numRegions == 1) {
                        driftYExp = new Expression(getMathSymbol(velY_quantities[0], sm.getGeometryClass()));
                    } else {
                        throw new MappingException("multiple advection velocities enabled set for multiple volume domains ");
                    }
                }
            }
            Expression driftZExp = null;
            if (scs.getVelocityZParameter().getExpression() != null) {
                driftZExp = new Expression(getMathSymbol(scs.getVelocityZParameter(), sm.getGeometryClass()));
            } else {
                SpatialQuantity[] velZ_quantities = scs.getVelocityQuantities(QuantityComponent.Z);
                if (velZ_quantities.length > 0) {
                    int numRegions = simContext.getGeometry().getGeometrySurfaceDescription().getGeometricRegions(sm.getGeometryClass()).length;
                    if (velZ_quantities.length == 1 && numRegions == 1) {
                        driftZExp = new Expression(getMathSymbol(velZ_quantities[0], sm.getGeometryClass()));
                    } else {
                        throw new MappingException("multiple advection velocities enabled set for multiple volume domains ");
                    }
                }
            }
            ParticleProperties particleProperties = new ParticleProperties(particleVariable, diffusion, driftXExp, driftYExp, driftZExp, particleInitialConditions);
            GeometryClass myGC = sm.getGeometryClass();
            if (myGC == null) {
                throw new MappingException("Application '" + getSimulationContext().getName() + "'\nGeometry->StructureMapping->(" + sm.getStructure().getTypeName() + ")'" + sm.getStructure().getName() + "' must be mapped to geometry domain.\n(see 'Problems' tab)");
            }
            SubDomain subDomain = mathDesc.getSubDomain(myGC.getName());
            subDomain.addParticleProperties(particleProperties);
        }
    }
    for (ReactionStep reactionStep : reactionSteps) {
        Kinetics kinetics = reactionStep.getKinetics();
        StructureMapping sm = getSimulationContext().getGeometryContext().getStructureMapping(reactionStep.getStructure());
        GeometryClass reactionStepGeometryClass = sm.getGeometryClass();
        SubDomain subdomain = mathDesc.getSubDomain(reactionStepGeometryClass.getName());
        KineticsParameter reactionRateParameter = null;
        if (kinetics instanceof LumpedKinetics) {
            reactionRateParameter = ((LumpedKinetics) kinetics).getLumpedReactionRateParameter();
        } else {
            reactionRateParameter = ((DistributedKinetics) kinetics).getReactionRateParameter();
        }
        // macroscopic_irreversible/Microscopic_irreversible for bimolecular membrane reactions. They will NOT go through MassAction solver.
        if (kinetics.getKineticsDescription().equals(KineticsDescription.Macroscopic_irreversible) || kinetics.getKineticsDescription().equals(KineticsDescription.Microscopic_irreversible)) {
            Expression radiusExp = getIdentifierSubstitutions(reactionStep.getKinetics().getKineticsParameterFromRole(Kinetics.ROLE_Binding_Radius).getExpression(), modelUnitSystem.getBindingRadiusUnit(), reactionStepGeometryClass);
            if (radiusExp != null) {
                Expression expCopy = new Expression(radiusExp);
                try {
                    MassActionSolver.substituteParameters(expCopy, true).evaluateConstant();
                } catch (ExpressionException e) {
                    throw new MathException(VCellErrorMessages.getMassActionSolverMessage(reactionStep.getName(), "Problem in binding radius of " + reactionStep.getName() + ":  '" + radiusExp.infix() + "', " + e.getMessage()));
                }
            } else {
                throw new MathException(VCellErrorMessages.getMassActionSolverMessage(reactionStep.getName(), "Binding radius of " + reactionStep.getName() + " is null."));
            }
            List<ParticleVariable> reactantParticles = new ArrayList<ParticleVariable>();
            List<ParticleVariable> productParticles = new ArrayList<ParticleVariable>();
            List<Action> forwardActions = new ArrayList<Action>();
            for (ReactionParticipant rp : reactionStep.getReactionParticipants()) {
                SpeciesContext sc = rp.getSpeciesContext();
                SpeciesContextSpec scs = getSimulationContext().getReactionContext().getSpeciesContextSpec(sc);
                GeometryClass scGeometryClass = getSimulationContext().getGeometryContext().getStructureMapping(sc.getStructure()).getGeometryClass();
                String varName = getMathSymbol(sc, scGeometryClass);
                Variable var = mathDesc.getVariable(varName);
                if (var instanceof ParticleVariable) {
                    ParticleVariable particle = (ParticleVariable) var;
                    if (rp instanceof Reactant) {
                        reactantParticles.add(particle);
                        if (!scs.isConstant() && !scs.isForceContinuous()) {
                            for (int i = 0; i < Math.abs(rp.getStoichiometry()); i++) {
                                if (radiusExp != null) {
                                    forwardActions.add(Action.createDestroyAction(particle));
                                }
                            }
                        }
                    } else if (rp instanceof Product) {
                        productParticles.add(particle);
                        if (!scs.isConstant() && !scs.isForceContinuous()) {
                            for (int i = 0; i < Math.abs(rp.getStoichiometry()); i++) {
                                if (radiusExp != null) {
                                    forwardActions.add(Action.createCreateAction(particle));
                                }
                            }
                        }
                    }
                } else {
                    throw new MappingException("particle variable '" + varName + "' not found");
                }
            }
            JumpProcessRateDefinition bindingRadius = new InteractionRadius(radiusExp);
            // get jump process name
            String jpName = TokenMangler.mangleToSName(reactionStep.getName());
            // only for NFSim/Rules for now.
            ProcessSymmetryFactor processSymmetryFactor = null;
            if (forwardActions.size() > 0) {
                ParticleJumpProcess forwardProcess = new ParticleJumpProcess(jpName, reactantParticles, bindingRadius, forwardActions, processSymmetryFactor);
                subdomain.addParticleJumpProcess(forwardProcess);
            }
        } else // other type of reactions
        {
            /* check the reaction rate law to see if we need to decompose a reaction(reversible) into two jump processes.
			   rate constants are important in calculating the probability rate.
			   for Mass Action, we use KForward and KReverse, 
			   for General Kinetics we parse reaction rate J to see if it is in Mass Action form.
			 */
            Expression forwardRate = null;
            Expression reverseRate = null;
            // Using the MassActionFunction to write out the math description
            MassActionSolver.MassActionFunction maFunc = null;
            if (kinetics.getKineticsDescription().equals(KineticsDescription.MassAction) || kinetics.getKineticsDescription().equals(KineticsDescription.General) || kinetics.getKineticsDescription().equals(KineticsDescription.GeneralPermeability)) {
                Expression rateExp = kinetics.getKineticsParameterFromRole(Kinetics.ROLE_ReactionRate).getExpression();
                Parameter forwardRateParameter = null;
                Parameter reverseRateParameter = null;
                if (kinetics.getKineticsDescription().equals(KineticsDescription.MassAction)) {
                    forwardRateParameter = kinetics.getKineticsParameterFromRole(Kinetics.ROLE_KForward);
                    reverseRateParameter = kinetics.getKineticsParameterFromRole(Kinetics.ROLE_KReverse);
                } else if (kinetics.getKineticsDescription().equals(KineticsDescription.GeneralPermeability)) {
                    forwardRateParameter = kinetics.getKineticsParameterFromRole(Kinetics.ROLE_Permeability);
                    reverseRateParameter = kinetics.getKineticsParameterFromRole(Kinetics.ROLE_Permeability);
                }
                maFunc = MassActionSolver.solveMassAction(forwardRateParameter, reverseRateParameter, rateExp, reactionStep);
                if (maFunc.getForwardRate() == null && maFunc.getReverseRate() == null) {
                    throw new MappingException("Cannot generate stochastic math mapping for the reaction:" + reactionStep.getName() + "\nLooking for the rate function according to the form of k1*Reactant1^Stoir1*Reactant2^Stoir2...-k2*Product1^Stoip1*Product2^Stoip2.");
                } else {
                    if (maFunc.getForwardRate() != null) {
                        forwardRate = maFunc.getForwardRate();
                    }
                    if (maFunc.getReverseRate() != null) {
                        reverseRate = maFunc.getReverseRate();
                    }
                }
            }
            if (maFunc != null) {
                // if the reaction has forward rate (Mass action,HMMs), or don't have either forward or reverse rate (some other rate laws--like general)
                // we process it as forward reaction
                List<ParticleVariable> reactantParticles = new ArrayList<ParticleVariable>();
                List<ParticleVariable> productParticles = new ArrayList<ParticleVariable>();
                List<Action> forwardActions = new ArrayList<Action>();
                List<Action> reverseActions = new ArrayList<Action>();
                List<ReactionParticipant> reactants = maFunc.getReactants();
                List<ReactionParticipant> products = maFunc.getProducts();
                for (ReactionParticipant rp : reactants) {
                    SpeciesContext sc = rp.getSpeciesContext();
                    SpeciesContextSpec scs = getSimulationContext().getReactionContext().getSpeciesContextSpec(sc);
                    GeometryClass scGeometryClass = getSimulationContext().getGeometryContext().getStructureMapping(sc.getStructure()).getGeometryClass();
                    String varName = getMathSymbol(sc, scGeometryClass);
                    Variable var = mathDesc.getVariable(varName);
                    if (var instanceof ParticleVariable) {
                        ParticleVariable particle = (ParticleVariable) var;
                        reactantParticles.add(particle);
                        if (!scs.isConstant() && !scs.isForceContinuous()) {
                            for (int i = 0; i < Math.abs(rp.getStoichiometry()); i++) {
                                if (forwardRate != null) {
                                    forwardActions.add(Action.createDestroyAction(particle));
                                }
                                if (reverseRate != null) {
                                    reverseActions.add(Action.createCreateAction(particle));
                                }
                            }
                        }
                    } else {
                        throw new MappingException("particle variable '" + varName + "' not found");
                    }
                }
                for (ReactionParticipant rp : products) {
                    SpeciesContext sc = rp.getSpeciesContext();
                    SpeciesContextSpec scs = getSimulationContext().getReactionContext().getSpeciesContextSpec(sc);
                    GeometryClass scGeometryClass = getSimulationContext().getGeometryContext().getStructureMapping(sc.getStructure()).getGeometryClass();
                    String varName = getMathSymbol(sc, scGeometryClass);
                    Variable var = mathDesc.getVariable(varName);
                    if (var instanceof ParticleVariable) {
                        ParticleVariable particle = (ParticleVariable) var;
                        productParticles.add(particle);
                        if (!scs.isConstant() && !scs.isForceContinuous()) {
                            for (int i = 0; i < Math.abs(rp.getStoichiometry()); i++) {
                                if (forwardRate != null) {
                                    forwardActions.add(Action.createCreateAction(particle));
                                }
                                if (reverseRate != null) {
                                    reverseActions.add(Action.createDestroyAction(particle));
                                }
                            }
                        }
                    } else {
                        throw new MappingException("particle variable '" + varName + "' not found");
                    }
                }
                // 
                // There are two unit conversions required:
                // 
                // 1) convert entire reaction rate from vcell reaction units to Smoldyn units (molecules/lengthunit^dim/timeunit)
                // (where dim is 2 for membrane reactions and 3 for volume reactions)
                // 
                // for forward rates:
                // 2) convert each reactant from Smoldyn units (molecules/lengthunit^dim) to VCell units
                // (where dim is 2 for membrane reactants and 3 for volume reactants)
                // 
                // or
                // 
                // for reverse rates:
                // 2) convert each product from Smoldyn units (molecules/lengthunit^dim) to VCell units
                // (where dim is 2 for membrane products and 3 for volume products)
                // 
                RationalNumber reactionLocationDim = new RationalNumber(reactionStep.getStructure().getDimension());
                VCUnitDefinition timeUnit = modelUnitSystem.getTimeUnit();
                VCUnitDefinition smoldynReactionSizeUnit = modelUnitSystem.getLengthUnit().raiseTo(reactionLocationDim);
                VCUnitDefinition smoldynSubstanceUnit = modelUnitSystem.getStochasticSubstanceUnit();
                VCUnitDefinition smoldynReactionRateUnit = smoldynSubstanceUnit.divideBy(smoldynReactionSizeUnit).divideBy(timeUnit);
                VCUnitDefinition vcellReactionRateUnit = reactionRateParameter.getUnitDefinition();
                VCUnitDefinition reactionUnitFactor = smoldynReactionRateUnit.divideBy(vcellReactionRateUnit);
                if (forwardRate != null) {
                    VCUnitDefinition smoldynReactantsUnit = modelUnitSystem.getInstance_DIMENSIONLESS();
                    // start with factor to translate entire reaction rate.
                    VCUnitDefinition forwardUnitFactor = reactionUnitFactor;
                    // 
                    for (ReactionParticipant reactant : maFunc.getReactants()) {
                        VCUnitDefinition vcellReactantUnit = reactant.getSpeciesContext().getUnitDefinition();
                        boolean bForceContinuous = simContext.getReactionContext().getSpeciesContextSpec(reactant.getSpeciesContext()).isForceContinuous();
                        VCUnitDefinition smoldynReactantUnit = null;
                        if (bForceContinuous) {
                            // reactant is continuous (vcell units)
                            smoldynReactantUnit = reactant.getSpeciesContext().getUnitDefinition();
                        } else {
                            // reactant is a particle (smoldyn units)
                            RationalNumber reactantLocationDim = new RationalNumber(reactant.getStructure().getDimension());
                            VCUnitDefinition smoldynReactantSize = modelUnitSystem.getLengthUnit().raiseTo(reactantLocationDim);
                            smoldynReactantUnit = smoldynSubstanceUnit.divideBy(smoldynReactantSize);
                        }
                        // keep track of units of all reactants
                        smoldynReactantsUnit = smoldynReactantsUnit.multiplyBy(smoldynReactantUnit);
                        RationalNumber reactantStoichiometry = new RationalNumber(reactant.getStoichiometry());
                        VCUnitDefinition reactantUnitFactor = (vcellReactantUnit.divideBy(smoldynReactantUnit)).raiseTo(reactantStoichiometry);
                        // accumulate unit factors for all reactants
                        forwardUnitFactor = forwardUnitFactor.multiplyBy(reactantUnitFactor);
                    }
                    forwardRate = Expression.mult(forwardRate, getUnitFactor(forwardUnitFactor));
                    VCUnitDefinition smoldynExpectedForwardRateUnit = smoldynReactionRateUnit.divideBy(smoldynReactantsUnit);
                    // get probability
                    Expression exp = getIdentifierSubstitutions(forwardRate, smoldynExpectedForwardRateUnit, reactionStepGeometryClass).flatten();
                    JumpProcessRateDefinition partRateDef = new MacroscopicRateConstant(exp);
                    // create particle jump process
                    String jpName = TokenMangler.mangleToSName(reactionStep.getName());
                    // only for NFSim/Rules for now.
                    ProcessSymmetryFactor processSymmetryFactor = null;
                    if (forwardActions.size() > 0) {
                        ParticleJumpProcess forwardProcess = new ParticleJumpProcess(jpName, reactantParticles, partRateDef, forwardActions, processSymmetryFactor);
                        subdomain.addParticleJumpProcess(forwardProcess);
                    }
                }
                // end of forward rate not null
                if (reverseRate != null) {
                    VCUnitDefinition smoldynProductsUnit = modelUnitSystem.getInstance_DIMENSIONLESS();
                    // start with factor to translate entire reaction rate.
                    VCUnitDefinition reverseUnitFactor = reactionUnitFactor;
                    // 
                    for (ReactionParticipant product : maFunc.getProducts()) {
                        VCUnitDefinition vcellProductUnit = product.getSpeciesContext().getUnitDefinition();
                        boolean bForceContinuous = simContext.getReactionContext().getSpeciesContextSpec(product.getSpeciesContext()).isForceContinuous();
                        VCUnitDefinition smoldynProductUnit = null;
                        if (bForceContinuous) {
                            smoldynProductUnit = product.getSpeciesContext().getUnitDefinition();
                        } else {
                            RationalNumber productLocationDim = new RationalNumber(product.getStructure().getDimension());
                            VCUnitDefinition smoldynProductSize = modelUnitSystem.getLengthUnit().raiseTo(productLocationDim);
                            smoldynProductUnit = smoldynSubstanceUnit.divideBy(smoldynProductSize);
                        }
                        // keep track of units of all products
                        smoldynProductsUnit = smoldynProductsUnit.multiplyBy(smoldynProductUnit);
                        RationalNumber productStoichiometry = new RationalNumber(product.getStoichiometry());
                        VCUnitDefinition productUnitFactor = (vcellProductUnit.divideBy(smoldynProductUnit)).raiseTo(productStoichiometry);
                        // accumulate unit factors for all products
                        reverseUnitFactor = reverseUnitFactor.multiplyBy(productUnitFactor);
                    }
                    reverseRate = Expression.mult(reverseRate, getUnitFactor(reverseUnitFactor));
                    VCUnitDefinition smoldynExpectedReverseRateUnit = smoldynReactionRateUnit.divideBy(smoldynProductsUnit);
                    // get probability
                    Expression exp = getIdentifierSubstitutions(reverseRate, smoldynExpectedReverseRateUnit, reactionStepGeometryClass).flatten();
                    JumpProcessRateDefinition partProbRate = new MacroscopicRateConstant(exp);
                    // get jump process name
                    String jpName = TokenMangler.mangleToSName(reactionStep.getName() + "_reverse");
                    // only for NFSim/Rules for now.
                    ProcessSymmetryFactor processSymmetryFactor = null;
                    if (reverseActions.size() > 0) {
                        ParticleJumpProcess reverseProcess = new ParticleJumpProcess(jpName, productParticles, partProbRate, reverseActions, processSymmetryFactor);
                        subdomain.addParticleJumpProcess(reverseProcess);
                    }
                }
            // end of reverse rate not null
            }
        // end of maFunc not null
        }
    // end of reaction step for loop
    }
    // 
    for (int i = 0; i < fieldMathMappingParameters.length; i++) {
        if (fieldMathMappingParameters[i] instanceof UnitFactorParameter) {
            GeometryClass geometryClass = fieldMathMappingParameters[i].getGeometryClass();
            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()) {
        lg.warn(mathDesc.getVCML_database());
        throw new MappingException("generated an invalid mathDescription: " + mathDesc.getWarning());
    }
    if (lg.isDebugEnabled()) {
        System.out.println("]]]]]]]]]]]]]]]]]]]]]] VCML string begin ]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]");
        System.out.println(mathDesc.getVCML());
        System.out.println("]]]]]]]]]]]]]]]]]]]]]] VCML string end ]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]");
    }
}
Also used : MembraneSubDomain(cbit.vcell.math.MembraneSubDomain) LumpedKinetics(cbit.vcell.model.LumpedKinetics) MathDescription(cbit.vcell.math.MathDescription) ArrayList(java.util.ArrayList) Product(cbit.vcell.model.Product) SpeciesContext(cbit.vcell.model.SpeciesContext) StructureMappingParameter(cbit.vcell.mapping.StructureMapping.StructureMappingParameter) Reactant(cbit.vcell.model.Reactant) ExpressionException(cbit.vcell.parser.ExpressionException) CompartmentSubDomain(cbit.vcell.math.CompartmentSubDomain) SubDomain(cbit.vcell.math.SubDomain) MembraneSubDomain(cbit.vcell.math.MembraneSubDomain) KineticsParameter(cbit.vcell.model.Kinetics.KineticsParameter) SubVolume(cbit.vcell.geometry.SubVolume) Vector(java.util.Vector) SpatialQuantity(cbit.vcell.mapping.spatial.SpatialObject.SpatialQuantity) SpeciesContextSpecParameter(cbit.vcell.mapping.SpeciesContextSpec.SpeciesContextSpecParameter) SpeciesContextSpecParameter(cbit.vcell.mapping.SpeciesContextSpec.SpeciesContextSpecParameter) JumpProcessRateDefinition(cbit.vcell.math.JumpProcessRateDefinition) InteractionRadius(cbit.vcell.math.InteractionRadius) ParticleJumpProcess(cbit.vcell.math.ParticleJumpProcess) ModelParameter(cbit.vcell.model.Model.ModelParameter) VCUnitDefinition(cbit.vcell.units.VCUnitDefinition) CompartmentSubDomain(cbit.vcell.math.CompartmentSubDomain) ParticleInitialCondition(cbit.vcell.math.ParticleProperties.ParticleInitialCondition) ReactionStep(cbit.vcell.model.ReactionStep) ParticleProperties(cbit.vcell.math.ParticleProperties) Kinetics(cbit.vcell.model.Kinetics) DistributedKinetics(cbit.vcell.model.DistributedKinetics) LumpedKinetics(cbit.vcell.model.LumpedKinetics) CompartmentSubDomain(cbit.vcell.math.CompartmentSubDomain) SubDomain(cbit.vcell.math.SubDomain) Domain(cbit.vcell.math.Variable.Domain) MembraneSubDomain(cbit.vcell.math.MembraneSubDomain) ReactionParticipant(cbit.vcell.model.ReactionParticipant) GeometryClass(cbit.vcell.geometry.GeometryClass) Action(cbit.vcell.math.Action) VolumeParticleVariable(cbit.vcell.math.VolumeParticleVariable) MembraneParticleVariable(cbit.vcell.math.MembraneParticleVariable) ParticleVariable(cbit.vcell.math.ParticleVariable) Variable(cbit.vcell.math.Variable) SpeciesContextSpecProxyParameter(cbit.vcell.mapping.SpeciesContextSpec.SpeciesContextSpecProxyParameter) SurfaceClass(cbit.vcell.geometry.SurfaceClass) VariableHash(cbit.vcell.math.VariableHash) VolumeParticleVariable(cbit.vcell.math.VolumeParticleVariable) MembraneParticleVariable(cbit.vcell.math.MembraneParticleVariable) ParticleVariable(cbit.vcell.math.ParticleVariable) MacroscopicRateConstant(cbit.vcell.math.MacroscopicRateConstant) Constant(cbit.vcell.math.Constant) SymbolTableEntry(cbit.vcell.parser.SymbolTableEntry) MacroscopicRateConstant(cbit.vcell.math.MacroscopicRateConstant) RationalNumber(ucar.units_vcell.RationalNumber) ModelUnitSystem(cbit.vcell.model.ModelUnitSystem) Pair(org.vcell.util.Pair) ParticleInitialConditionConcentration(cbit.vcell.math.ParticleProperties.ParticleInitialConditionConcentration) ProcessSymmetryFactor(cbit.vcell.math.ParticleJumpProcess.ProcessSymmetryFactor) Expression(cbit.vcell.parser.Expression) VolumeParticleVariable(cbit.vcell.math.VolumeParticleVariable) MathException(cbit.vcell.math.MathException) Model(cbit.vcell.model.Model) StructureMappingParameter(cbit.vcell.mapping.StructureMapping.StructureMappingParameter) Parameter(cbit.vcell.model.Parameter) KineticsParameter(cbit.vcell.model.Kinetics.KineticsParameter) SpeciesContextSpecProxyParameter(cbit.vcell.mapping.SpeciesContextSpec.SpeciesContextSpecProxyParameter) ModelParameter(cbit.vcell.model.Model.ModelParameter) SpeciesContextSpecParameter(cbit.vcell.mapping.SpeciesContextSpec.SpeciesContextSpecParameter) MassActionSolver(cbit.vcell.model.MassActionSolver) ParticleInitialConditionCount(cbit.vcell.math.ParticleProperties.ParticleInitialConditionCount)

Example 7 with ParticleJumpProcess

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

the class ParticleMathMapping method combineHybrid.

private void combineHybrid() throws MappingException, ExpressionException, MatrixException, MathException, ModelException {
    ArrayList<SpeciesContext> continuousSpecies = new ArrayList<SpeciesContext>();
    ArrayList<ParticleVariable> continuousSpeciesParticleVars = new ArrayList<ParticleVariable>();
    ArrayList<SpeciesContext> stochSpecies = new ArrayList<SpeciesContext>();
    // 
    // categorize speciesContexts as continuous and stochastic
    // 
    SpeciesContextSpec[] scsArray = getSimulationContext().getReactionContext().getSpeciesContextSpecs();
    continuousSpecies = new ArrayList<SpeciesContext>();
    stochSpecies = new ArrayList<SpeciesContext>();
    for (SpeciesContextSpec speciesContextSpec : scsArray) {
        if (!getSimulationContext().isStoch() || speciesContextSpec.isForceContinuous()) {
            continuousSpecies.add(speciesContextSpec.getSpeciesContext());
            Variable variable = getMathSymbolMapping().getVariable(speciesContextSpec.getSpeciesContext());
            if (variable instanceof ParticleVariable) {
                continuousSpeciesParticleVars.add((ParticleVariable) variable);
            }
        } else {
            stochSpecies.add(speciesContextSpec.getSpeciesContext());
        }
    }
    if (continuousSpecies.isEmpty()) {
        return;
    }
    // 
    // create continuous mathDescription ... add stochastic variables and processes to the continuous Math and use this.
    // 
    DiffEquMathMapping mathMapping = new DiffEquMathMapping(getSimulationContext(), callback, networkGenerationRequirements);
    mathMapping.refresh(null);
    MathDescription contMathDesc = mathMapping.getMathDescription();
    // 
    // get list of all continuous variables
    // 
    HashMap<String, Variable> allContinuousVars = new HashMap<String, Variable>();
    Enumeration<Variable> enumVar = contMathDesc.getVariables();
    while (enumVar.hasMoreElements()) {
        Variable var = enumVar.nextElement();
        allContinuousVars.put(var.getName(), var);
    }
    // 
    // replace those continuous variables and equations for stochastic speciesContexts
    // with the particleVariables and particleProperties
    // (ParticleJumpProcesses removed later)
    // 
    ModelUnitSystem unitSystem = getSimulationContext().getModel().getUnitSystem();
    for (SpeciesContext stochSpeciesContext : stochSpecies) {
        Variable contVar = mathMapping.getMathSymbolMapping().getVariable(stochSpeciesContext);
        Variable stochVar = getMathSymbolMapping().getVariable(stochSpeciesContext);
        allContinuousVars.put(stochVar.getName(), stochVar);
        // 
        // replace continuous "concentration" VolVariable/MemVariable for this particle with a Function for concentration
        // 
        allContinuousVars.remove(contVar);
        VCUnitDefinition sizeUnit = unitSystem.getLengthUnit().raiseTo(new RationalNumber(stochSpeciesContext.getStructure().getDimension()));
        VCUnitDefinition stochasticDensityUnit = unitSystem.getStochasticSubstanceUnit().divideBy(sizeUnit);
        VCUnitDefinition continuousDensityUnit = unitSystem.getConcentrationUnit(stochSpeciesContext.getStructure());
        if (stochasticDensityUnit.isEquivalent(continuousDensityUnit)) {
            allContinuousVars.put(contVar.getName(), new Function(contVar.getName(), new Expression(stochVar, getNameScope()), contVar.getDomain()));
        } else {
            Expression conversionFactorExp = getUnitFactor(continuousDensityUnit.divideBy(stochasticDensityUnit));
            allContinuousVars.put(contVar.getName(), new Function(contVar.getName(), Expression.mult(new Expression(stochVar, getNameScope()), conversionFactorExp), contVar.getDomain()));
        }
        // 
        // remove continuous equation
        // 
        Enumeration<SubDomain> contSubDomains = contMathDesc.getSubDomains();
        while (contSubDomains.hasMoreElements()) {
            SubDomain contSubDomain = contSubDomains.nextElement();
            contSubDomain.removeEquation(contVar);
            if (contSubDomain instanceof MembraneSubDomain) {
                ((MembraneSubDomain) contSubDomain).removeJumpCondition(contVar);
            }
        }
        // 
        // remove all continuous variables for speciesContextSpec parameters (e.g. initial conditions, diffusion rates, boundary conditions, velocities)
        // 
        SpeciesContextSpec scs = getSimulationContext().getReactionContext().getSpeciesContextSpec(stochSpeciesContext);
        Parameter[] scsParameters = scs.getParameters();
        for (Parameter parameter : scsParameters) {
            Variable continuousScsParmVariable = mathMapping.getMathSymbolMapping().getVariable(parameter);
            allContinuousVars.remove(continuousScsParmVariable);
        }
        // 
        // copy ParticleJumpProcess and ParticleProperties to the continuous math
        // 
        SubDomain contSubDomain = contMathDesc.getSubDomain(contVar.getDomain().getName());
        SubDomain stochSubDomain = mathDesc.getSubDomain(stochVar.getDomain().getName());
        ParticleProperties particleProperties = stochSubDomain.getParticleProperties(stochVar);
        contSubDomain.addParticleProperties(particleProperties);
    }
    // 
    // add all ParticleJumpProcesses to the continuous model
    // 
    Enumeration<SubDomain> enumStochSubdomains = mathDesc.getSubDomains();
    while (enumStochSubdomains.hasMoreElements()) {
        SubDomain stochSubdomain = enumStochSubdomains.nextElement();
        SubDomain contSubdomain = contMathDesc.getSubDomain(stochSubdomain.getName());
        for (ParticleJumpProcess particleJumpProcess : stochSubdomain.getParticleJumpProcesses()) {
            // 
            // modify "selection list" (particleVariables), probability rate, and actions if referenced particleVariable is to be "forced continuous"
            // 
            ParticleVariable[] selectedParticles = particleJumpProcess.getParticleVariables();
            for (ParticleVariable particleVariable : selectedParticles) {
                if (continuousSpeciesParticleVars.contains(particleVariable)) {
                    particleJumpProcess.remove(particleVariable);
                    JumpProcessRateDefinition jumpProcessRateDefinition = particleJumpProcess.getParticleRateDefinition();
                    if (jumpProcessRateDefinition instanceof MacroscopicRateConstant) {
                        MacroscopicRateConstant macroscopicRateConstant = (MacroscopicRateConstant) jumpProcessRateDefinition;
                        macroscopicRateConstant.setExpression(Expression.mult(macroscopicRateConstant.getExpression(), new Expression(particleVariable, null)));
                    } else if (jumpProcessRateDefinition instanceof InteractionRadius) {
                        throw new MappingException("cannot adjust interaction radius for reaction process " + particleJumpProcess.getName() + ", particle " + particleVariable.getName() + " is continuous");
                    } else {
                        throw new MappingException("rate definition type " + jumpProcessRateDefinition.getClass().getSimpleName() + " not yet implemented for hybrid PDE/Particle math generation");
                    }
                }
                Iterator<Action> iterAction = particleJumpProcess.getActions().iterator();
                while (iterAction.hasNext()) {
                    Action action = iterAction.next();
                    if (continuousSpeciesParticleVars.contains(action.getVar())) {
                        iterAction.remove();
                    }
                }
            }
            if (!particleJumpProcess.getActions().isEmpty()) {
                contSubdomain.addParticleJumpProcess(particleJumpProcess);
            }
        }
    }
    // 
    for (MathMappingParameter mathMappingParameter : fieldMathMappingParameters) {
        if (mathMappingParameter instanceof UnitFactorParameter) {
            String name = mathMappingParameter.getName();
            if (!allContinuousVars.containsKey(name)) {
                allContinuousVars.put(name, newFunctionOrConstant(name, mathMappingParameter.getExpression(), null));
            }
        }
    }
    // 
    // add constants and functions from the particle math that aren't already defined in the continuous math
    // 
    Enumeration<Variable> enumVars = mathDesc.getVariables();
    while (enumVars.hasMoreElements()) {
        Variable var = enumVars.nextElement();
        if (var instanceof Constant || var instanceof Function) {
            String name = var.getName();
            if (!allContinuousVars.containsKey(name)) {
                allContinuousVars.put(name, var);
            }
        }
    }
    contMathDesc.setAllVariables(allContinuousVars.values().toArray(new Variable[0]));
    mathDesc = contMathDesc;
    // 
    for (int i = 0; i < fieldMathMappingParameters.length; i++) {
        if (fieldMathMappingParameters[i] instanceof UnitFactorParameter) {
            GeometryClass geometryClass = fieldMathMappingParameters[i].getGeometryClass();
            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());
    }
    System.out.println("]]]]]]]]]]]]]]]]]]]]]] VCML string begin ]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]");
    System.out.println(mathDesc.getVCML());
    System.out.println("]]]]]]]]]]]]]]]]]]]]]] VCML string end ]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]");
}
Also used : GeometryClass(cbit.vcell.geometry.GeometryClass) MembraneSubDomain(cbit.vcell.math.MembraneSubDomain) Action(cbit.vcell.math.Action) VolumeParticleVariable(cbit.vcell.math.VolumeParticleVariable) MembraneParticleVariable(cbit.vcell.math.MembraneParticleVariable) ParticleVariable(cbit.vcell.math.ParticleVariable) Variable(cbit.vcell.math.Variable) MathDescription(cbit.vcell.math.MathDescription) HashMap(java.util.HashMap) VolumeParticleVariable(cbit.vcell.math.VolumeParticleVariable) MembraneParticleVariable(cbit.vcell.math.MembraneParticleVariable) ParticleVariable(cbit.vcell.math.ParticleVariable) MacroscopicRateConstant(cbit.vcell.math.MacroscopicRateConstant) Constant(cbit.vcell.math.Constant) ArrayList(java.util.ArrayList) SpeciesContext(cbit.vcell.model.SpeciesContext) CompartmentSubDomain(cbit.vcell.math.CompartmentSubDomain) SubDomain(cbit.vcell.math.SubDomain) MembraneSubDomain(cbit.vcell.math.MembraneSubDomain) Function(cbit.vcell.math.Function) MacroscopicRateConstant(cbit.vcell.math.MacroscopicRateConstant) RationalNumber(ucar.units_vcell.RationalNumber) ModelUnitSystem(cbit.vcell.model.ModelUnitSystem) JumpProcessRateDefinition(cbit.vcell.math.JumpProcessRateDefinition) InteractionRadius(cbit.vcell.math.InteractionRadius) ParticleJumpProcess(cbit.vcell.math.ParticleJumpProcess) VCUnitDefinition(cbit.vcell.units.VCUnitDefinition) Expression(cbit.vcell.parser.Expression) StructureMappingParameter(cbit.vcell.mapping.StructureMapping.StructureMappingParameter) Parameter(cbit.vcell.model.Parameter) KineticsParameter(cbit.vcell.model.Kinetics.KineticsParameter) SpeciesContextSpecProxyParameter(cbit.vcell.mapping.SpeciesContextSpec.SpeciesContextSpecProxyParameter) ModelParameter(cbit.vcell.model.Model.ModelParameter) SpeciesContextSpecParameter(cbit.vcell.mapping.SpeciesContextSpec.SpeciesContextSpecParameter) ParticleProperties(cbit.vcell.math.ParticleProperties)

Example 8 with ParticleJumpProcess

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

the class RulebasedMathMapping method addStrictMassActionParticleJumpProcess.

private void addStrictMassActionParticleJumpProcess(VariableHash varHash, GeometryClass geometryClass, SubDomain subDomain, ReactionRule reactionRule, String jpName, ArrayList<ParticleVariable> reactantParticles, ArrayList<ParticleVariable> productParticles, ArrayList<Action> forwardActions, ArrayList<Action> reverseActions) throws ExpressionException, ExpressionBindingException, PropertyVetoException, MathException, MappingException {
    String reactionRuleName = reactionRule.getName();
    RbmKineticLaw kinetics = reactionRule.getKineticLaw();
    RulebasedTransformation ruleBasedTransformation = ((RulebasedTransformation) getTransformation());
    if (kinetics.getRateLawType() != RbmKineticLaw.RateLawType.MassAction) {
        throw new RuntimeException("expecting mass action kinetics for reaction rule " + reactionRuleName);
    }
    // 
    // construct stochastic forward or reverse rate expression (separately).  Transform from
    // original expression of "concentrationRate" in terms of rateParameter and reactants/products in concentrations
    // to
    // new stochastic expression of "molecularRate" in terms of forwardRateParameter, reactants/products in molecules, structure sizes, and unit conversions.
    // 
    // (1)  concentrationRate = K * [s0] * [s1]    [uM.s-1]  or   [molecules.um-3.s-1]   or   [molecules.um-2.s-1]  (or other)
    // (2)  molecularRate = P * <s0> * <s1>        [molecules.s-1]
    // 
    // in this math description, we are using <s_i> [molecules], but original kinetics were in [s_i] [uM or molecules.um-2].
    // so through a change in variable to get things in terms of <s_i>.  <<<< Here P is the desired stochastic rate coefficient. >>>
    // 
    // (3)  let [s_i] = <s_i>/structsize(s_i)*unitConversionFactor(substanceunit([s_i])/substanceunit(<s_i>))
    // 
    // in addition to the change in variables, we need to transform the entire expression from concentration/time to molecules/time
    // 
    // (4)  let molecularRate = concentrationRate * structSize(reaction) * unitConversionFactor(substanceunit(molecularRate)/substanceunit(concentrationRate))
    // 
    // (5)  in general, concentationRate = K * PRODUCT([s_i])
    // 
    // change of variables into stochastic variables used in MathDescription, substituting (3) into (5)
    // 
    // (6)  concentrationRate = K * PRODUCT(<s_i>/structsize(s_i)*unitConversionFactor(substanceunit([s_i])/substanceunit(<s_i>)))
    // 
    // reordering to separate the sizes, the unit conversions and the <s_i>
    // 
    // (7)  concentrationRate = K * PRODUCT(<s_i>) * PRODUCT(1/structsize(s_i)) * unitConversionFactor(PRODUCT(substanceunit([s_i])/substanceunit(<s_i>)))
    // 
    // combining (4) and (7)
    // 
    // (8) molecularRate = K * PRODUCT(<s_i>) * PRODUCT(1/structsize(s_i)) * unitConversionFactor(PRODUCT(substanceunit([s_i])/substanceunit(<s_i>))) * structSize(reaction) * unitConversionFactor(substanceunit(molecularRate)/substanceunit(concentrationRate))
    // 
    // collecting terms of sizes and unit conversions
    // 
    // (9)  molecularRate = K * PRODUCT(<s_i>) * structSize(reaction) / PRODUCT(structsize(s_i)) * unitConversionFactor(substanceunit(molecularRate)/substanceunit(concentrationRate) * PRODUCT(substanceunit([s_i])/substanceunit(<s_i>)))
    // 
    // (10) molecularRate = K * PRODUCT(<s_i>) * sizeFactor * unitConversionFactor(substanceConversionUnit)
    // 
    // where
    // 
    // (11) sizeFactor = structSize(reaction) / PRODUCT(structsize(s_i))
    // (12) substanceConversionUnit = substanceunit(molecularRate)/substanceunit(concentrationRate) * PRODUCT(substanceunit([s_i])/substanceunit(<s_i>))
    // 
    // The ParticleJumpCondition wants a single new rate stochastic, P from equation (2).  Note that PRODUCT(<s_i>) will be captured separately the the reactantPatterns.
    // comparing (2) and (10) we have found P.
    // 
    // (13) P = K * sizeFactor * unitConversionFactor(substanceConversionUnit)
    // 
    // the framework also needs the proper unit for P
    // 
    // (14) Unit(P) = Unit(K) * Unit(sizeFactor) * substanceConversionUnit
    // 
    // 
    ModelUnitSystem modelUnitSystem = getSimulationContext().getModel().getUnitSystem();
    VCUnitDefinition stochasticSubstanceUnit = modelUnitSystem.getStochasticSubstanceUnit();
    VCUnitDefinition reactionRuleSubstanceUnit = modelUnitSystem.getSubstanceUnit(reactionRule.getStructure());
    int forwardRuleIndex = 0;
    // 
    // get forward rate parameter and make sure it is constant valued.
    // 
    Parameter forward_rateParameter = kinetics.getLocalParameter(RbmKineticLawParameterType.MassActionForwardRate);
    Expression substitutedForwardRate = MathUtilities.substituteModelParameters(forward_rateParameter.getExpression(), reactionRule.getNameScope().getScopedSymbolTable());
    if (!substitutedForwardRate.flatten().isNumeric()) {
        throw new MappingException("forward rate constant for reaction rule " + reactionRule.getName() + " is not constant");
    }
    // 
    // create forward sizeExp and forward unitFactor
    // 
    VCUnitDefinition forward_substanceConversionUnit = stochasticSubstanceUnit.divideBy(reactionRuleSubstanceUnit);
    VCUnitDefinition forward_sizeFactorUnit = reactionRule.getStructure().getStructureSize().getUnitDefinition();
    Expression forward_sizeFactor = new Expression(reactionRule.getStructure().getStructureSize(), getNameScope());
    for (ReactantPattern reactantPattern : reactionRule.getReactantPatterns()) {
        Expression reactantSizeExp = new Expression(reactantPattern.getStructure().getStructureSize(), getNameScope());
        VCUnitDefinition reactantSizeUnit = reactantPattern.getStructure().getStructureSize().getUnitDefinition();
        VCUnitDefinition reactantSubstanceUnit = modelUnitSystem.getSubstanceUnit(reactantPattern.getStructure());
        forward_sizeFactor = Expression.div(forward_sizeFactor, reactantSizeExp);
        forward_sizeFactorUnit = forward_sizeFactorUnit.divideBy(reactantSizeUnit);
        forward_substanceConversionUnit = forward_substanceConversionUnit.multiplyBy(reactantSubstanceUnit).divideBy(stochasticSubstanceUnit);
    }
    // simplify sizeFactor (often has size/size/size)
    try {
        forward_sizeFactor = RationalExpUtils.getRationalExp(forward_sizeFactor).simplifyAsExpression();
        forward_sizeFactor.bindExpression(getSimulationContext().getModel());
    } catch (ParseException e) {
        e.printStackTrace();
    }
    Expression forward_rateExp = Expression.mult(new Expression(forward_rateParameter, getNameScope()), forward_sizeFactor, getUnitFactor(forward_substanceConversionUnit)).flatten();
    VCUnitDefinition forward_rateUnit = forward_rateParameter.getUnitDefinition().multiplyBy(forward_sizeFactorUnit).multiplyBy(forward_substanceConversionUnit);
    ProbabilityParameter forward_probParm = addProbabilityParameter(PARAMETER_PROBABILITYRATE_PREFIX + jpName, forward_rateExp, PARAMETER_ROLE_P, forward_rateUnit, reactionRule);
    // add probability to function or constant
    varHash.addVariable(newFunctionOrConstant(getMathSymbol(forward_probParm, geometryClass), getIdentifierSubstitutions(forward_rateExp, forward_rateUnit, geometryClass), geometryClass));
    // add forward ParticleJumpProcess
    String forward_name = reactionRuleName;
    Expression forward_rate = getIdentifierSubstitutions(new Expression(forward_probParm, getNameScope()), forward_probParm.getUnitDefinition(), geometryClass);
    JumpProcessRateDefinition forward_rateDefinition = new MacroscopicRateConstant(forward_rate);
    ReactionRuleAnalysisReport rrarBiomodelForward = ruleBasedTransformation.getRulesForwardMap().get(reactionRule);
    ProcessSymmetryFactor forwardSymmetryFactor = new ProcessSymmetryFactor(rrarBiomodelForward.getSymmetryFactor());
    ParticleJumpProcess forward_particleJumpProcess = new ParticleJumpProcess(forward_name, reactantParticles, forward_rateDefinition, forwardActions, forwardSymmetryFactor);
    subDomain.addParticleJumpProcess(forward_particleJumpProcess);
    // 
    for (ReactionRule rr : getSimulationContext().getModel().getRbmModelContainer().getReactionRuleList()) {
        if (rr == reactionRule) {
            break;
        }
        forwardRuleIndex++;
        if (rr.isReversible()) {
            forwardRuleIndex++;
        }
    }
    // 
    if (reactionRule.isReversible()) {
        Parameter reverse_rateParameter = kinetics.getLocalParameter(RbmKineticLawParameterType.MassActionReverseRate);
        if (reverse_rateParameter == null || reverse_rateParameter.getExpression() == null) {
            throw new MappingException("reverse rate constant for reaction rule " + reactionRule.getName() + " is missing");
        }
        {
            Expression substitutedReverseRate = MathUtilities.substituteModelParameters(reverse_rateParameter.getExpression(), reactionRule.getNameScope().getScopedSymbolTable());
            if (!substitutedReverseRate.flatten().isNumeric()) {
                throw new MappingException("reverse rate constant for reaction rule " + reactionRule.getName() + " is not constant");
            }
        }
        // 
        // create reverse sizeExp and reverse unitFactor
        // 
        VCUnitDefinition reverse_substanceConversionUnit = stochasticSubstanceUnit.divideBy(reactionRuleSubstanceUnit);
        VCUnitDefinition reverse_sizeFactorUnit = reactionRule.getStructure().getStructureSize().getUnitDefinition();
        Expression reverse_sizeFactor = new Expression(reactionRule.getStructure().getStructureSize(), getNameScope());
        for (ProductPattern productPattern : reactionRule.getProductPatterns()) {
            Expression reactantSizeExp = new Expression(productPattern.getStructure().getStructureSize(), getNameScope());
            VCUnitDefinition reactantSizeUnit = productPattern.getStructure().getStructureSize().getUnitDefinition();
            VCUnitDefinition reactantSubstanceUnit = modelUnitSystem.getSubstanceUnit(productPattern.getStructure());
            reverse_sizeFactor = Expression.div(reverse_sizeFactor, reactantSizeExp);
            reverse_sizeFactorUnit = reverse_sizeFactorUnit.divideBy(reactantSizeUnit);
            reverse_substanceConversionUnit = reverse_substanceConversionUnit.multiplyBy(reactantSubstanceUnit).divideBy(stochasticSubstanceUnit);
        }
        // simplify sizeFactor (often has size/size/size)
        try {
            reverse_sizeFactor = RationalExpUtils.getRationalExp(reverse_sizeFactor).simplifyAsExpression();
            reverse_sizeFactor.bindExpression(getSimulationContext().getModel());
        } catch (ParseException e) {
            e.printStackTrace();
        }
        Expression reverse_rateExp = Expression.mult(new Expression(reverse_rateParameter, getNameScope()), reverse_sizeFactor, getUnitFactor(reverse_substanceConversionUnit)).flatten();
        VCUnitDefinition reverse_rateUnit = reverse_rateParameter.getUnitDefinition().multiplyBy(reverse_sizeFactorUnit).multiplyBy(reverse_substanceConversionUnit);
        // if the reaction has forward rate (Mass action,HMMs), or don't have either forward or reverse rate (some other rate laws--like general)
        // we process it as forward reaction
        // get jump process name
        ProbabilityParameter reverse_probParm = addProbabilityParameter(PARAMETER_PROBABILITYRATE_PREFIX + jpName + "_reverse", reverse_rateExp, PARAMETER_ROLE_P_reverse, reverse_rateUnit, reactionRule);
        // add probability to function or constant
        varHash.addVariable(newFunctionOrConstant(getMathSymbol(reverse_probParm, geometryClass), getIdentifierSubstitutions(reverse_rateExp, reverse_rateUnit, geometryClass), geometryClass));
        // add reverse ParticleJumpProcess
        Expression reverse_rate = getIdentifierSubstitutions(new Expression(reverse_probParm, getNameScope()), reverse_probParm.getUnitDefinition(), geometryClass);
        String reverse_name = reactionRuleName + "_reverse";
        JumpProcessRateDefinition reverse_rateDefinition = new MacroscopicRateConstant(reverse_rate);
        ReactionRuleAnalysisReport rrarBiomodelReverse = ruleBasedTransformation.getRulesReverseMap().get(reactionRule);
        ProcessSymmetryFactor reverseSymmetryFactor = new ProcessSymmetryFactor(rrarBiomodelReverse.getSymmetryFactor());
        ParticleJumpProcess reverse_particleJumpProcess = new ParticleJumpProcess(reverse_name, productParticles, reverse_rateDefinition, reverseActions, reverseSymmetryFactor);
        subDomain.addParticleJumpProcess(reverse_particleJumpProcess);
        // 
        // check reverse direction mapping and operations with RuleAnalysis.
        // 
        int reverseRuleIndex = forwardRuleIndex + 1;
        ReactionRuleAnalysisReport rrar = ruleBasedTransformation.getRulesReverseMap().get(reactionRule);
        jumpProcessMap.put(reverse_particleJumpProcess, rrar);
    }
}
Also used : ReactionRuleAnalysisReport(cbit.vcell.mapping.RulebasedTransformer.ReactionRuleAnalysisReport) JumpProcessRateDefinition(cbit.vcell.math.JumpProcessRateDefinition) ReactionRule(cbit.vcell.model.ReactionRule) ProductPattern(cbit.vcell.model.ProductPattern) ParticleJumpProcess(cbit.vcell.math.ParticleJumpProcess) RbmKineticLaw(cbit.vcell.model.RbmKineticLaw) ProcessSymmetryFactor(cbit.vcell.math.ParticleJumpProcess.ProcessSymmetryFactor) VCUnitDefinition(cbit.vcell.units.VCUnitDefinition) Expression(cbit.vcell.parser.Expression) Parameter(cbit.vcell.model.Parameter) UnresolvedParameter(cbit.vcell.mapping.ParameterContext.UnresolvedParameter) LocalParameter(cbit.vcell.mapping.ParameterContext.LocalParameter) ModelParameter(cbit.vcell.model.Model.ModelParameter) MacroscopicRateConstant(cbit.vcell.math.MacroscopicRateConstant) ParseException(jscl.text.ParseException) RulebasedTransformation(cbit.vcell.mapping.RulebasedTransformer.RulebasedTransformation) ModelUnitSystem(cbit.vcell.model.ModelUnitSystem) ReactantPattern(cbit.vcell.model.ReactantPattern)

Aggregations

ParticleJumpProcess (cbit.vcell.math.ParticleJumpProcess)8 JumpProcessRateDefinition (cbit.vcell.math.JumpProcessRateDefinition)6 MacroscopicRateConstant (cbit.vcell.math.MacroscopicRateConstant)6 Expression (cbit.vcell.parser.Expression)6 Action (cbit.vcell.math.Action)5 Variable (cbit.vcell.math.Variable)5 ArrayList (java.util.ArrayList)5 CompartmentSubDomain (cbit.vcell.math.CompartmentSubDomain)4 InteractionRadius (cbit.vcell.math.InteractionRadius)4 MathException (cbit.vcell.math.MathException)4 MembraneParticleVariable (cbit.vcell.math.MembraneParticleVariable)4 ParticleProperties (cbit.vcell.math.ParticleProperties)4 ParticleVariable (cbit.vcell.math.ParticleVariable)4 VolumeParticleVariable (cbit.vcell.math.VolumeParticleVariable)4 ExpressionException (cbit.vcell.parser.ExpressionException)4 Element (org.jdom.Element)4 MathDescription (cbit.vcell.math.MathDescription)3 MembraneSubDomain (cbit.vcell.math.MembraneSubDomain)3 ProcessSymmetryFactor (cbit.vcell.math.ParticleJumpProcess.ProcessSymmetryFactor)3 SubDomain (cbit.vcell.math.SubDomain)3