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

Example 6 with InitialAssignment

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

the class SBMLExporter method addSpecies.

/**
 * addSpecies comment.
 * @throws XMLStreamException
 * @throws SbmlException
 */
protected void addSpecies() throws XMLStreamException, SbmlException {
    Model vcModel = vcBioModel.getModel();
    SpeciesContext[] vcSpeciesContexts = vcModel.getSpeciesContexts();
    for (int i = 0; i < vcSpeciesContexts.length; i++) {
        org.sbml.jsbml.Species sbmlSpecies = sbmlModel.createSpecies();
        sbmlSpecies.setId(vcSpeciesContexts[i].getName());
        if (vcSpeciesContexts[i].getSbmlName() != null) {
            sbmlSpecies.setName(vcSpeciesContexts[i].getSbmlName());
        }
        // Assuming that at this point, the compartment(s) for the model are already filled in.
        Compartment compartment = sbmlModel.getCompartment(TokenMangler.mangleToSName(vcSpeciesContexts[i].getStructure().getName()));
        if (compartment != null) {
            sbmlSpecies.setCompartment(compartment.getId());
        }
        // 'hasSubstanceOnly' field will be 'true', since export to SBML is done by converting to initial amounts.
        sbmlSpecies.setHasOnlySubstanceUnits(true);
        // Get (and set) the initial concentration value
        if (getSelectedSimContext() == null) {
            throw new RuntimeException("No simcontext (application) specified; Cannot proceed.");
        }
        // Get the speciesContextSpec in the simContext corresponding to the 'speciesContext'; and extract its initial concentration value.
        SpeciesContextSpec vcSpeciesContextsSpec = getSelectedSimContext().getReactionContext().getSpeciesContextSpec(vcSpeciesContexts[i]);
        // since we are setting the substance units for species to 'molecule' or 'item', a unit that is originally in uM (or molecules/um2),
        // we need to convert concentration from uM -> molecules/um3; this can be achieved by dividing by KMOLE.
        // for now we don't do this here and defer to the mechanisms built into the SimContext to convert and set amount instead of concentration
        // TO-DO: change to export either concentrations or amounts depending on the type of SimContext and setting
        SpeciesContextSpecParameter initCount = vcSpeciesContextsSpec.getInitialCountParameter();
        if (initCount.getExpression() == null) {
            try {
                getSelectedSimContext().convertSpeciesIniCondition(false);
            } catch (MappingException e) {
                // TODO Auto-generated catch block
                e.printStackTrace();
                throw new RuntimeException(e.getMessage());
            } catch (PropertyVetoException e) {
                // TODO Auto-generated catch block
                e.printStackTrace();
                throw new RuntimeException(e.getMessage());
            }
        }
        Expression initCountExpr = initCount.getExpression();
        try {
            sbmlSpecies.setInitialAmount(initCountExpr.evaluateConstant());
        } catch (cbit.vcell.parser.ExpressionException e) {
            // If exporting to L2V3, if species concentration is not an expr with x, y, z or other species, add as InitialAssignment, else complain.
            if (initCountExpr != null) {
                if ((sbmlLevel == 2 && sbmlVersion >= 3) || (sbmlLevel > 2)) {
                    // L2V3 and above - add expression as init assignment
                    cbit.vcell.mapping.AssignmentRule vcellAs = getSelectedSimContext().getAssignmentRule(vcSpeciesContexts[i]);
                    if (vcellAs == null) {
                        // we don't create InitialAssignment for an AssignmentRule variable (Reference: L3V1 Section 4.8)
                        ASTNode initAssgnMathNode = getFormulaFromExpression(initCountExpr);
                        InitialAssignment initAssignment = sbmlModel.createInitialAssignment();
                        initAssignment.setSymbol(vcSpeciesContexts[i].getName());
                        initAssignment.setMath(initAssgnMathNode);
                    }
                } else {
                // L2V1 (or L1V2 also??)
                // do nothing - we no longer support export to level <3
                // // L2V1 (and L1V2?) and species is 'fixed' (constant), and not fn of x,y,z, other sp, add expr as assgn rule
                // ASTNode assgnRuleMathNode = getFormulaFromExpression(initCountExpr);
                // AssignmentRule assgnRule = sbmlModel.createAssignmentRule();
                // assgnRule.setVariable(vcSpeciesContexts[i].getName());
                // assgnRule.setMath(assgnRuleMathNode);
                }
            }
        }
        // Get (and set) the boundary condition value
        boolean bBoundaryCondition = getBoundaryCondition(vcSpeciesContexts[i]);
        sbmlSpecies.setBoundaryCondition(bBoundaryCondition);
        // mandatory for L3, optional for L2
        sbmlSpecies.setConstant(false);
        // set species substance units as 'molecules' - same as defined in the model; irrespective of it is in surface or volume.
        UnitDefinition unitDefn = getOrCreateSBMLUnit(sbmlExportSpec.getSubstanceUnits());
        sbmlSpecies.setSubstanceUnits(unitDefn);
        // need to do the following if exporting to SBML spatial
        if (bSpatial) {
            // Required for setting BoundaryConditions : structureMapping for vcSpeciesContext[i] & sbmlGeometry.coordinateComponents
            StructureMapping sm = getSelectedSimContext().getGeometryContext().getStructureMapping(vcSpeciesContexts[i].getStructure());
            SpatialModelPlugin mplugin = (SpatialModelPlugin) sbmlModel.getPlugin(SBMLUtils.SBML_SPATIAL_NS_PREFIX);
            org.sbml.jsbml.ext.spatial.Geometry sbmlGeometry = mplugin.getGeometry();
            CoordinateComponent ccX = sbmlGeometry.getListOfCoordinateComponents().get(vcModel.getX().getName());
            CoordinateComponent ccY = sbmlGeometry.getListOfCoordinateComponents().get(vcModel.getY().getName());
            CoordinateComponent ccZ = sbmlGeometry.getListOfCoordinateComponents().get(vcModel.getZ().getName());
            // add diffusion, advection, boundary condition parameters for species, if they exist
            Parameter[] scsParams = vcSpeciesContextsSpec.getParameters();
            if (scsParams != null) {
                for (int j = 0; j < scsParams.length; j++) {
                    if (scsParams[j] != null) {
                        SpeciesContextSpecParameter scsParam = (SpeciesContextSpecParameter) scsParams[j];
                        // no need to add parameters in SBML for init conc or init count
                        int role = scsParam.getRole();
                        switch(role) {
                            case SpeciesContextSpec.ROLE_BoundaryValueXm:
                                {
                                    break;
                                }
                            case SpeciesContextSpec.ROLE_BoundaryValueXp:
                                {
                                    break;
                                }
                            case SpeciesContextSpec.ROLE_BoundaryValueYm:
                                {
                                    break;
                                }
                            case SpeciesContextSpec.ROLE_BoundaryValueYp:
                                {
                                    break;
                                }
                            case SpeciesContextSpec.ROLE_BoundaryValueZm:
                                {
                                    break;
                                }
                            case SpeciesContextSpec.ROLE_BoundaryValueZp:
                                {
                                    break;
                                }
                            case SpeciesContextSpec.ROLE_DiffusionRate:
                                {
                                    break;
                                }
                            case SpeciesContextSpec.ROLE_InitialConcentration:
                                {
                                    // done elsewhere??
                                    continue;
                                // break;
                                }
                            case SpeciesContextSpec.ROLE_InitialCount:
                                {
                                    // done elsewhere??
                                    continue;
                                // break;
                                }
                            case SpeciesContextSpec.ROLE_VelocityX:
                                {
                                    break;
                                }
                            case SpeciesContextSpec.ROLE_VelocityY:
                                {
                                    break;
                                }
                            case SpeciesContextSpec.ROLE_VelocityZ:
                                {
                                    break;
                                }
                            default:
                                {
                                    throw new RuntimeException("SpeciesContext Specification parameter with role " + SpeciesContextSpec.RoleNames[role] + " not yet supported for SBML export");
                                }
                        }
                        // if diffusion is 0 && vel terms are not specified, boundary condition not present
                        if (vcSpeciesContextsSpec.isAdvecting() || vcSpeciesContextsSpec.isDiffusing()) {
                            Expression diffExpr = vcSpeciesContextsSpec.getDiffusionParameter().getExpression();
                            boolean bDiffExprNull = (diffExpr == null);
                            boolean bDiffExprIsZero = false;
                            if (!bDiffExprNull && diffExpr.isNumeric()) {
                                try {
                                    bDiffExprIsZero = (diffExpr.evaluateConstant() == 0.0);
                                } catch (Exception e) {
                                    e.printStackTrace(System.out);
                                    throw new RuntimeException("Unable to evalute numeric value of diffusion parameter for speciesContext '" + vcSpeciesContexts[i] + "'.");
                                }
                            }
                            boolean bDiffusionZero = (bDiffExprNull || bDiffExprIsZero);
                            Expression velX_Expr = vcSpeciesContextsSpec.getVelocityXParameter().getExpression();
                            SpatialQuantity[] velX_Quantities = vcSpeciesContextsSpec.getVelocityQuantities(QuantityComponent.X);
                            boolean bVelX_ExprIsNull = (velX_Expr == null && velX_Quantities.length == 0);
                            Expression velY_Expr = vcSpeciesContextsSpec.getVelocityYParameter().getExpression();
                            SpatialQuantity[] velY_Quantities = vcSpeciesContextsSpec.getVelocityQuantities(QuantityComponent.Y);
                            boolean bVelY_ExprIsNull = (velY_Expr == null && velY_Quantities.length == 0);
                            Expression velZ_Expr = vcSpeciesContextsSpec.getVelocityZParameter().getExpression();
                            SpatialQuantity[] velZ_Quantities = vcSpeciesContextsSpec.getVelocityQuantities(QuantityComponent.Z);
                            boolean bVelZ_ExprIsNull = (velZ_Expr == null && velZ_Quantities.length == 0);
                            boolean bAdvectionNull = (bVelX_ExprIsNull && bVelY_ExprIsNull && bVelZ_ExprIsNull);
                            if (bDiffusionZero && bAdvectionNull) {
                                continue;
                            }
                        }
                        // for example, if scsParam is BC_Zm and if coordinateComponent 'ccZ' is null, no SBML parameter should be created for BC_Zm
                        if ((((role == SpeciesContextSpec.ROLE_BoundaryValueXm) || (role == SpeciesContextSpec.ROLE_BoundaryValueXp)) && (ccX == null)) || (((role == SpeciesContextSpec.ROLE_BoundaryValueYm) || (role == SpeciesContextSpec.ROLE_BoundaryValueYp)) && (ccY == null)) || (((role == SpeciesContextSpec.ROLE_BoundaryValueZm) || (role == SpeciesContextSpec.ROLE_BoundaryValueZp)) && (ccZ == null))) {
                            continue;
                        }
                        org.sbml.jsbml.Parameter sbmlParam = createSBMLParamFromSpeciesParam(vcSpeciesContexts[i], (SpeciesContextSpecParameter) scsParams[j]);
                        if (sbmlParam != null) {
                            BoundaryConditionType vcBCType_Xm = vcSelectedSimContext.getGeometryContext().getStructureMapping(vcSpeciesContexts[i].getStructure()).getBoundaryConditionTypeXm();
                            BoundaryConditionType vcBCType_Xp = vcSelectedSimContext.getGeometryContext().getStructureMapping(vcSpeciesContexts[i].getStructure()).getBoundaryConditionTypeXp();
                            BoundaryConditionType vcBCType_Ym = vcSelectedSimContext.getGeometryContext().getStructureMapping(vcSpeciesContexts[i].getStructure()).getBoundaryConditionTypeYm();
                            BoundaryConditionType vcBCType_Yp = vcSelectedSimContext.getGeometryContext().getStructureMapping(vcSpeciesContexts[i].getStructure()).getBoundaryConditionTypeYp();
                            BoundaryConditionType vcBCType_Zm = vcSelectedSimContext.getGeometryContext().getStructureMapping(vcSpeciesContexts[i].getStructure()).getBoundaryConditionTypeZm();
                            BoundaryConditionType vcBCType_Zp = vcSelectedSimContext.getGeometryContext().getStructureMapping(vcSpeciesContexts[i].getStructure()).getBoundaryConditionTypeZp();
                            SpatialParameterPlugin spplugin = (SpatialParameterPlugin) sbmlParam.getPlugin(SBMLUtils.SBML_SPATIAL_NS_PREFIX);
                            if (role == SpeciesContextSpec.ROLE_DiffusionRate) {
                                // set diffusionCoefficient element in SpatialParameterPlugin for param
                                DiffusionCoefficient sbmlDiffCoeff = new DiffusionCoefficient();
                                sbmlDiffCoeff.setVariable(vcSpeciesContexts[i].getName());
                                sbmlDiffCoeff.setDiffusionKind(DiffusionKind.isotropic);
                                sbmlDiffCoeff.setSpeciesRef(vcSpeciesContexts[i].getName());
                                spplugin.setParamType(sbmlDiffCoeff);
                            }
                            if ((role == SpeciesContextSpec.ROLE_BoundaryValueXm) && (ccX != null)) {
                                // set BoundaryCondn Xm element in SpatialParameterPlugin for param
                                BoundaryCondition sbmlBCXm = new BoundaryCondition();
                                spplugin.setParamType(sbmlBCXm);
                                sbmlBCXm.setType(getBoundaryConditionKind(vcBCType_Xm));
                                sbmlBCXm.setVariable(vcSpeciesContexts[i].getName());
                                sbmlBCXm.setCoordinateBoundary(ccX.getBoundaryMinimum().getId());
                            }
                            if ((role == SpeciesContextSpec.ROLE_BoundaryValueXp) && (ccX != null)) {
                                // set BoundaryCondn Xp element in SpatialParameterPlugin for param
                                BoundaryCondition sbmlBCXp = new BoundaryCondition();
                                spplugin.setParamType(sbmlBCXp);
                                sbmlBCXp.setType(getBoundaryConditionKind(vcBCType_Xp));
                                sbmlBCXp.setVariable(vcSpeciesContexts[i].getName());
                                // sbmlBCXp.setType(sm.getBoundaryConditionTypeXp().boundaryTypeStringValue());
                                sbmlBCXp.setCoordinateBoundary(ccX.getBoundaryMaximum().getId());
                            }
                            if ((role == SpeciesContextSpec.ROLE_BoundaryValueYm) && (ccY != null)) {
                                // set BoundaryCondn Ym element in SpatialParameterPlugin for param
                                BoundaryCondition sbmlBCYm = new BoundaryCondition();
                                spplugin.setParamType(sbmlBCYm);
                                sbmlBCYm.setType(getBoundaryConditionKind(vcBCType_Yp));
                                sbmlBCYm.setVariable(vcSpeciesContexts[i].getName());
                                // sbmlBCYm.setType(sm.getBoundaryConditionTypeYm().boundaryTypeStringValue());
                                sbmlBCYm.setCoordinateBoundary(ccY.getBoundaryMinimum().getId());
                            }
                            if ((role == SpeciesContextSpec.ROLE_BoundaryValueYp) && (ccY != null)) {
                                // set BoundaryCondn Yp element in SpatialParameterPlugin for param
                                BoundaryCondition sbmlBCYp = new BoundaryCondition();
                                spplugin.setParamType(sbmlBCYp);
                                sbmlBCYp.setType(getBoundaryConditionKind(vcBCType_Yp));
                                sbmlBCYp.setVariable(vcSpeciesContexts[i].getName());
                                // sbmlBCYp.setType(sm.getBoundaryConditionTypeYp().boundaryTypeStringValue());
                                sbmlBCYp.setCoordinateBoundary(ccY.getBoundaryMaximum().getId());
                            }
                            if ((role == SpeciesContextSpec.ROLE_BoundaryValueZm) && (ccZ != null)) {
                                // set BoundaryCondn Zm element in SpatialParameterPlugin for param
                                BoundaryCondition sbmlBCZm = new BoundaryCondition();
                                spplugin.setParamType(sbmlBCZm);
                                sbmlBCZm.setType(getBoundaryConditionKind(vcBCType_Zm));
                                sbmlBCZm.setVariable(vcSpeciesContexts[i].getName());
                                // sbmlBCZm.setType(sm.getBoundaryConditionTypeZm().boundaryTypeStringValue());
                                sbmlBCZm.setCoordinateBoundary(ccZ.getBoundaryMinimum().getId());
                            }
                            if ((role == SpeciesContextSpec.ROLE_BoundaryValueZp) && (ccZ != null)) {
                                // set BoundaryCondn Zp element in SpatialParameterPlugin for param
                                BoundaryCondition sbmlBCZp = new BoundaryCondition();
                                spplugin.setParamType(sbmlBCZp);
                                sbmlBCZp.setType(getBoundaryConditionKind(vcBCType_Zp));
                                sbmlBCZp.setVariable(vcSpeciesContexts[i].getName());
                                // sbmlBCZp.setType(sm.getBoundaryConditionTypeZp().boundaryTypeStringValue());
                                sbmlBCZp.setCoordinateBoundary(ccZ.getBoundaryMaximum().getId());
                            }
                            if (role == SpeciesContextSpec.ROLE_VelocityX) {
                                // set advectionCoeff X element in SpatialParameterPlugin for param
                                AdvectionCoefficient sbmlAdvCoeffX = new AdvectionCoefficient();
                                spplugin.setParamType(sbmlAdvCoeffX);
                                sbmlAdvCoeffX.setVariable(vcSpeciesContexts[i].getName());
                                sbmlAdvCoeffX.setCoordinate(CoordinateKind.cartesianX);
                            }
                            if (role == SpeciesContextSpec.ROLE_VelocityY) {
                                // set advectionCoeff Y element in SpatialParameterPlugin for param
                                AdvectionCoefficient sbmlAdvCoeffY = new AdvectionCoefficient();
                                spplugin.setParamType(sbmlAdvCoeffY);
                                sbmlAdvCoeffY.setVariable(vcSpeciesContexts[i].getName());
                                sbmlAdvCoeffY.setCoordinate(CoordinateKind.cartesianY);
                            }
                            if (role == SpeciesContextSpec.ROLE_VelocityZ) {
                                // set advectionCoeff Z element in SpatialParameterPlugin for param
                                AdvectionCoefficient sbmlAdvCoeffZ = new AdvectionCoefficient();
                                spplugin.setParamType(sbmlAdvCoeffZ);
                                sbmlAdvCoeffZ.setVariable(vcSpeciesContexts[i].getName());
                                sbmlAdvCoeffZ.setCoordinate(CoordinateKind.cartesianZ);
                            }
                        }
                    // if sbmlParam != null
                    }
                // if scsParams[j] != null
                }
            // end for scsParams
            }
        // end scsParams != null
        }
        // end if (bSpatial)
        // Add the common name of species to annotation, and add an annotation element to the species.
        // This is required later while trying to read in fluxes ...
        // new Element(XMLTags.VCellRelatedInfoTag, sbml_vcml_ns);
        Element sbmlImportRelatedElement = null;
        // Element speciesElement = new Element(XMLTags.SpeciesTag, sbml_vcml_ns);
        // speciesElement.setAttribute(XMLTags.NameAttrTag, TokenMangler.mangleToSName(vcSpeciesContexts[i].getSpecies().getCommonName()));
        // sbmlImportRelatedElement.addContent(speciesElement);
        // Get RDF annotation for species from SBMLAnnotationUtils
        sbmlAnnotationUtil.writeAnnotation(vcSpeciesContexts[i].getSpecies(), sbmlSpecies, sbmlImportRelatedElement);
        // Now set notes,
        sbmlAnnotationUtil.writeNotes(vcSpeciesContexts[i].getSpecies(), sbmlSpecies);
    }
}