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

Example 41 with CompartmentSubDomain

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

the class ComsolModelBuilder method getVCCModel.

public static VCCModel getVCCModel(SimulationJob vcellSimJob) throws ExpressionException {
    MathDescription vcellMathDesc = vcellSimJob.getSimulation().getMathDescription();
    Geometry vcellGeometry = vcellMathDesc.getGeometry();
    GeometrySpec vcellGeometrySpec = vcellGeometry.getGeometrySpec();
    int vcellDim = vcellGeometrySpec.getDimension();
    VCCModel model = new VCCModel("Model", vcellDim);
    model.modelpath = "D:\\Developer\\eclipse\\workspace_refactor\\comsol_java\\src";
    model.comments = "Untitled\n\n";
    VCCModelNode comp1 = new VCCModelNode("comp1");
    model.modelnodes.add(comp1);
    // if (vcellDim != 2){
    // throw new RuntimeException("expecting 2D simulation");
    // }
    // 
    // assume initial geometry is circle centered at 0.5, 0.5 of radius 0.3
    // 
    // String comsolOutsideDomainName = "dif1";
    // String comsolInsideDomainName = "c1";
    VCCGeomSequence geom1 = new VCCGeomSequence("geom1", vcellDim);
    model.geometrysequences.add(geom1);
    VCCMeshSequence mesh1 = new VCCMeshSequence("mesh1", geom1);
    model.meshes.add(mesh1);
    VCCStudy std1 = new VCCStudy("std1");
    model.study = std1;
    TimeBounds timeBounds = vcellSimJob.getSimulation().getSolverTaskDescription().getTimeBounds();
    TimeStep timeStep = vcellSimJob.getSimulation().getSolverTaskDescription().getTimeStep();
    String beginTime = Double.toString(timeBounds.getStartingTime());
    String endTime = Double.toString(timeBounds.getEndingTime());
    String step = Double.toString(timeStep.getDefaultTimeStep());
    VCCStudyFeature time = new VCCTransientStudyFeature("time", beginTime, step, endTime);
    std1.features.add(time);
    if (vcellGeometrySpec.getImage() != null) {
        throw new RuntimeException("image-based geometries not yet supported by VCell's COMSOL model builder");
    }
    if (vcellGeometrySpec.getNumSubVolumes() == 0) {
        throw new RuntimeException("no subvolumes defined in geometry");
    }
    if (vcellGeometrySpec.getNumAnalyticOrCSGSubVolumes() != vcellGeometrySpec.getNumSubVolumes()) {
        throw new RuntimeException("only analytic and CSG subvolumes currently supported by VCell's COMSOL model builder");
    }
    // 
    // add geometry for all subvolumes
    // 
    HashMap<String, VCCGeomFeature> subvolumeNameFeatureMap = new HashMap<String, VCCGeomFeature>();
    SubVolume[] subVolumes = vcellGeometrySpec.getSubVolumes();
    for (int i = 0; i < subVolumes.length; i++) {
        SubVolume subvolume = subVolumes[i];
        if (subvolume instanceof CSGObject) {
            CSGObject vcellCSGObject = (CSGObject) subvolume;
            CSGNode vcellCSGNode = vcellCSGObject.getRoot();
            ArrayList<VCCGeomFeature> geomFeatureList = new ArrayList<VCCGeomFeature>();
            VCCGeomFeature feature = csgVisitor(vcellCSGNode, geomFeatureList, subvolume.getName());
            geom1.geomfeatures.addAll(geomFeatureList);
            if (i == 0) {
                // first subvolume (on top in ordinals) doesn't need any differencing
                subvolumeNameFeatureMap.put(subvolume.getName(), feature);
            } else {
                // have to subtract union of prior subvolumes
                ArrayList<VCCGeomFeature> priorFeatures = new ArrayList<VCCGeomFeature>();
                for (int j = 0; j < i; j++) {
                    CSGObject priorCSGObject = (CSGObject) subVolumes[j];
                    CSGNode priorCSGNode = priorCSGObject.getRoot();
                    geomFeatureList.clear();
                    VCCGeomFeature priorFeature = csgVisitor(priorCSGNode, geomFeatureList, subvolume.getName());
                    priorFeatures.add(priorFeature);
                    geom1.geomfeatures.addAll(geomFeatureList);
                }
                VCCDifference diff = new VCCDifference("diff" + subvolume.getName(), Keep.off);
                diff.input.add(feature);
                diff.input2.addAll(priorFeatures);
                geom1.geomfeatures.add(diff);
                subvolumeNameFeatureMap.put(subvolume.getName(), diff);
            }
        } else {
            throw new RuntimeException("only CSG subvolumes currently supported by VCell's COMSOL model builder");
        }
    }
    // 
    // add geometry for all surfaceClasses
    // 
    HashMap<String, VCCGeomFeature> surfaceclassNameFeatureMap = new HashMap<String, VCCGeomFeature>();
    SurfaceClass[] surfaceClasses = vcellGeometry.getGeometrySurfaceDescription().getSurfaceClasses();
    for (int i = 0; i < surfaceClasses.length; i++) {
        SurfaceClass surfaceClass = surfaceClasses[i];
        Set<SubVolume> adjacentSubvolumes = surfaceClass.getAdjacentSubvolumes();
        if (adjacentSubvolumes.size() != 2) {
            throw new RuntimeException("expecting two adjacent subvolumes for surface " + surfaceClass.getName() + " in COMSOL model builder");
        }
        // find adjacent Geometry Features (for subvolumes)
        Iterator<SubVolume> svIter = adjacentSubvolumes.iterator();
        SubVolume subvolume0 = svIter.next();
        SubVolume subvolume1 = svIter.next();
        ArrayList<VCCGeomFeature> adjacentFeatures = new ArrayList<VCCGeomFeature>();
        adjacentFeatures.add(subvolumeNameFeatureMap.get(subvolume0.getName()));
        adjacentFeatures.add(subvolumeNameFeatureMap.get(subvolume1.getName()));
        String name = "inter_" + subvolume0.getName() + "_" + subvolume1.getName();
        // surfaces are dimension N-1
        int entitydim = vcellDim - 1;
        VCCIntersectionSelection intersect_subvolumes = new VCCIntersectionSelection(name, entitydim);
        intersect_subvolumes.input.addAll(adjacentFeatures);
        geom1.geomfeatures.add(intersect_subvolumes);
        surfaceclassNameFeatureMap.put(surfaceClass.getName(), intersect_subvolumes);
    }
    SimulationSymbolTable symbolTable = new SimulationSymbolTable(vcellSimJob.getSimulation(), vcellSimJob.getJobIndex());
    // 
    for (SubDomain subDomain : Collections.list(vcellMathDesc.getSubDomains())) {
        for (Equation equ : subDomain.getEquationCollection()) {
            if (equ instanceof PdeEquation || equ instanceof OdeEquation) {
                VCCGeomFeature geomFeature = null;
                final int dim;
                if (subDomain instanceof CompartmentSubDomain) {
                    geomFeature = subvolumeNameFeatureMap.get(subDomain.getName());
                    dim = vcellDim;
                } else if (subDomain instanceof MembraneSubDomain) {
                    geomFeature = surfaceclassNameFeatureMap.get(subDomain.getName());
                    dim = vcellDim - 1;
                } else {
                    throw new RuntimeException("subdomains of type '" + subDomain.getClass().getSimpleName() + "' not yet supported in COMSOL model builder");
                }
                if (geomFeature == null) {
                    throw new RuntimeException("cannot find COMSOL geometry feature named " + subDomain.getName() + " in COMSOL model builder");
                }
                VCCConvectionDiffusionEquation cdeq = new VCCConvectionDiffusionEquation("cdeq_" + equ.getVariable().getName(), geom1, geomFeature, dim);
                cdeq.fieldName = equ.getVariable().getName();
                cdeq.initial = MathUtilities.substituteModelParameters(equ.getInitialExpression(), symbolTable).flatten().infix();
                cdeq.sourceTerm_f = MathUtilities.substituteModelParameters(equ.getRateExpression(), symbolTable).flatten().infix();
                if (equ instanceof PdeEquation) {
                    PdeEquation pde = (PdeEquation) equ;
                    cdeq.diffTerm_c = MathUtilities.substituteModelParameters(pde.getDiffusionExpression(), symbolTable).flatten().infix();
                    if (subDomain instanceof CompartmentSubDomain) {
                        CompartmentSubDomain compartmentSubdomain = (CompartmentSubDomain) subDomain;
                        ArrayList<String> be = new ArrayList<String>();
                        if (pde.getVelocityX() != null) {
                            be.add(MathUtilities.substituteModelParameters(pde.getVelocityX(), symbolTable).flatten().infix());
                        } else {
                            be.add("0");
                        }
                        if (vcellDim >= 2) {
                            if (pde.getVelocityY() != null) {
                                be.add(MathUtilities.substituteModelParameters(pde.getVelocityY(), symbolTable).flatten().infix());
                            } else {
                                be.add("0");
                            }
                        }
                        if (vcellDim == 3) {
                            if (pde.getVelocityY() != null) {
                                be.add(MathUtilities.substituteModelParameters(pde.getVelocityZ(), symbolTable).flatten().infix());
                            } else {
                                be.add("0");
                            }
                        }
                        cdeq.advection_be = be.toArray(new String[vcellDim]);
                        // 
                        // look for membrane boundary conditions for this variable
                        // 
                        MembraneSubDomain[] membraneSubdomains = vcellMathDesc.getMembraneSubDomains(compartmentSubdomain);
                        for (MembraneSubDomain membraneSubdomain : membraneSubdomains) {
                            JumpCondition jumpCondition = membraneSubdomain.getJumpCondition((VolVariable) pde.getVariable());
                            if (jumpCondition != null) {
                                Expression fluxExpr = null;
                                if (membraneSubdomain.getInsideCompartment() == compartmentSubdomain) {
                                    fluxExpr = jumpCondition.getInFluxExpression();
                                } else if (membraneSubdomain.getOutsideCompartment() == compartmentSubdomain) {
                                    fluxExpr = jumpCondition.getOutFluxExpression();
                                }
                                String name = equ.getVariable().getName() + "_flux_" + membraneSubdomain.getName();
                                VCCGeomFeature selection = surfaceclassNameFeatureMap.get(membraneSubdomain.getName());
                                VCCFluxBoundary fluxBoundary = new VCCFluxBoundary(name, selection, vcellDim - 1);
                                fluxBoundary.flux_g = MathUtilities.substituteModelParameters(fluxExpr, symbolTable).flatten().infix();
                                cdeq.features.add(fluxBoundary);
                            }
                        }
                    }
                }
                model.physics.add(cdeq);
            }
        }
    }
    // 
    return model;
}

Example 42 with CompartmentSubDomain

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

the class SmoldynFileWriter method writeRuntimeCommands.

// uncomment for debug
/*private void writeGraphicsLegend() throws MathException{
	try {
		java.awt.image.BufferedImage cmapImage = new java.awt.image.BufferedImage(200, particleVariableList.size()*30,java.awt.image.BufferedImage.TYPE_INT_RGB);
		Graphics g = cmapImage.getGraphics();
		for (int i = 0; i < particleVariableList.size(); i ++) {
			Color c = colors[i];
			System.out.println("color for legend: " + "red--"+ c.getRed() + "  green--" + c.getGreen() + "  blue--" + c.getBlue());
			String variableName = getVariableName(particleVariableList.get(i),null);
			g.setColor(c);
			g.drawString(variableName, 5, 30*i + 20);
			g.fillRect(105, 30*i + 10, 20, 10);
		}
		g.dispose();
		File tmpFile = File.createTempFile("legend", ".jpg");

		FileOutputStream fios = null;
		try {
			printWriter.println("# legend file: " + tmpFile.getAbsolutePath());
			fios = new FileOutputStream(tmpFile);
			ImageIO.write(cmapImage,"jpg",fios);
		}  finally {
			if(fios != null) {fios.close();}
		}
	} catch (Exception e) {
		e.printStackTrace();
		throw new MathException(e.getMessage());
	}
}*/
private void writeRuntimeCommands() throws SolverException, DivideByZeroException, DataAccessException, IOException, MathException, ExpressionException {
    printWriter.println("# " + SmoldynVCellMapper.SmoldynKeyword.killmolincmpt + " runtime command to kill molecules misplaced during initial condtions");
    for (ParticleVariable pv : particleVariableList) {
        CompartmentSubDomain varDomain = mathDesc.getCompartmentSubDomain(pv.getDomain().getName());
        if (varDomain == null) {
            continue;
        }
        boolean bkillMol = false;
        ArrayList<ParticleInitialCondition> iniConditionList = varDomain.getParticleProperties(pv).getParticleInitialConditions();
        for (ParticleInitialCondition iniCon : iniConditionList) {
            if (iniCon instanceof ParticleInitialConditionConcentration) {
                try {
                    subsituteFlattenToConstant(((ParticleInitialConditionConcentration) iniCon).getDistribution());
                } catch (// can not be evaluated to a constant
                Exception e) {
                    bkillMol = true;
                    break;
                }
            }
        }
        if (bkillMol) {
            Enumeration<SubDomain> subDomainEnumeration = mathDesc.getSubDomains();
            while (subDomainEnumeration.hasMoreElements()) {
                SubDomain subDomain = subDomainEnumeration.nextElement();
                if (subDomain instanceof CompartmentSubDomain && varDomain != subDomain) {
                    printWriter.println(SmoldynVCellMapper.SmoldynKeyword.cmd + " " + SmoldynVCellMapper.SmoldynKeyword.B + " " + SmoldynVCellMapper.SmoldynKeyword.killmolincmpt + " " + pv.getName() + "(" + SmoldynVCellMapper.SmoldynKeyword.all + ") " + subDomain.getName());
                }
            }
        }
    }
    printWriter.println();
    // write command to kill molecules on membrane for adsortption to nothing
    printWriter.println("# kill membrane molecues that are absorbed (to nothing)");
    for (String killMolCmd : killMolCommands) {
        printWriter.println(killMolCmd);
    }
    printWriter.println();
    printWriter.println("# runtime command");
    printWriter.println(SmoldynVCellMapper.SmoldynKeyword.cmd + " " + SmoldynVCellMapper.SmoldynKeyword.E + " " + VCellSmoldynKeyword.vcellPrintProgress);
    if (outputFile != null && cartesianMesh != null) {
        OutputTimeSpec ots = simulation.getSolverTaskDescription().getOutputTimeSpec();
        if (ots.isUniform()) {
            printWriter.println(SmoldynVCellMapper.SmoldynKeyword.output_files + " " + outputFile.getName());
            ISize sampleSize = simulation.getMeshSpecification().getSamplingSize();
            TimeStep timeStep = simulation.getSolverTaskDescription().getTimeStep();
            int n = (int) Math.round(((UniformOutputTimeSpec) ots).getOutputTimeStep() / timeStep.getDefaultTimeStep());
            if (simulation.getSolverTaskDescription().getSmoldynSimulationOptions().isSaveParticleLocations()) {
                printWriter.println(SmoldynVCellMapper.SmoldynKeyword.cmd + " " + SmoldynVCellMapper.SmoldynKeyword.N + " " + n + " " + SmoldynVCellMapper.SmoldynKeyword.incrementfile + " " + outputFile.getName());
                printWriter.println(SmoldynVCellMapper.SmoldynKeyword.cmd + " " + SmoldynVCellMapper.SmoldynKeyword.N + " " + n + " " + SmoldynVCellMapper.SmoldynKeyword.listmols + " " + outputFile.getName());
            }
            // DON'T CHANGE THE ORDER HERE.
            // DataProcess must be before vcellWriteOutput
            writeDataProcessor();
            printWriter.println(SmoldynVCellMapper.SmoldynKeyword.cmd + " " + SmoldynVCellMapper.SmoldynKeyword.N + " " + n + " " + VCellSmoldynKeyword.vcellWriteOutput + " begin");
            printWriter.println(SmoldynVCellMapper.SmoldynKeyword.cmd + " " + SmoldynVCellMapper.SmoldynKeyword.N + " " + n + " " + VCellSmoldynKeyword.vcellWriteOutput + " " + VCellSmoldynKeyword.dimension + " " + dimension);
            printWriter.print(SmoldynVCellMapper.SmoldynKeyword.cmd + " " + SmoldynVCellMapper.SmoldynKeyword.N + " " + n + " " + VCellSmoldynKeyword.vcellWriteOutput + " " + VCellSmoldynKeyword.sampleSize + " " + sampleSize.getX());
            if (dimension > 1) {
                printWriter.print(" " + sampleSize.getY());
                if (dimension > 2) {
                    printWriter.print(" " + sampleSize.getZ());
                }
            }
            printWriter.println();
            printWriter.println(SmoldynVCellMapper.SmoldynKeyword.cmd + " " + SmoldynVCellMapper.SmoldynKeyword.N + " " + n + " " + VCellSmoldynKeyword.vcellWriteOutput + " " + VCellSmoldynKeyword.numMembraneElements + " " + cartesianMesh.getNumMembraneElements());
            for (ParticleVariable pv : particleVariableList) {
                String type = pv instanceof MembraneParticleVariable ? VCellSmoldynKeyword.membrane.name() : VCellSmoldynKeyword.volume.name();
                printWriter.println(SmoldynVCellMapper.SmoldynKeyword.cmd + " " + SmoldynVCellMapper.SmoldynKeyword.N + " " + n + " " + VCellSmoldynKeyword.vcellWriteOutput + " " + VCellSmoldynKeyword.variable + " " + pv.getName() + " " + type + " " + pv.getDomain().getName());
            }
            printWriter.println(SmoldynVCellMapper.SmoldynKeyword.cmd + " " + SmoldynVCellMapper.SmoldynKeyword.N + " " + n + " " + VCellSmoldynKeyword.vcellWriteOutput + " end");
        } else {
            throw new SolverException(SolverDescription.Smoldyn.getDisplayLabel() + " only supports uniform output.");
        }
    }
    printWriter.println();
}

Example 43 with CompartmentSubDomain

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

the class SmoldynFileWriter method writeInitialConcentration.

private int writeInitialConcentration(ParticleInitialConditionConcentration initialConcentration, SubDomain subDomain, Variable variable, String variableName, StringBuilder sb) throws ExpressionException, MathException {
    SimpleSymbolTable simpleSymbolTable = new SimpleSymbolTable(new String[] { ReservedVariable.X.getName(), ReservedVariable.Y.getName(), ReservedVariable.Z.getName() });
    Expression disExpression = new Expression(initialConcentration.getDistribution());
    disExpression.bindExpression(simulationSymbolTable);
    disExpression = simulationSymbolTable.substituteFunctions(disExpression).flatten();
    disExpression.bindExpression(simpleSymbolTable);
    double[] values = new double[3];
    if (dimension == 1) {
        if (disExpression.getSymbolBinding(ReservedVariable.Y.getName()) != null || disExpression.getSymbolBinding(ReservedVariable.Z.getName()) != null) {
            throw new MathException(VCellErrorMessages.getSmoldynWrongCoordinates("'y' or 'z'", dimension, variable, disExpression));
        }
    } else if (dimension == 2) {
        if (disExpression.getSymbolBinding(ReservedVariable.Z.getName()) != null) {
            throw new MathException(VCellErrorMessages.getSmoldynWrongCoordinates("'z'", dimension, variable, disExpression));
        }
    }
    int totalCount = 0;
    StringBuilder localsb = new StringBuilder();
    if (subDomain instanceof CompartmentSubDomain) {
        MeshSpecification meshSpecification = simulation.getMeshSpecification();
        ISize sampleSize = meshSpecification.getSamplingSize();
        int numX = sampleSize.getX();
        int numY = dimension < 2 ? 1 : sampleSize.getY();
        int numZ = dimension < 3 ? 1 : sampleSize.getZ();
        boolean bCellCentered = simulation.hasCellCenteredMesh();
        double dx = meshSpecification.getDx(bCellCentered);
        double dy = meshSpecification.getDy(bCellCentered);
        double dz = meshSpecification.getDz(bCellCentered);
        Origin origin = resampledGeometry.getGeometrySpec().getOrigin();
        double ox = origin.getX();
        double oy = origin.getY();
        double oz = origin.getZ();
        Extent extent = resampledGeometry.getExtent();
        double ex = extent.getX();
        double ey = extent.getY();
        double ez = extent.getZ();
        int offset = 0;
        for (int k = 0; k < numZ; k++) {
            double centerz = oz + k * dz;
            double loz = Math.max(oz, centerz - dz / 2);
            double hiz = Math.min(oz + ez, centerz + dz / 2);
            double lz = hiz - loz;
            values[2] = centerz;
            for (int j = 0; j < numY; j++) {
                double centery = oy + j * dy;
                double loy = Math.max(oy, centery - dy / 2);
                double hiy = Math.min(oy + ey, centery + dy / 2);
                values[1] = centery;
                double ly = hiy - loy;
                for (int i = 0; i < numX; i++) {
                    int regionIndex = resampledGeometry.getGeometrySurfaceDescription().getRegionImage().getRegionInfoFromOffset(offset).getRegionIndex();
                    offset++;
                    GeometricRegion region = resampledGeometry.getGeometrySurfaceDescription().getGeometricRegions(regionIndex);
                    if (region instanceof VolumeGeometricRegion) {
                        if (!((VolumeGeometricRegion) region).getSubVolume().getName().equals(subDomain.getName())) {
                            continue;
                        }
                    }
                    double centerx = ox + i * dx;
                    double lox = Math.max(ox, centerx - dx / 2);
                    double hix = Math.min(ox + ex, centerx + dx / 2);
                    double lx = hix - lox;
                    values[0] = centerx;
                    double volume = lx;
                    if (dimension > 1) {
                        volume *= ly;
                        if (dimension > 2) {
                            volume *= lz;
                        }
                    }
                    double expectedCount = disExpression.evaluateVector(values) * volume;
                    if (expectedCount <= 0) {
                        continue;
                    }
                    long count = dist.nextPoisson(expectedCount);
                    if (count <= 0) {
                        continue;
                    }
                    totalCount += count;
                    localsb.append(SmoldynVCellMapper.SmoldynKeyword.mol + " " + count + " " + variableName + " " + (float) lox + "-" + (float) hix);
                    if (lg.isDebugEnabled()) {
                        lg.debug("Component subdomain " + variableName + " count " + count);
                    }
                    if (dimension > 1) {
                        localsb.append(" " + loy + "-" + hiy);
                        if (dimension > 2) {
                            localsb.append(" " + loz + "-" + hiz);
                        }
                    }
                    localsb.append("\n");
                }
            }
        }
        // otherwise we append the distributed molecules in different small boxes
        try {
            subsituteFlattenToConstant(disExpression);
            sb.append(SmoldynVCellMapper.SmoldynKeyword.compartment_mol);
            sb.append(" " + totalCount + " " + variableName + " " + subDomain.getName() + "\n");
        } catch (// can not be evaluated to a constant
        Exception e) {
            sb.append(localsb);
        }
    } else if (subDomain instanceof MembraneSubDomain) {
        ArrayList<TrianglePanel> trianglePanelList = membraneSubdomainTriangleMap.get(subDomain);
        for (TrianglePanel trianglePanel : trianglePanelList) {
            Triangle triangle = trianglePanel.triangle;
            switch(dimension) {
                case 1:
                    values[0] = triangle.getNodes(0).getX();
                    break;
                case 2:
                    {
                        double centroidX = triangle.getNodes(0).getX();
                        double centroidY = triangle.getNodes(0).getY();
                        if (triangle.getNodes(0).getX() == triangle.getNodes(1).getX() && triangle.getNodes(0).getY() == triangle.getNodes(1).getY()) {
                            centroidX += triangle.getNodes(2).getX();
                            centroidY += triangle.getNodes(2).getY();
                        } else {
                            centroidX += triangle.getNodes(1).getX();
                            centroidY += triangle.getNodes(1).getY();
                        }
                        values[0] = centroidX / 2;
                        values[1] = centroidY / 2;
                        break;
                    }
                case 3:
                    {
                        double centroidX = triangle.getNodes(0).getX() + triangle.getNodes(1).getX() + triangle.getNodes(2).getX();
                        double centroidY = triangle.getNodes(0).getY() + triangle.getNodes(1).getY() + triangle.getNodes(2).getY();
                        double centroidZ = triangle.getNodes(0).getZ() + triangle.getNodes(1).getZ() + triangle.getNodes(2).getZ();
                        values[0] = centroidX / 3;
                        values[1] = centroidY / 3;
                        values[2] = centroidZ / 3;
                        break;
                    }
            }
            double expectedCount = disExpression.evaluateVector(values) * triangle.getArea();
            if (expectedCount <= 0) {
                continue;
            }
            long count = dist.nextPoisson(expectedCount);
            if (count <= 0) {
                continue;
            }
            totalCount += count;
            if (lg.isDebugEnabled()) {
                lg.debug("Membrane subdomain " + subDomain.getName() + ' ' + variableName + " count " + count);
            }
            localsb.append(SmoldynVCellMapper.SmoldynKeyword.surface_mol + " " + count + " " + variableName + " " + subDomain.getName() + " " + SmoldynVCellMapper.SmoldynKeyword.tri + " " + trianglePanel.name + "\n");
        }
        // otherwise we append the distributed molecules in different small boxes
        try {
            subsituteFlattenToConstant(disExpression);
            sb.append(SmoldynVCellMapper.SmoldynKeyword.surface_mol);
            sb.append(" " + totalCount + " " + variableName + " " + subDomain.getName() + " " + SmoldynVCellMapper.SmoldynKeyword.all + " " + SmoldynVCellMapper.SmoldynKeyword.all + "\n");
        } catch (// can not be evaluated to a constant
        Exception e) {
            sb.append(localsb);
        }
    }
    if (lg.isDebugEnabled()) {
        lg.debug("Subdomain " + subDomain.getName() + ' ' + variableName + " total count " + totalCount);
    }
    return totalCount;
}

Example 44 with CompartmentSubDomain

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

the class SmoldynFileWriter method writeWallSurfaces.

private void writeWallSurfaces() throws SolverException {
    GeometrySurfaceDescription geometrySurfaceDescription = resampledGeometry.getGeometrySurfaceDescription();
    GeometrySpec geometrySpec = resampledGeometry.getGeometrySpec();
    SubVolume[] subVolumes = geometrySpec.getSubVolumes();
    printWriter.println("# boundaries");
    Origin origin = geometrySpec.getOrigin();
    Extent extent = geometrySpec.getExtent();
    Coordinate lowWall = new Coordinate(origin.getX(), origin.getY(), origin.getZ());
    Coordinate highWall = new Coordinate(origin.getX() + extent.getX(), origin.getY() + extent.getY(), origin.getZ() + extent.getZ());
    // potential artifact.
    if (bHasNoSurface) {
        SubDomain subDomain0 = mathDesc.getSubDomains().nextElement();
        CompartmentSubDomain compartSubDomain0 = null;
        compartSubDomain0 = (CompartmentSubDomain) subDomain0;
        // x
        if (compartSubDomain0.getBoundaryConditionXm().isPERIODIC()) {
            printWriter.println(SmoldynVCellMapper.SmoldynKeyword.boundaries + " 0 " + lowWall.getX() + " " + highWall.getX() + " " + SmoldynVCellMapper.SmoldynKeyword.p);
        } else {
            printWriter.println(SmoldynVCellMapper.SmoldynKeyword.low_wall + " 0 " + lowWall.getX() + " " + (compartSubDomain0.getBoundaryConditionXm().isNEUMANN() ? SmoldynVCellMapper.SmoldynKeyword.r : SmoldynVCellMapper.SmoldynKeyword.a));
            printWriter.println(SmoldynVCellMapper.SmoldynKeyword.high_wall + " 0 " + highWall.getX() + " " + (compartSubDomain0.getBoundaryConditionXp().isNEUMANN() ? SmoldynVCellMapper.SmoldynKeyword.r : SmoldynVCellMapper.SmoldynKeyword.a));
        }
        if (dimension > 1) {
            // y
            if (compartSubDomain0.getBoundaryConditionYm().isPERIODIC()) {
                printWriter.println(SmoldynVCellMapper.SmoldynKeyword.boundaries + " 1 " + lowWall.getY() + " " + highWall.getY() + " " + SmoldynVCellMapper.SmoldynKeyword.p);
            } else {
                printWriter.println(SmoldynVCellMapper.SmoldynKeyword.low_wall + " 1 " + lowWall.getY() + " " + (compartSubDomain0.getBoundaryConditionYm().isNEUMANN() ? SmoldynVCellMapper.SmoldynKeyword.r : SmoldynVCellMapper.SmoldynKeyword.a));
                printWriter.println(SmoldynVCellMapper.SmoldynKeyword.high_wall + " 1 " + highWall.getY() + " " + (compartSubDomain0.getBoundaryConditionYp().isNEUMANN() ? SmoldynVCellMapper.SmoldynKeyword.r : SmoldynVCellMapper.SmoldynKeyword.a));
            }
            if (dimension > 2) {
                // z
                if (compartSubDomain0.getBoundaryConditionZm().isPERIODIC()) {
                    printWriter.println(SmoldynVCellMapper.SmoldynKeyword.boundaries + " 2 " + lowWall.getZ() + " " + highWall.getZ() + " " + SmoldynVCellMapper.SmoldynKeyword.p);
                } else {
                    printWriter.println(SmoldynVCellMapper.SmoldynKeyword.low_wall + " 2 " + lowWall.getZ() + " " + (compartSubDomain0.getBoundaryConditionZm().isNEUMANN() ? SmoldynVCellMapper.SmoldynKeyword.r : SmoldynVCellMapper.SmoldynKeyword.a));
                    printWriter.println(SmoldynVCellMapper.SmoldynKeyword.high_wall + " 2 " + highWall.getZ() + " " + (compartSubDomain0.getBoundaryConditionZp().isNEUMANN() ? SmoldynVCellMapper.SmoldynKeyword.r : SmoldynVCellMapper.SmoldynKeyword.a));
                }
            }
        }
        printWriter.println();
    } else {
        // x
        printWriter.println(SmoldynVCellMapper.SmoldynKeyword.boundaries + " 0 " + lowWall.getX() + " " + highWall.getX());
        if (dimension > 1) {
            // y
            printWriter.println(SmoldynVCellMapper.SmoldynKeyword.boundaries + " 1 " + lowWall.getY() + " " + highWall.getY());
            if (dimension > 2) {
                // z
                printWriter.println(SmoldynVCellMapper.SmoldynKeyword.boundaries + " 2 " + lowWall.getZ() + " " + highWall.getZ());
            }
        }
        printWriter.println();
        // bounding walls as surfaces
        // have to find boundary condition type
        ISize sampleSize = simulation.getMeshSpecification().getSamplingSize();
        int numX = sampleSize.getX();
        int numY = dimension < 2 ? 1 : sampleSize.getY();
        int numZ = dimension < 3 ? 1 : sampleSize.getZ();
        if (dimension > 2) {
            int[] k_wall = new int[] { 0, numZ - 1 };
            for (int k = 0; k < k_wall.length; k++) {
                for (int j = 0; j < numY; j++) {
                    for (int i = 0; i < numX; i++) {
                        int volIndex = k_wall[k] * numX * numY + j * numX + i;
                        for (SubVolume sv : subVolumes) {
                            // gather all the points in all the regions
                            GeometricRegion[] geometricRegions = geometrySurfaceDescription.getGeometricRegions(sv);
                            RegionInfo[] regionInfos = geometrySurfaceDescription.getRegionImage().getRegionInfos();
                            for (GeometricRegion gr : geometricRegions) {
                                VolumeGeometricRegion vgr = (VolumeGeometricRegion) gr;
                                for (RegionInfo ri : regionInfos) {
                                    if (ri.getRegionIndex() == vgr.getRegionID() && ri.isIndexInRegion(volIndex)) {
                                        boundaryZSubVolumes.add(sv);
                                    }
                                }
                            }
                        }
                    }
                }
            }
        }
        if (dimension > 1) {
            int[] j_wall = new int[] { 0, numY - 1 };
            for (int k = 0; k < numZ; k++) {
                for (int j = 0; j < j_wall.length; j++) {
                    for (int i = 0; i < numX; i++) {
                        int volIndex = k * numX * numY + j_wall[j] * numX + i;
                        for (SubVolume sv : subVolumes) {
                            // gather all the points in all the regions
                            GeometricRegion[] geometricRegions = geometrySurfaceDescription.getGeometricRegions(sv);
                            RegionInfo[] regionInfos = geometrySurfaceDescription.getRegionImage().getRegionInfos();
                            for (GeometricRegion gr : geometricRegions) {
                                VolumeGeometricRegion vgr = (VolumeGeometricRegion) gr;
                                for (RegionInfo ri : regionInfos) {
                                    if (ri.getRegionIndex() == vgr.getRegionID() && ri.isIndexInRegion(volIndex)) {
                                        boundaryYSubVolumes.add(sv);
                                    }
                                }
                            }
                        }
                    }
                }
            }
        }
        int[] i_wall = new int[] { 0, numX - 1 };
        for (int k = 0; k < numZ; k++) {
            for (int j = 0; j < numY; j++) {
                for (int i = 0; i < i_wall.length; i++) {
                    int volIndex = k * numX * numY + j * numX + i_wall[i];
                    for (SubVolume sv : subVolumes) {
                        // gather all the points in all the regions
                        GeometricRegion[] geometricRegions = geometrySurfaceDescription.getGeometricRegions(sv);
                        RegionInfo[] regionInfos = geometrySurfaceDescription.getRegionImage().getRegionInfos();
                        for (GeometricRegion gr : geometricRegions) {
                            VolumeGeometricRegion vgr = (VolumeGeometricRegion) gr;
                            for (RegionInfo ri : regionInfos) {
                                if (ri.getRegionIndex() == vgr.getRegionID() && ri.isIndexInRegion(volIndex)) {
                                    boundaryXSubVolumes.add(sv);
                                }
                            }
                        }
                    }
                }
            }
        }
        Set<SubVolume> boundarySubVolumes = new HashSet<SubVolume>();
        boundarySubVolumes.addAll(boundaryXSubVolumes);
        boundarySubVolumes.addAll(boundaryYSubVolumes);
        boundarySubVolumes.addAll(boundaryZSubVolumes);
        BoundaryConditionType[] computedBct = new BoundaryConditionType[dimension * 2];
        String[] smoldynBct = new String[dimension * 2];
        String[] wallNames = new String[] { "Xm", "Xp", "Ym", "Yp", "Zm", "Zp" };
        if (boundarySubVolumes.size() >= 1) {
            for (SubVolume sv : boundarySubVolumes) {
                CompartmentSubDomain csd = (CompartmentSubDomain) mathDesc.getSubDomain(sv.getName());
                BoundaryConditionType[] bct = new BoundaryConditionType[] { csd.getBoundaryConditionXm(), csd.getBoundaryConditionXp(), csd.getBoundaryConditionYm(), csd.getBoundaryConditionYp(), csd.getBoundaryConditionZm(), csd.getBoundaryConditionZp() };
                if (computedBct[0] == null) {
                    System.arraycopy(bct, 0, computedBct, 0, dimension * 2);
                    for (int i = 0; i < dimension * 2; i++) {
                        if (computedBct[i].isPERIODIC()) {
                            throw new SolverException("Models with both surfaces and periodic boundary conditions are not supported yet.");
                        }
                        smoldynBct[i] = computedBct[i].isDIRICHLET() ? SmoldynVCellMapper.SmoldynKeyword.absorb.name() : SmoldynVCellMapper.SmoldynKeyword.reflect.name();
                    }
                } else {
                    for (int i = 0; i < dimension * 2; i++) {
                        if (!computedBct[i].compareEqual(bct[i])) {
                            throw new SolverException(wallNames[i] + " wall has different boundary conditions");
                        }
                    }
                }
            }
        }
        printWriter.println("# bounding wall surface");
        // X walls
        printWriter.println(SmoldynVCellMapper.SmoldynKeyword.start_surface + " " + VCellSmoldynKeyword.bounding_wall_surface_X);
        printWriter.println(SmoldynVCellMapper.SmoldynKeyword.action + " " + SmoldynVCellMapper.SmoldynKeyword.all + "(" + SmoldynVCellMapper.SmoldynKeyword.up + ") " + SmoldynVCellMapper.SmoldynKeyword.both + " " + SmoldynVCellMapper.SmoldynKeyword.reflect);
        printWriter.println(SmoldynVCellMapper.SmoldynKeyword.action + " " + SmoldynVCellMapper.SmoldynKeyword.all + " " + SmoldynVCellMapper.SmoldynKeyword.front + " " + smoldynBct[0]);
        printWriter.println(SmoldynVCellMapper.SmoldynKeyword.action + " " + SmoldynVCellMapper.SmoldynKeyword.all + " " + SmoldynVCellMapper.SmoldynKeyword.back + " " + smoldynBct[1]);
        printWriter.println(SmoldynVCellMapper.SmoldynKeyword.color + " " + SmoldynVCellMapper.SmoldynKeyword.both + " 1 1 1");
        printWriter.println(SmoldynVCellMapper.SmoldynKeyword.polygon + " " + SmoldynVCellMapper.SmoldynKeyword.both + " " + SmoldynVCellMapper.SmoldynKeyword.edge);
        printWriter.println(SmoldynVCellMapper.SmoldynKeyword.max_panels + " " + SmoldynVCellMapper.SmoldynKeyword.rect + " 2");
        // yz walls
        switch(dimension) {
            case 1:
                printWriter.println(SmoldynVCellMapper.SmoldynKeyword.panel + " " + SmoldynVCellMapper.SmoldynKeyword.rect + " +0 " + lowWall.getX());
                printWriter.println(SmoldynVCellMapper.SmoldynKeyword.panel + " " + SmoldynVCellMapper.SmoldynKeyword.rect + " -0 " + highWall.getX());
                break;
            case 2:
                printWriter.println(SmoldynVCellMapper.SmoldynKeyword.panel + " " + SmoldynVCellMapper.SmoldynKeyword.rect + " +0 " + lowWall.getX() + " " + lowWall.getY() + " " + extent.getY());
                printWriter.println(SmoldynVCellMapper.SmoldynKeyword.panel + " " + SmoldynVCellMapper.SmoldynKeyword.rect + " -0 " + highWall.getX() + " " + lowWall.getY() + " " + extent.getY());
                break;
            case 3:
                printWriter.println(SmoldynVCellMapper.SmoldynKeyword.panel + " " + SmoldynVCellMapper.SmoldynKeyword.rect + " +0 " + lowWall.getX() + " " + lowWall.getY() + " " + lowWall.getZ() + " " + extent.getY() + " " + extent.getZ());
                printWriter.println(SmoldynVCellMapper.SmoldynKeyword.panel + " " + SmoldynVCellMapper.SmoldynKeyword.rect + " -0 " + highWall.getX() + " " + lowWall.getY() + " " + lowWall.getZ() + " " + extent.getY() + " " + extent.getZ());
                break;
        }
        printWriter.println(SmoldynVCellMapper.SmoldynKeyword.end_surface);
        printWriter.println();
        if (dimension > 1) {
            // Y walls
            printWriter.println(SmoldynVCellMapper.SmoldynKeyword.start_surface + " " + VCellSmoldynKeyword.bounding_wall_surface_Y);
            printWriter.println(SmoldynVCellMapper.SmoldynKeyword.action + " " + SmoldynVCellMapper.SmoldynKeyword.all + "(" + SmoldynVCellMapper.SmoldynKeyword.up + ") " + SmoldynVCellMapper.SmoldynKeyword.both + " " + SmoldynVCellMapper.SmoldynKeyword.reflect);
            printWriter.println(SmoldynVCellMapper.SmoldynKeyword.action + " " + SmoldynVCellMapper.SmoldynKeyword.all + " " + SmoldynVCellMapper.SmoldynKeyword.front + " " + smoldynBct[2]);
            printWriter.println(SmoldynVCellMapper.SmoldynKeyword.action + " " + SmoldynVCellMapper.SmoldynKeyword.all + " " + SmoldynVCellMapper.SmoldynKeyword.back + " " + smoldynBct[3]);
            printWriter.println(SmoldynVCellMapper.SmoldynKeyword.color + " " + SmoldynVCellMapper.SmoldynKeyword.both + " 1 1 1");
            printWriter.println(SmoldynVCellMapper.SmoldynKeyword.polygon + " " + SmoldynVCellMapper.SmoldynKeyword.both + " " + SmoldynVCellMapper.SmoldynKeyword.edge);
            printWriter.println(SmoldynVCellMapper.SmoldynKeyword.max_panels + " " + SmoldynVCellMapper.SmoldynKeyword.rect + " 2");
            // xz walls
            switch(dimension) {
                case 2:
                    printWriter.println(SmoldynVCellMapper.SmoldynKeyword.panel + " " + SmoldynVCellMapper.SmoldynKeyword.rect + " +1 " + lowWall.getX() + " " + lowWall.getY() + " " + extent.getX());
                    printWriter.println(SmoldynVCellMapper.SmoldynKeyword.panel + " " + SmoldynVCellMapper.SmoldynKeyword.rect + " -1 " + lowWall.getX() + " " + highWall.getY() + " " + extent.getX());
                    break;
                case 3:
                    printWriter.println(SmoldynVCellMapper.SmoldynKeyword.panel + " " + SmoldynVCellMapper.SmoldynKeyword.rect + " +1 " + lowWall.getX() + " " + lowWall.getY() + " " + lowWall.getZ() + " " + extent.getX() + " " + extent.getZ());
                    printWriter.println(SmoldynVCellMapper.SmoldynKeyword.panel + " " + SmoldynVCellMapper.SmoldynKeyword.rect + " -1 " + lowWall.getX() + " " + highWall.getY() + " " + lowWall.getZ() + " " + extent.getX() + " " + extent.getZ());
                    break;
            }
            printWriter.println(SmoldynVCellMapper.SmoldynKeyword.end_surface);
            printWriter.println();
            if (dimension > 2) {
                // Z walls
                printWriter.println(SmoldynVCellMapper.SmoldynKeyword.start_surface + " " + VCellSmoldynKeyword.bounding_wall_surface_Z);
                printWriter.println(SmoldynVCellMapper.SmoldynKeyword.action + " " + SmoldynVCellMapper.SmoldynKeyword.all + "(" + SmoldynVCellMapper.SmoldynKeyword.up + ") " + SmoldynVCellMapper.SmoldynKeyword.both + " " + SmoldynVCellMapper.SmoldynKeyword.reflect);
                printWriter.println(SmoldynVCellMapper.SmoldynKeyword.action + " " + SmoldynVCellMapper.SmoldynKeyword.all + " " + SmoldynVCellMapper.SmoldynKeyword.front + " " + smoldynBct[4]);
                printWriter.println(SmoldynVCellMapper.SmoldynKeyword.action + " " + SmoldynVCellMapper.SmoldynKeyword.all + " " + SmoldynVCellMapper.SmoldynKeyword.back + " " + smoldynBct[5]);
                printWriter.println(SmoldynVCellMapper.SmoldynKeyword.color + " " + SmoldynVCellMapper.SmoldynKeyword.both + " 1 1 1");
                printWriter.println(SmoldynVCellMapper.SmoldynKeyword.polygon + " " + SmoldynVCellMapper.SmoldynKeyword.both + " " + SmoldynVCellMapper.SmoldynKeyword.edge);
                printWriter.println(SmoldynVCellMapper.SmoldynKeyword.max_panels + " " + SmoldynVCellMapper.SmoldynKeyword.rect + " 2");
                // xy walls
                printWriter.println(SmoldynVCellMapper.SmoldynKeyword.panel + " " + SmoldynVCellMapper.SmoldynKeyword.rect + " +2 " + lowWall.getX() + " " + lowWall.getY() + " " + lowWall.getZ() + " " + extent.getX() + " " + extent.getY());
                printWriter.println(SmoldynVCellMapper.SmoldynKeyword.panel + " " + SmoldynVCellMapper.SmoldynKeyword.rect + " -2 " + lowWall.getX() + " " + lowWall.getY() + " " + highWall.getZ() + " " + extent.getX() + " " + extent.getY());
                printWriter.println(SmoldynVCellMapper.SmoldynKeyword.end_surface);
                printWriter.println();
            }
        }
    }
}

Example 45 with CompartmentSubDomain

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

the class SubdomainInfo method write.

public static void write(File file, MathDescription mathDesc) throws IOException, MathException {
    PrintWriter pw = null;
    try {
        pw = new PrintWriter(new FileWriter(file));
        pw.println("# " + VCML.CompartmentSubDomain + " name, handle");
        pw.println("# " + VCML.MembraneSubDomain + " name, inside compartment name, handle, outside compartment name, handle");
        Enumeration<SubDomain> subdomains = mathDesc.getSubDomains();
        while (subdomains.hasMoreElements()) {
            SubDomain sd = subdomains.nextElement();
            if (sd instanceof CompartmentSubDomain) {
                CompartmentSubDomain csd = (CompartmentSubDomain) sd;
                pw.println(VCML.CompartmentSubDomain + ", " + csd.getName() + ", " + mathDesc.getHandle(csd));
            } else if (sd instanceof MembraneSubDomain) {
                MembraneSubDomain msd = (MembraneSubDomain) sd;
                CompartmentSubDomain insideCompartment = msd.getInsideCompartment();
                CompartmentSubDomain outsideCompartment = msd.getOutsideCompartment();
                pw.println(VCML.MembraneSubDomain + ", " + msd.getName() + ", " + insideCompartment.getName() + ", " + mathDesc.getHandle(insideCompartment) + ", " + outsideCompartment.getName() + ", " + mathDesc.getHandle(outsideCompartment));
            }
        }
        pw.close();
    } finally {
        if (pw != null) {
            pw.close();
        }
    }
}