Examples with SimulationSymbolTable cbit.vcell.solver.SimulationSymbolTable used on opensource projects

Example 1 with SimulationSymbolTable

use of cbit.vcell.solver.SimulationSymbolTable in project vcell by virtualcell.

the class SimulationWorkspace method checkSimulationParameters.

/**
 * Insert the method's description here.
 * Creation date: (5/11/2004 2:57:10 PM)
 * @return boolean
 * @param simulation cbit.vcell.solver.Simulation
 */
private static boolean checkSimulationParameters(Simulation simulation, Component parent) {
    SimulationSymbolTable simSymbolTable = new SimulationSymbolTable(simulation, 0);
    String errorMessage = null;
    long maxTimepoints = Simulation.MAX_LIMIT_NON_SPATIAL_TIMEPOINTS;
    long warningTimepoints = Simulation.WARNING_NON_SPATIAL_TIMEPOINTS;
    boolean bSpatial = simulation.isSpatial();
    if (bSpatial) {
        maxTimepoints = Simulation.MAX_LIMIT_SPATIAL_TIMEPOINTS;
        warningTimepoints = Simulation.WARNING_SPATIAL_TIMEPOINTS;
    }
    long maxSizeBytes = megabytesToBytes(Simulation.MAX_LIMIT_0DE_MEGABYTES);
    long warningSizeBytes = megabytesToBytes(Simulation.WARNING_0DE_MEGABYTES);
    if (bSpatial) {
        maxSizeBytes = megabytesToBytes(Simulation.MAX_LIMIT_PDE_MEGABYTES);
        warningSizeBytes = megabytesToBytes(Simulation.WARNING_PDE_MEGABYTES);
    } else if (simulation.getMathDescription().isNonSpatialStoch()) {
        maxSizeBytes = megabytesToBytes(Simulation.MAX_LIMIT_STOCH_MEGABYTES);
        warningSizeBytes = megabytesToBytes(Simulation.WARNING_STOCH_MEGABYTES);
    }
    long expectedNumTimePoints = getExpectedNumTimePoints(simulation);
    long expectedSizeBytes = getExpectedSizeBytes(simSymbolTable);
    // 
    // check for error conditions (hard limits on resources) ... Note: each user should have it's own limits (and quotas).
    // 
    SolverTaskDescription solverTaskDescription = simulation.getSolverTaskDescription();
    SolverDescription solverDescription = solverTaskDescription.getSolverDescription();
    if (expectedNumTimePoints > maxTimepoints) {
        errorMessage = "Errors in Simulation: '" + simulation.getName() + "'!\n" + "The simulation has too many timepoints (" + expectedNumTimePoints + ") to be saved, which has exceeded our limit.\n\n" + "maximum saving timepoints limits are:\n" + "     " + Simulation.MAX_LIMIT_NON_SPATIAL_TIMEPOINTS + " for compartmental simulations\n" + "     " + Simulation.MAX_LIMIT_SPATIAL_TIMEPOINTS + " for spatial simulations\n" + "suggested saving timepoints limits are:\n" + "     " + Simulation.WARNING_NON_SPATIAL_TIMEPOINTS + " for compartmental simulations\n" + "     " + Simulation.WARNING_SPATIAL_TIMEPOINTS + " for spatial simulations\n" + "Try saving fewer timepoints\n" + "If you need to exceed the quota, please contact us";
        // not used for multiple stochastic run
        if (solverTaskDescription.getStochOpt() != null && solverTaskDescription.getStochOpt().getNumOfTrials() > 1) {
            errorMessage = null;
        }
    } else if (expectedSizeBytes > maxSizeBytes) {
        errorMessage = "Errors in Simulation: '" + simulation.getName() + "'!\n" + "The simulation's result dataset (" + CodeUtil.humanBytePrint(expectedSizeBytes) + ") is too large, which has exceeded our limit.\n\n" + "maximum size limits are:\n" + "     " + Simulation.MAX_LIMIT_0DE_MEGABYTES + " MB for compartmental ODE simulations\n" + "     " + Simulation.MAX_LIMIT_PDE_MEGABYTES + " MB for spatial simulations\n" + "     " + Simulation.MAX_LIMIT_STOCH_MEGABYTES + " MB for compartmental stochastic simulations\n" + "suggested size limits are:\n" + "     " + Simulation.WARNING_0DE_MEGABYTES + " MB for compartmental ODE simulations\n" + "     " + Simulation.WARNING_PDE_MEGABYTES + " MB for spatial simulations\n" + "     " + Simulation.WARNING_STOCH_MEGABYTES + " MB for compartmental stochastic simulations\n" + "Try saving fewer timepoints or using a smaller mesh (if spatial)\n" + "If you need to exceed the quota, please contact us";
        // not used for multiple stochastic run
        if (solverTaskDescription.getStochOpt() != null && solverTaskDescription.getStochOpt().getNumOfTrials() > 1) {
            errorMessage = null;
        }
    } else if (simulation.getScanCount() > Simulation.MAX_LIMIT_SCAN_JOBS) {
        errorMessage = "Errors in Simulation: '" + simulation.getName() + "'!\n" + "The simulation generates too many simulations (" + simulation.getScanCount() + ") required for parameter scan, which has exceeded our limit.\n\n" + "maximum number of parameter sets is: " + Simulation.MAX_LIMIT_SCAN_JOBS + " \n" + "suggested limit for number of parameter sets is: " + Simulation.WARNING_SCAN_JOBS + " \n" + "Try choosing fewer parameters or reducing the size of scan for each parameter.";
        // not used for multiple stochastic run
        if (simulation.getMathDescription().isNonSpatialStoch() && solverTaskDescription.getStochOpt() != null && solverTaskDescription.getStochOpt().getNumOfTrials() > 1) {
            errorMessage = null;
        }
    } else if (solverDescription.equals(SolverDescription.SundialsPDE)) {
        if (solverTaskDescription.getOutputTimeSpec().isDefault()) {
            DefaultOutputTimeSpec dot = (DefaultOutputTimeSpec) solverTaskDescription.getOutputTimeSpec();
            int maxNumberOfSteps = dot.getKeepEvery() * dot.getKeepAtMost();
            double maximumTimeStep = solverTaskDescription.getTimeStep().getMaximumTimeStep();
            double maxSimTime = maxNumberOfSteps * maximumTimeStep;
            double endingTime = solverTaskDescription.getTimeBounds().getEndingTime();
            if (maxSimTime < endingTime) {
                errorMessage = "Errors in Simulation: '" + simulation.getName() + "'!\n" + "The maximum possible simulation time (keepEvery * maxTimestep * keepAtMost = " + maxSimTime + ") is less than simulation end time (" + endingTime + ").\n\n" + "You have chosen a variable time step solver and specified a maximum number of time steps of " + maxNumberOfSteps + " (keepEvery*keepAtMost).  " + "Actual time steps are often small, but even if all steps were at the maximum time step of " + maximumTimeStep + ", the simulation end time of " + endingTime + " would not be reached. \n\n" + "Either adjust the parameters or choose the \"Output Interval\" option.";
            }
        }
    } else if (simulation.getMathDescription().isNonSpatialStoch() && !(solverDescription.isNonSpatialStochasticSolver())) {
        // to guarantee stochastic model uses stochastic methods and deterministic model uses ODE/PDE methods.
        errorMessage = "Errors in Simulation: '" + simulation.getName() + "'!\n" + "Stochastic simulation(s) must use stochastic solver(s).\n" + solverDescription.getDisplayLabel() + " is not a stochastic solver!";
    } else if (!simulation.getMathDescription().isNonSpatialStoch() && (solverDescription.isNonSpatialStochasticSolver())) {
        errorMessage = "Errors in Simulation: '" + simulation.getName() + "'!\n" + "ODE/PDE simulation(s) must use ODE/PDE solver(s).\n" + solverDescription.getDisplayLabel() + " is not a ODE/PDE solver!";
    } else if (simulation.getSolverTaskDescription().getSolverDescription().isChomboSolver()) {
        MeshSpecification meshSpecification = simulation.getMeshSpecification();
        boolean bCellCentered = simulation.hasCellCenteredMesh();
        if (meshSpecification != null && !meshSpecification.isAspectRatioOK(1e-4, bCellCentered)) {
            errorMessage = "Non uniform spatial step is detected. This will affect the accuracy of the solution.\n\n" + "\u0394x=" + meshSpecification.getDx(bCellCentered) + "\n" + "\u0394y=" + meshSpecification.getDy(bCellCentered) + (meshSpecification.getGeometry().getDimension() < 3 ? "" : "\n\u0394z=" + meshSpecification.getDz(bCellCentered));
        }
    } else {
        errorMessage = null;
    }
    if (errorMessage != null) {
        DialogUtils.showErrorDialog(parent, errorMessage);
        return false;
    } else if (simulation.getSolverTaskDescription().getSolverDescription().isChomboSolver()) {
        Geometry geometry = simulation.getMathDescription().getGeometry();
        ChomboMeshValidator meshValidator = new ChomboMeshValidator(geometry, simulation.getSolverTaskDescription().getChomboSolverSpec());
        ChomboMeshRecommendation chomboMeshRecommendation = meshValidator.computeMeshSpecs();
        boolean bValid = chomboMeshRecommendation.validate();
        if (!bValid) {
            String option = DialogUtils.showWarningDialog(parent, "Error", chomboMeshRecommendation.getErrorMessage(), chomboMeshRecommendation.getDialogOptions(), ChomboMeshRecommendation.optionClose);
            if (ChomboMeshRecommendation.optionSuggestions.equals(option)) {
                DialogUtils.showInfoDialog(parent, ChomboMeshRecommendation.optionSuggestions, chomboMeshRecommendation.getMeshSuggestions());
            }
        }
        return bValid;
    } else {
        String warningMessage = null;
        // don't check warning message for stochastic multiple trials, let it run.
        if (simulation.getMathDescription().isNonSpatialStoch() && simulation.getSolverTaskDescription().getStochOpt() != null && simulation.getSolverTaskDescription().getStochOpt().getNumOfTrials() > 1) {
            return true;
        }
        // 
        if (expectedNumTimePoints > warningTimepoints) {
            warningMessage = "Warnings from Simulation: '" + simulation.getName() + "'!\n" + "The simulation has large number of saving timepoints (" + expectedNumTimePoints + "), suggested saving timepoints limits are:\n" + "     " + Simulation.WARNING_NON_SPATIAL_TIMEPOINTS + " for compartmental simulations\n" + "     " + Simulation.WARNING_SPATIAL_TIMEPOINTS + " for spatial simulations\n" + "Try saving fewer timepoints";
        } else if (expectedSizeBytes > warningSizeBytes) {
            warningMessage = "Warnings from Simulation: '" + simulation.getName() + "'!\n" + "The simulation has large result dataset (" + (expectedSizeBytes / 1000000L) + "MB), suggested size limits are:\n" + "     " + Simulation.WARNING_0DE_MEGABYTES + " MB for compartmental ODE simulations\n" + "     " + Simulation.WARNING_PDE_MEGABYTES + " MB for spatial simulations\n" + "     " + Simulation.WARNING_STOCH_MEGABYTES + " MB for compartmental stochastic simulations\n" + "Try saving fewer timepoints or using a coarser mesh if spatial.";
        } else if (simulation.getScanCount() > Simulation.WARNING_SCAN_JOBS) {
            warningMessage = "Warnings from Simulation: '" + simulation.getName() + "'!\n" + "The simulation generates a large number of simulations (" + simulation.getScanCount() + ") required for parameter scan.\n" + "maximum number of parameter sets is: " + Simulation.MAX_LIMIT_SCAN_JOBS + " \n" + "suggested limit for the number of parameter sets is: " + Simulation.WARNING_SCAN_JOBS + " \n" + "Try choosing fewer parameters or reducing the size of scan for each parameter.";
        }
        if (solverDescription.equals(SolverDescription.SundialsPDE)) {
            if (solverTaskDescription.getErrorTolerance().getRelativeErrorTolerance() > 1e-4) {
                String msg = "Warnings from Simulation: '" + simulation.getName() + "'!\n" + "Warning: it is not reccomended to use a relative tolerance that is greater than \n1e-4 for " + solverDescription.getDisplayLabel() + ".";
                warningMessage = warningMessage == null ? msg : warningMessage + "\n\n" + msg;
            }
        } else if (solverDescription.isSemiImplicitPdeSolver()) {
            if (solverTaskDescription.getErrorTolerance().getRelativeErrorTolerance() > 1e-8) {
                String msg = "Warnings from Simulation: '" + simulation.getName() + "'!\n" + "Warning: it is not reccomended to use a relative tolerance that is greater than \n1e-8 for " + solverDescription.getDisplayLabel() + ".";
                warningMessage = warningMessage == null ? msg : warningMessage + "\n\n" + msg;
            }
        }
        MeshSpecification meshSpecification = simulation.getMeshSpecification();
        boolean bCellCentered = simulation.hasCellCenteredMesh();
        if (meshSpecification != null && !meshSpecification.isAspectRatioOK(bCellCentered)) {
            warningMessage = (warningMessage == null ? "" : warningMessage + "\n\n") + "Non uniform spatial step is detected. This might affect the accuracy of the solution.\n\n" + "\u0394x=" + meshSpecification.getDx(bCellCentered) + "\n" + "\u0394y=" + meshSpecification.getDy(bCellCentered) + (meshSpecification.getGeometry().getDimension() < 3 ? "" : "\n\u0394z=" + meshSpecification.getDz(bCellCentered));
        }
        if (warningMessage != null) {
            String result = DialogUtils.showWarningDialog(parent, warningMessage + "\n\nDo you want to continue anyway?", new String[] { UserMessage.OPTION_OK, UserMessage.OPTION_CANCEL }, UserMessage.OPTION_OK);
            return (result != null && result.equals(UserMessage.OPTION_OK));
        } else {
            return true;
        }
    }
}

Example 2 with SimulationSymbolTable

use of cbit.vcell.solver.SimulationSymbolTable in project vcell by virtualcell.

the class SimulationWorkspace method checkSimulationParameters.

/**
 * Insert the method's description here.
 * Creation date: (5/11/2004 2:57:10 PM)
 * @return boolean
 * @param simulation cbit.vcell.solver.Simulation
 */
private static boolean checkSimulationParameters(Simulation simulation, Component parent, boolean bCheckLimits) {
    SimulationSymbolTable simSymbolTable = new SimulationSymbolTable(simulation, 0);
    String errorMessage = null;
    long maxTimepoints = Simulation.MAX_LIMIT_NON_SPATIAL_TIMEPOINTS;
    long warningTimepoints = Simulation.WARNING_NON_SPATIAL_TIMEPOINTS;
    boolean bSpatial = simulation.isSpatial();
    if (bSpatial) {
        maxTimepoints = Simulation.MAX_LIMIT_SPATIAL_TIMEPOINTS;
        warningTimepoints = Simulation.WARNING_SPATIAL_TIMEPOINTS;
    }
    long maxSizeBytes = megabytesToBytes(Simulation.MAX_LIMIT_0DE_MEGABYTES);
    long warningSizeBytes = megabytesToBytes(Simulation.WARNING_0DE_MEGABYTES);
    if (bSpatial) {
        maxSizeBytes = megabytesToBytes(Simulation.MAX_LIMIT_PDE_MEGABYTES);
        warningSizeBytes = megabytesToBytes(Simulation.WARNING_PDE_MEGABYTES);
    } else if (simulation.getMathDescription().isNonSpatialStoch()) {
        maxSizeBytes = megabytesToBytes(Simulation.MAX_LIMIT_STOCH_MEGABYTES);
        warningSizeBytes = megabytesToBytes(Simulation.WARNING_STOCH_MEGABYTES);
    }
    long expectedNumTimePoints = getExpectedNumTimePoints(simulation);
    long expectedSizeBytes = getExpectedSizeBytes(simSymbolTable);
    // 
    // check for error conditions (hard limits on resources) ... Note: each user should have it's own limits (and quotas).
    // 
    SolverTaskDescription solverTaskDescription = simulation.getSolverTaskDescription();
    SolverDescription solverDescription = solverTaskDescription.getSolverDescription();
    if (bCheckLimits && expectedNumTimePoints > maxTimepoints) {
        errorMessage = "Errors in Simulation: '" + simulation.getName() + "'!\n" + "The simulation has too many timepoints (" + expectedNumTimePoints + ") to be saved, which has exceeded our limit.\n\n" + "maximum saving timepoints limits are:\n" + "     " + Simulation.MAX_LIMIT_NON_SPATIAL_TIMEPOINTS + " for compartmental simulations\n" + "     " + Simulation.MAX_LIMIT_SPATIAL_TIMEPOINTS + " for spatial simulations\n" + "suggested saving timepoints limits are:\n" + "     " + Simulation.WARNING_NON_SPATIAL_TIMEPOINTS + " for compartmental simulations\n" + "     " + Simulation.WARNING_SPATIAL_TIMEPOINTS + " for spatial simulations\n" + "Try saving fewer timepoints\n" + "If you need to exceed the quota, please contact us";
        // not used for multiple stochastic run
        if (solverTaskDescription.getStochOpt() != null && solverTaskDescription.getStochOpt().getNumOfTrials() > 1) {
            errorMessage = null;
        }
    } else if (bCheckLimits && expectedSizeBytes > maxSizeBytes) {
        errorMessage = "Errors in Simulation: '" + simulation.getName() + "'!\n" + "The simulation's result dataset (" + CodeUtil.humanBytePrint(expectedSizeBytes) + ") is too large, which has exceeded our limit.\n\n" + "maximum size limits are:\n" + "     " + Simulation.MAX_LIMIT_0DE_MEGABYTES + " MB for compartmental ODE simulations\n" + "     " + Simulation.MAX_LIMIT_PDE_MEGABYTES + " MB for spatial simulations\n" + "     " + Simulation.MAX_LIMIT_STOCH_MEGABYTES + " MB for compartmental stochastic simulations\n" + "suggested size limits are:\n" + "     " + Simulation.WARNING_0DE_MEGABYTES + " MB for compartmental ODE simulations\n" + "     " + Simulation.WARNING_PDE_MEGABYTES + " MB for spatial simulations\n" + "     " + Simulation.WARNING_STOCH_MEGABYTES + " MB for compartmental stochastic simulations\n" + "Try saving fewer timepoints or using a smaller mesh (if spatial)\n" + "If you need to exceed the quota, please contact us";
        // not used for multiple stochastic run
        if (solverTaskDescription.getStochOpt() != null && solverTaskDescription.getStochOpt().getNumOfTrials() > 1) {
            errorMessage = null;
        }
    } else if (bCheckLimits && simulation.getScanCount() > Simulation.MAX_LIMIT_SCAN_JOBS) {
        errorMessage = "Errors in Simulation: '" + simulation.getName() + "'!\n" + "The simulation generates too many simulations (" + simulation.getScanCount() + ") required for parameter scan, which has exceeded our limit.\n\n" + "maximum number of parameter sets is: " + Simulation.MAX_LIMIT_SCAN_JOBS + " \n" + "suggested limit for number of parameter sets is: " + Simulation.WARNING_SCAN_JOBS + " \n" + "Try choosing fewer parameters or reducing the size of scan for each parameter.";
        // not used for multiple stochastic run
        if (simulation.getMathDescription().isNonSpatialStoch() && solverTaskDescription.getStochOpt() != null && solverTaskDescription.getStochOpt().getNumOfTrials() > 1) {
            errorMessage = null;
        }
    } else if (solverDescription.equals(SolverDescription.SundialsPDE)) {
        if (solverTaskDescription.getOutputTimeSpec().isDefault()) {
            DefaultOutputTimeSpec dot = (DefaultOutputTimeSpec) solverTaskDescription.getOutputTimeSpec();
            int maxNumberOfSteps = dot.getKeepEvery() * dot.getKeepAtMost();
            double maximumTimeStep = solverTaskDescription.getTimeStep().getMaximumTimeStep();
            double maxSimTime = maxNumberOfSteps * maximumTimeStep;
            double endingTime = solverTaskDescription.getTimeBounds().getEndingTime();
            if (maxSimTime < endingTime) {
                errorMessage = "Errors in Simulation: '" + simulation.getName() + "'!\n" + "The maximum possible simulation time (keepEvery * maxTimestep * keepAtMost = " + maxSimTime + ") is less than simulation end time (" + endingTime + ").\n\n" + "You have chosen a variable time step solver and specified a maximum number of time steps of " + maxNumberOfSteps + " (keepEvery*keepAtMost).  " + "Actual time steps are often small, but even if all steps were at the maximum time step of " + maximumTimeStep + ", the simulation end time of " + endingTime + " would not be reached. \n\n" + "Either adjust the parameters or choose the \"Output Interval\" option.";
            }
        }
    } else if (simulation.getMathDescription().isNonSpatialStoch() && !(solverDescription.isNonSpatialStochasticSolver())) {
        // to guarantee stochastic model uses stochastic methods and deterministic model uses ODE/PDE methods.
        errorMessage = "Errors in Simulation: '" + simulation.getName() + "'!\n" + "Stochastic simulation(s) must use stochastic solver(s).\n" + solverDescription.getDisplayLabel() + " is not a stochastic solver!";
    } else if (!simulation.getMathDescription().isNonSpatialStoch() && (solverDescription.isNonSpatialStochasticSolver())) {
        errorMessage = "Errors in Simulation: '" + simulation.getName() + "'!\n" + "ODE/PDE simulation(s) must use ODE/PDE solver(s).\n" + solverDescription.getDisplayLabel() + " is not a ODE/PDE solver!";
    } else if (simulation.getSolverTaskDescription().getSolverDescription().isChomboSolver()) {
        MeshSpecification meshSpecification = simulation.getMeshSpecification();
        boolean bCellCentered = simulation.hasCellCenteredMesh();
        if (meshSpecification != null && !meshSpecification.isAspectRatioOK(1e-4, bCellCentered)) {
            errorMessage = "Non uniform spatial step is detected. This will affect the accuracy of the solution.\n\n" + "\u0394x=" + meshSpecification.getDx(bCellCentered) + "\n" + "\u0394y=" + meshSpecification.getDy(bCellCentered) + (meshSpecification.getGeometry().getDimension() < 3 ? "" : "\n\u0394z=" + meshSpecification.getDz(bCellCentered));
        }
    } else {
        errorMessage = null;
    }
    if (errorMessage != null) {
        DialogUtils.showErrorDialog(parent, errorMessage);
        return false;
    } else if (simulation.getSolverTaskDescription().getSolverDescription().isChomboSolver()) {
        Geometry geometry = simulation.getMathDescription().getGeometry();
        ChomboMeshValidator meshValidator = new ChomboMeshValidator(geometry, simulation.getSolverTaskDescription().getChomboSolverSpec());
        ChomboMeshRecommendation chomboMeshRecommendation = meshValidator.computeMeshSpecs();
        boolean bValid = chomboMeshRecommendation.validate();
        if (!bValid) {
            String option = DialogUtils.showWarningDialog(parent, "Error", chomboMeshRecommendation.getErrorMessage(), chomboMeshRecommendation.getDialogOptions(), ChomboMeshRecommendation.optionClose);
            if (ChomboMeshRecommendation.optionSuggestions.equals(option)) {
                DialogUtils.showInfoDialog(parent, ChomboMeshRecommendation.optionSuggestions, chomboMeshRecommendation.getMeshSuggestions());
            }
        }
        return bValid;
    } else {
        String warningMessage = null;
        // don't check warning message for stochastic multiple trials, let it run.
        if (simulation.getMathDescription().isNonSpatialStoch() && simulation.getSolverTaskDescription().getStochOpt() != null && simulation.getSolverTaskDescription().getStochOpt().getNumOfTrials() > 1) {
            return true;
        }
        // 
        if (expectedNumTimePoints > warningTimepoints) {
            warningMessage = "Warnings from Simulation: '" + simulation.getName() + "'!\n" + "The simulation has large number of saving timepoints (" + expectedNumTimePoints + "), suggested saving timepoints limits are:\n" + "     " + Simulation.WARNING_NON_SPATIAL_TIMEPOINTS + " for compartmental simulations\n" + "     " + Simulation.WARNING_SPATIAL_TIMEPOINTS + " for spatial simulations\n" + "Try saving fewer timepoints";
        } else if (expectedSizeBytes > warningSizeBytes) {
            warningMessage = "Warnings from Simulation: '" + simulation.getName() + "'!\n" + "The simulation has large result dataset (" + (expectedSizeBytes / 1000000L) + "MB), suggested size limits are:\n" + "     " + Simulation.WARNING_0DE_MEGABYTES + " MB for compartmental ODE simulations\n" + "     " + Simulation.WARNING_PDE_MEGABYTES + " MB for spatial simulations\n" + "     " + Simulation.WARNING_STOCH_MEGABYTES + " MB for compartmental stochastic simulations\n" + "Try saving fewer timepoints or using a coarser mesh if spatial.";
        } else if (simulation.getScanCount() > Simulation.WARNING_SCAN_JOBS) {
            warningMessage = "Warnings from Simulation: '" + simulation.getName() + "'!\n" + "The simulation generates a large number of simulations (" + simulation.getScanCount() + ") required for parameter scan.\n" + "maximum number of parameter sets is: " + Simulation.MAX_LIMIT_SCAN_JOBS + " \n" + "suggested limit for the number of parameter sets is: " + Simulation.WARNING_SCAN_JOBS + " \n" + "Try choosing fewer parameters or reducing the size of scan for each parameter.";
        }
        if (solverDescription.equals(SolverDescription.SundialsPDE)) {
            if (solverTaskDescription.getErrorTolerance().getRelativeErrorTolerance() > 1e-4) {
                String msg = "Warnings from Simulation: '" + simulation.getName() + "'!\n" + "Warning: it is not reccomended to use a relative tolerance that is greater than \n1e-4 for " + solverDescription.getDisplayLabel() + ".";
                warningMessage = warningMessage == null ? msg : warningMessage + "\n\n" + msg;
            }
        } else if (solverDescription.isSemiImplicitPdeSolver()) {
            if (solverTaskDescription.getErrorTolerance().getRelativeErrorTolerance() > 1e-8) {
                String msg = "Warnings from Simulation: '" + simulation.getName() + "'!\n" + "Warning: it is not reccomended to use a relative tolerance that is greater than \n1e-8 for " + solverDescription.getDisplayLabel() + ".";
                warningMessage = warningMessage == null ? msg : warningMessage + "\n\n" + msg;
            }
        }
        MeshSpecification meshSpecification = simulation.getMeshSpecification();
        boolean bCellCentered = simulation.hasCellCenteredMesh();
        if (meshSpecification != null && !meshSpecification.isAspectRatioOK(bCellCentered)) {
            warningMessage = (warningMessage == null ? "" : warningMessage + "\n\n") + "Non uniform spatial step is detected. This might affect the accuracy of the solution.\n\n" + "\u0394x=" + meshSpecification.getDx(bCellCentered) + "\n" + "\u0394y=" + meshSpecification.getDy(bCellCentered) + (meshSpecification.getGeometry().getDimension() < 3 ? "" : "\n\u0394z=" + meshSpecification.getDz(bCellCentered));
        }
        if (warningMessage != null) {
            String result = DialogUtils.showWarningDialog(parent, warningMessage + "\n\nDo you want to continue anyway?", new String[] { UserMessage.OPTION_OK, UserMessage.OPTION_CANCEL }, UserMessage.OPTION_OK);
            return (result != null && result.equals(UserMessage.OPTION_OK));
        } else {
            return true;
        }
    }
}

Example 3 with SimulationSymbolTable

use of cbit.vcell.solver.SimulationSymbolTable in project vcell by virtualcell.

the class MovingBoundaryFileWriter method flattenExpression.

private Expression flattenExpression(Expression ex, VariableDomain varDomain) throws ExpressionException, MathException {
    SimulationSymbolTable simSymbolTable = simTask.getSimulationJob().getSimulationSymbolTable();
    Variable normalX = new Variable("normalX", null) {

        public boolean compareEqual(Matchable object, boolean bIgnoreMissingDomains) {
            return false;
        }

        public String getVCML() throws MathException {
            return null;
        }
    };
    Variable normalY = new Variable("normalY", null) {

        public boolean compareEqual(Matchable object, boolean bIgnoreMissingDomains) {
            return false;
        }

        public String getVCML() throws MathException {
            return null;
        }
    };
    SymbolTable augmentedSymbolTable = new SymbolTable() {

        @Override
        public SymbolTableEntry getEntry(String identifierString) {
            if (identifierString.equals(normalX.getName())) {
                return normalX;
            }
            if (identifierString.equals(normalY.getName())) {
                return normalY;
            }
            return simSymbolTable.getEntry(identifierString);
        }

        @Override
        public void getEntries(Map<String, SymbolTableEntry> entryMap) {
            simSymbolTable.getEntries(entryMap);
            entryMap.put(normalX.getName(), normalX);
            entryMap.put(normalY.getName(), normalY);
        }
    };
    ex = new Expression(ex);
    ex.bindExpression(augmentedSymbolTable);
    Expression flattended = MathUtilities.substituteFunctions(ex, augmentedSymbolTable).flatten();
    Expression substituted = SolverUtilities.substituteSizeAndNormalFunctions(flattended, varDomain).flatten();
    return substituted;
// return simSymbolTable.substituteFunctions(ex).flatten().infix();
}

Example 4 with SimulationSymbolTable

use of cbit.vcell.solver.SimulationSymbolTable in project vcell by virtualcell.

the class NFsimXMLWriter method writeNFsimXML.

public static Element writeNFsimXML(SimulationTask origSimTask, long randomSeed, NFsimSimulationOptions nfsimSimulationOptions, boolean bUseLocationMarks) throws SolverException {
    try {
        System.out.println("VCML ORIGINAL .... START\n" + origSimTask.getSimulation().getMathDescription().getVCML_database() + "\nVCML ORIGINAL .... END\n====================\n");
    } catch (MathException e1) {
        // TODO Auto-generated catch block
        e1.printStackTrace();
    }
    SimulationTask clonedSimTask = null;
    try {
        clonedSimTask = (SimulationTask) BeanUtils.cloneSerializable(origSimTask);
    } catch (Exception eee) {
        throw new SolverException("failed to clone mathDescription while preparing NFSim input: " + eee.getMessage(), eee);
    }
    MathDescription clonedMathDesc = clonedSimTask.getSimulation().getMathDescription();
    if (bUseLocationMarks) {
        try {
            // 
            // get list of Compartment Names (stored in locations).
            // 
            ArrayList<String> locations = new ArrayList<String>();
            Enumeration<Variable> varEnum = clonedMathDesc.getVariables();
            ArrayList<VolumeParticleSpeciesPattern> volumeParticleSpeciesPatterns = new ArrayList<VolumeParticleSpeciesPattern>();
            while (varEnum.hasMoreElements()) {
                Variable var = varEnum.nextElement();
                if (var instanceof VolumeParticleSpeciesPattern) {
                    VolumeParticleSpeciesPattern speciesPattern = (VolumeParticleSpeciesPattern) var;
                    if (!locations.contains(speciesPattern.getLocationName())) {
                        locations.add(speciesPattern.getLocationName());
                    }
                    volumeParticleSpeciesPatterns.add(speciesPattern);
                }
            }
            // 
            for (ParticleMolecularType particleMolecularType : clonedMathDesc.getParticleMolecularTypes()) {
                String pmcLocationName = RbmUtils.SiteStruct;
                String pmcLocationId = particleMolecularType.getName() + "_" + RbmUtils.SiteStruct;
                ParticleMolecularComponent locationComponent = new ParticleMolecularComponent(pmcLocationId, pmcLocationName);
                for (String location : locations) {
                    locationComponent.addComponentStateDefinition(new ParticleComponentStateDefinition(location));
                }
                particleMolecularType.insertMolecularComponent(0, locationComponent);
                String pmcMarkName = RbmUtils.SiteProduct;
                String pmcMarkId = particleMolecularType.getName() + "_" + RbmUtils.SiteProduct;
                ParticleMolecularComponent markComponent = new ParticleMolecularComponent(pmcMarkId, pmcMarkName);
                markComponent.addComponentStateDefinition(new ParticleComponentStateDefinition("0"));
                markComponent.addComponentStateDefinition(new ParticleComponentStateDefinition("1"));
                particleMolecularType.insertMolecularComponent(1, markComponent);
            }
            // 
            for (VolumeParticleSpeciesPattern speciesPattern : volumeParticleSpeciesPatterns) {
                for (ParticleMolecularTypePattern molTypePattern : speciesPattern.getParticleMolecularTypePatterns()) {
                    // 
                    // add location component to pattern ... state=<location>
                    // 
                    {
                        final ParticleMolecularComponent locationComponentDefinition = molTypePattern.getMolecularType().getComponentList().get(0);
                        ParticleMolecularComponentPattern locationPattern = new ParticleMolecularComponentPattern(locationComponentDefinition);
                        ParticleComponentStateDefinition locationStateDefinition = null;
                        for (ParticleComponentStateDefinition stateDef : locationComponentDefinition.getComponentStateDefinitions()) {
                            if (stateDef.getName().equals(speciesPattern.getLocationName())) {
                                locationStateDefinition = stateDef;
                            }
                        }
                        ParticleComponentStatePattern locationStatePattern = new ParticleComponentStatePattern(locationStateDefinition);
                        locationPattern.setComponentStatePattern(locationStatePattern);
                        locationPattern.setBondType(ParticleBondType.None);
                        locationPattern.setBondId(-1);
                        molTypePattern.insertMolecularComponentPattern(0, locationPattern);
                    }
                    // 
                    // add mark component to pattern ... state="0" (for observables and reactants ... later we will clone and use "1" for products).
                    {
                        final ParticleMolecularComponent markComponentDefinition = molTypePattern.getMolecularType().getComponentList().get(1);
                        ParticleMolecularComponentPattern markPattern = new ParticleMolecularComponentPattern(markComponentDefinition);
                        final int clearStateIndex = 0;
                        final int setStateIndex = 1;
                        ParticleComponentStateDefinition markStateClearedDefinition = markComponentDefinition.getComponentStateDefinitions().get(clearStateIndex);
                        ParticleComponentStatePattern markStatePattern = new ParticleComponentStatePattern(markStateClearedDefinition);
                        markPattern.setComponentStatePattern(markStatePattern);
                        markPattern.setBondType(ParticleBondType.None);
                        markPattern.setBondId(-1);
                        molTypePattern.insertMolecularComponentPattern(1, markPattern);
                    }
                }
            }
            // 
            // when processing ParticleJumpProcesses, we add a new "product" species pattern (by cloning the original speciesPattern)
            // and setting the mark site to "1", change name to name+"_PRODUCT", and add to math model if it doesn't already exist.
            // 
            // cloned the "standard" reactant/observable speciesPattern, set the mark for all molecules, and add to mathDesc.
            // 
            CompartmentSubDomain subDomain = (CompartmentSubDomain) clonedMathDesc.getSubDomains().nextElement();
            for (ParticleJumpProcess particleJumpProcess : subDomain.getParticleJumpProcesses()) {
                for (Action action : particleJumpProcess.getActions()) {
                    if (action.getOperation().equals(Action.ACTION_CREATE)) {
                        VolumeParticleSpeciesPattern volumeParticleSpeciesPattern = (VolumeParticleSpeciesPattern) action.getVar();
                        String newSpeciesPatternName = volumeParticleSpeciesPattern.getName() + "_" + particleJumpProcess.getName();
                        VolumeParticleSpeciesPattern productPattern = new VolumeParticleSpeciesPattern(volumeParticleSpeciesPattern, newSpeciesPatternName);
                        // VolumeParticleSpeciesPattern productPattern = (VolumeParticleSpeciesPattern) BeanUtils.cloneSerializable(volumeParticleSpeciesPattern);
                        for (ParticleMolecularTypePattern productMolTypePattern : productPattern.getParticleMolecularTypePatterns()) {
                            ParticleComponentStateDefinition markSet = productMolTypePattern.getMolecularType().getComponentList().get(1).getComponentStateDefinitions().get(1);
                            productMolTypePattern.getMolecularComponentPatternList().get(1).setComponentStatePattern(new ParticleComponentStatePattern(markSet));
                        }
                        System.out.println(productPattern.getName());
                        if (clonedMathDesc.getVariable(productPattern.getName()) == null) {
                            clonedMathDesc.addVariable(productPattern);
                        }
                        action.setVar(productPattern);
                    }
                }
            }
            try {
                System.out.println("===============================\n ----------- VCML HACKED .... START\n" + clonedMathDesc.getVCML_database() + "\nVCML HACKED .... END\n====================\n");
            } catch (MathException e1) {
                // TODO Auto-generated catch block
                e1.printStackTrace();
            }
        } catch (Exception e) {
            throw new SolverException("failed to apply location mark transformation: " + e.getMessage(), e);
        }
    }
    Element sbmlElement = new Element("sbml");
    Element modelElement = new Element("model");
    modelElement.setAttribute("id", "nameless");
    SimulationSymbolTable simulationSymbolTable = new SimulationSymbolTable(clonedSimTask.getSimulation(), clonedSimTask.getSimulationJob().getJobIndex());
    Element listOfParametersElement = getListOfParameters(clonedMathDesc, simulationSymbolTable);
    Element listOfMoleculeTypesElement = getListOfMoleculeTypes(clonedMathDesc);
    Element listOfSpeciesElement = getListOfSpecies(clonedMathDesc, simulationSymbolTable);
    CompartmentSubDomain compartmentSubDomain = (CompartmentSubDomain) clonedMathDesc.getSubDomains().nextElement();
    Element listOfReactionRules = new Element("ListOfReactionRules");
    for (int reactionRuleIndex = 0; reactionRuleIndex < compartmentSubDomain.getParticleJumpProcesses().size(); reactionRuleIndex++) {
        ParticleJumpProcess particleJumpProcess = compartmentSubDomain.getParticleJumpProcesses().get(reactionRuleIndex);
        MathRuleFactory mathRuleFactory = new MathRuleFactory();
        MathRuleEntry rule = mathRuleFactory.createRuleEntry(particleJumpProcess, reactionRuleIndex);
        RuleAnalysisReport report = RuleAnalysis.analyze(rule, true);
        // remember, we have to add RateLaw
        Element reactionRuleElement = RuleAnalysis.getNFSimXML(rule, report);
        // ArrayList<MolecularTypeOfReactionParticipant> currentReactantElementsOfReaction = new ArrayList<MolecularTypeOfReactionParticipant>();
        // ArrayList<ComponentOfMolecularTypeOfReactionParticipant> currentComponentOfReactantElementsOfReaction = new ArrayList<ComponentOfMolecularTypeOfReactionParticipant>();
        // ArrayList<MolecularTypeOfReactionParticipant> currentProductElementsOfReaction = new ArrayList<MolecularTypeOfReactionParticipant>();
        // ArrayList<ComponentOfMolecularTypeOfReactionParticipant> currentComponentOfProductElementsOfReaction = new ArrayList<ComponentOfMolecularTypeOfReactionParticipant>();
        // currentMappingOfReactionParticipants.clear();
        // reactionProductBondSites.clear();
        // reactionReactantBondSites.clear();
        // 
        // Element reactionRuleElement = new Element("ReactionRule");
        // String reactionRuleID = "RR" + (reactionRuleIndex + 1);
        // reactionRuleElement.setAttribute("id",reactionRuleID);
        // reactionRuleElement.setAttribute("name",particleJumpProcess.getName());
        // reactionRuleElement.setAttribute("symmetry_factor","1");
        // reactionRule.resolveBonds();
        // 
        // ArrayList<VolumeParticleSpeciesPattern> selectedPatterns = new ArrayList<VolumeParticleSpeciesPattern>();
        // for (ParticleVariable particleVariable : particleJumpProcess.getParticleVariables()){
        // if (!(particleVariable instanceof VolumeParticleSpeciesPattern)){
        // throw new SolverException("expecting only "+VolumeParticleSpeciesPattern.class.getSimpleName()+"s for "+ParticleJumpProcess.class.getSimpleName()+" "+particleJumpProcess.getName());
        // }
        // selectedPatterns.add((VolumeParticleSpeciesPattern) particleVariable);
        // }
        // ArrayList<VolumeParticleSpeciesPattern> createdPatterns = new ArrayList<VolumeParticleSpeciesPattern>();
        // HashSet<VolumeParticleSpeciesPattern> destroyedPatterns = new HashSet<VolumeParticleSpeciesPattern>();
        // for (Action action : particleJumpProcess.getActions()){
        // if (!(action.getVar() instanceof VolumeParticleSpeciesPattern)){
        // throw new SolverException("expecting only "+VolumeParticleSpeciesPattern.class.getSimpleName()+"s for "+ParticleJumpProcess.class.getSimpleName()+" "+particleJumpProcess.getName());
        // }
        // if (action.getOperation().equals(Action.ACTION_CREATE)){
        // createdPatterns.add((VolumeParticleSpeciesPattern) action.getVar());
        // }else if (action.getOperation().equals(Action.ACTION_DESTROY)){
        // destroyedPatterns.add((VolumeParticleSpeciesPattern) action.getVar());
        // }else{
        // throw new RuntimeException("unexpected action operation "+action.getOperation()+" for jump process "+particleJumpProcess.getName());
        // }
        // }
        // 
        // Element listOfReactantPatternsElement = new Element("ListOfReactantPatterns");
        // for(int reactantPatternIndex=0; reactantPatternIndex < selectedPatterns.size(); reactantPatternIndex++) {
        // VolumeParticleSpeciesPattern reactantSpeciesPattern = selectedPatterns.get(reactantPatternIndex);
        // String reactantPatternID = "RP" + (reactantPatternIndex + 1);
        // patternReactantBondSites.clear();
        // Element reactantPatternElement = getReactionParticipantPattern1(reactionRuleID, reactantPatternID, reactantSpeciesPattern,
        // currentReactantElementsOfReaction, currentComponentOfReactantElementsOfReaction, "ReactantPattern");
        // listOfReactantPatternsElement.addContent(reactantPatternElement);
        // reactionReactantBondSites.addAll(patternReactantBondSites);
        // }
        // reactionRuleElement.addContent(listOfReactantPatternsElement);
        // 
        // Element listOfProductPatternsElement = new Element("ListOfProductPatterns");
        // ArrayList<VolumeParticleSpeciesPattern> productSpeciesPatterns = new ArrayList<VolumeParticleSpeciesPattern>(selectedPatterns);
        // productSpeciesPatterns.removeAll(destroyedPatterns);
        // productSpeciesPatterns.addAll(createdPatterns);
        // // for products, add all "created" species from Actions and all "particles" that are selected but not destroyed
        // for(int productPatternIndex=0; productPatternIndex < productSpeciesPatterns.size(); productPatternIndex++) {
        // VolumeParticleSpeciesPattern productSpeciesPattern = productSpeciesPatterns.get(productPatternIndex);
        // String productPatternID = "PP" + (productPatternIndex + 1);
        // patternProductBondSites.clear();
        // Element productPatternElement = getReactionParticipantPattern1(reactionRuleID, productPatternID, productSpeciesPattern,
        // currentProductElementsOfReaction, currentComponentOfProductElementsOfReaction, "ProductPattern");
        // listOfProductPatternsElement.addContent(productPatternElement);
        // reactionProductBondSites.addAll(patternProductBondSites);
        // }
        // reactionRuleElement.addContent(listOfProductPatternsElement);
        // <RateLaw id="RR1_RateLaw" type="Ele" totalrate="0">
        // <ListOfRateConstants>
        // <RateConstant value="kon"/>
        // </ListOfRateConstants>
        // </RateLaw>
        Element rateLawElement = new Element("RateLaw");
        rateLawElement.setAttribute("id", RuleAnalysis.getID(rule));
        String rateConstantValue = null;
        JumpProcessRateDefinition particleProbabilityRate = particleJumpProcess.getParticleRateDefinition();
        if (particleProbabilityRate.getExpressions().length > 0) {
            JumpProcessRateDefinition particleRateDefinition = particleJumpProcess.getParticleRateDefinition();
            Expression expression = null;
            if (particleRateDefinition instanceof MacroscopicRateConstant) {
                expression = ((MacroscopicRateConstant) particleProbabilityRate).getExpression();
            } else {
                throw new SolverException("ParticleRateDefinition type " + particleRateDefinition.getClass().getSimpleName() + " not supported");
            }
            rateConstantValue = expression.infixBng();
            // all rates constants are being flattened and given reserved names
            Expression substitutedValExpr = null;
            try {
                substitutedValExpr = simulationSymbolTable.substituteFunctions(expression);
            } catch (MathException | ExpressionException e) {
                e.printStackTrace(System.out);
                throw new SolverException("ParticleJumpProcess " + particleJumpProcess.getName() + " substitution failed : exp = \"" + expression.infix() + "\": " + e.getMessage());
            }
            Double value = null;
            try {
                value = substitutedValExpr.evaluateConstant();
                Element parameterElement = new Element("Parameter");
                String id = "K_reserved_" + reactionRuleIndex;
                parameterElement.setAttribute("id", id);
                if (value != null) {
                    parameterElement.setAttribute("type", "Constant");
                    parameterElement.setAttribute("value", value.toString());
                    parameterElement.addContent(new Comment(rateConstantValue));
                    rateConstantValue = id;
                    listOfParametersElement.addContent(parameterElement);
                }
            } catch (ExpressionException e) {
                System.out.println("ParticleJumpProcess " + particleJumpProcess.getName() + " = " + substitutedValExpr.infix() + " does not have a constant value");
            }
        }
        if (isFunction(rateConstantValue, clonedMathDesc, simulationSymbolTable)) {
            rateLawElement.setAttribute("type", "Function");
            rateLawElement.setAttribute("totalrate", "0");
            rateLawElement.setAttribute("name", rateConstantValue);
        } else {
            rateLawElement.setAttribute("type", "Ele");
            rateLawElement.setAttribute("totalrate", "0");
            Element listOfRateConstantsElement = new Element("ListOfRateConstants");
            Element rateConstantElement = new Element("RateConstant");
            // System.out.println(" --- " + particleJumpProcess.getParticleRateDefinition().getExpressions());
            if (particleProbabilityRate.getExpressions().length > 0) {
                rateConstantElement.setAttribute("value", rateConstantValue);
            }
            listOfRateConstantsElement.addContent(rateConstantElement);
            rateLawElement.addContent(listOfRateConstantsElement);
        }
        reactionRuleElement.addContent(rateLawElement);
        // //  <Map>
        // //    <MapItem sourceID="RR1_RP1_M1" targetID="RR1_PP1_M1"/>
        // //    <MapItem sourceID="RR1_RP1_M1_C1" targetID="RR1_PP1_M1_C1"/>
        // //    <MapItem sourceID="RR1_RP1_M1_C2" targetID="RR1_PP1_M1_C2"/>
        // //    <MapItem sourceID="RR1_RP2_M1" targetID="RR1_PP1_M2"/>
        // //    <MapItem sourceID="RR1_RP2_M1_C1" targetID="RR1_PP1_M2_C1"/>
        // //  </Map>
        // Element mapElement = new Element("Map");
        // System.out.println("----------------------------------------------------------------------");
        // for(MolecularTypeOfReactionParticipant p : currentReactantElementsOfReaction) {
        // System.out.println(p.moleculeName + ", " + p.elementID);
        // }
        // for(ComponentOfMolecularTypeOfReactionParticipant c : currentComponentOfReactantElementsOfReaction) {
        // System.out.println(c.moleculeName + ", " + c.componentName + ", " + c.elementID);
        // }
        // System.out.println("----------------------------------------------------------------------");
        // for(MolecularTypeOfReactionParticipant p : currentProductElementsOfReaction) {
        // System.out.println(p.moleculeName + ", " + p.elementID);
        // }
        // for(ComponentOfMolecularTypeOfReactionParticipant c : currentComponentOfProductElementsOfReaction) {
        // System.out.println(c.moleculeName + ", " + c.componentName + ", " + c.elementID);
        // }
        // System.out.println("----------------------------------------------------------------------");
        // 
        // List<MolecularTypeOfReactionParticipant> cloneOfReactants = new ArrayList<MolecularTypeOfReactionParticipant>(currentReactantElementsOfReaction);
        // List<MolecularTypeOfReactionParticipant> cloneOfProducts = new ArrayList<MolecularTypeOfReactionParticipant>(currentProductElementsOfReaction);
        // for(Iterator<MolecularTypeOfReactionParticipant> itReactant = cloneOfReactants.iterator(); itReactant.hasNext();) {	// participants
        // MolecularTypeOfReactionParticipant reactant = itReactant.next();
        // boolean foundProduct = false;
        // for(Iterator<MolecularTypeOfReactionParticipant> itProduct = cloneOfProducts.iterator(); itProduct.hasNext();) {
        // MolecularTypeOfReactionParticipant product = itProduct.next();
        // if(reactant.find(product)) {
        // MappingOfReactionParticipants m = new MappingOfReactionParticipants(reactant.elementID, product.elementID, "");
        // currentMappingOfReactionParticipants.add(m );
        // itProduct.remove();
        // foundProduct = true;
        // break;		// we exit inner loop if we find a match for current reactant
        // }
        // }
        // if(foundProduct == false) {
        // System.out.println("Did not found a match for reactant " + reactant.moleculeName + ", " + reactant.elementID);
        // }
        // itReactant.remove();		// found or not, we remove the reactant
        // }
        // if(!currentProductElementsOfReaction.isEmpty()) {
        // for(MolecularTypeOfReactionParticipant p : currentProductElementsOfReaction) {
        // System.out.println("Did not found a match for product " + p.moleculeName + ", " + p.elementID);
        // }
        // }
        // for(Iterator<ComponentOfMolecularTypeOfReactionParticipant> itReactant = currentComponentOfReactantElementsOfReaction.iterator(); itReactant.hasNext();) {	// components
        // ComponentOfMolecularTypeOfReactionParticipant reactant = itReactant.next();
        // boolean foundProduct = false;
        // for(Iterator<ComponentOfMolecularTypeOfReactionParticipant> itProduct = currentComponentOfProductElementsOfReaction.iterator(); itProduct.hasNext();) {
        // ComponentOfMolecularTypeOfReactionParticipant product = itProduct.next();
        // String state = "";
        // if(reactant.find(product)) {
        // if(!reactant.state.equals(product.state)) {
        // state = product.state;
        // }
        // MappingOfReactionParticipants m = new MappingOfReactionParticipants(reactant.elementID, product.elementID, state);
        // currentMappingOfReactionParticipants.add(m );
        // itProduct.remove();
        // foundProduct = true;
        // break;		// we exit inner loop if we find a match for current reactant
        // }
        // }
        // if(foundProduct == false) {
        // System.out.println("Did not found a match for reactant " + reactant.moleculeName + ", " + reactant.elementID);
        // }
        // itReactant.remove();		// found or not, we remove the reactant
        // }
        // if(!currentComponentOfProductElementsOfReaction.isEmpty()) {
        // for(ComponentOfMolecularTypeOfReactionParticipant p : currentComponentOfProductElementsOfReaction) {
        // System.out.println("Did not found a match for product " + p.moleculeName + ", " + p.elementID);
        // }
        // }
        // for(Iterator<MappingOfReactionParticipants> it = currentMappingOfReactionParticipants.iterator(); it.hasNext();) {
        // MappingOfReactionParticipants m = it.next();
        // Element mapItemElement = new Element("MapItem");
        // mapItemElement.setAttribute("sourceID", m.reactantElementID);
        // mapItemElement.setAttribute("targetID", m.productElementID);
        // mapElement.addContent(mapItemElement);
        // }
        // reactionRuleElement.addContent(mapElement);
        // 
        // //  <ListOfOperations>
        // //      <AddBond site1="RR1_RP1_M1_C1" site2="RR1_RP2_M1_C1"/>
        // //		<StateChange site="RR0_RP0_M0_C2" finalState="Y"/>
        // //  </ListOfOperations>
        // Element listOfOperationsElement = new Element("ListOfOperations");
        // 
        // // AddBond elements
        // // add any bond in the product which is not present in the reactant
        // Iterator<BondSites> it = patternProductBondSites.iterator();
        // while (it.hasNext()) {
        // BondSites bs = it.next();
        // String reactantS1 = MappingOfReactionParticipants.findMatchingReactant(bs.component1, currentMappingOfReactionParticipants);
        // String reactantS2 = MappingOfReactionParticipants.findMatchingReactant(bs.component2, currentMappingOfReactionParticipants);
        // // we check if the bonds in the product existed already in the reactant, in which case they were not "added" in this reaction
        // BondSites candidate = new BondSites(reactantS1, reactantS2);
        // boolean preExistent = false;
        // for(BondSites bsReactant : reactionReactantBondSites) {
        // if(bsReactant.equals(candidate)) {
        // preExistent = true;
        // break;
        // }
        // }
        // if(preExistent == true) {
        // continue;		// we don't add preexisting bonds
        // }
        // Element addBondElement = new Element("AddBond");
        // addBondElement.setAttribute("site1", reactantS1);
        // addBondElement.setAttribute("site2", reactantS2);
        // listOfOperationsElement.addContent(addBondElement);
        // }
        // // StateChange elements
        // for(Iterator<MappingOfReactionParticipants> it1 = currentMappingOfReactionParticipants.iterator(); it1.hasNext();) {
        // MappingOfReactionParticipants m = it1.next();
        // if(!m.componentFinalState.equals("")) {		// state has changed if it's different from ""
        // Element stateChangeElement = new Element("StateChange");
        // stateChangeElement.setAttribute("site", m.reactantElementID);
        // stateChangeElement.setAttribute("finalState", m.componentFinalState);
        // listOfOperationsElement.addContent(stateChangeElement);
        // }
        // }
        // // eliminate all the common entries (molecule types) in reactants and products
        // // what's left in reactants was deleted, what's left in products was added
        // List<MolecularTypeOfReactionParticipant> commonParticipants = new ArrayList<MolecularTypeOfReactionParticipant>();
        // for(Iterator<MolecularTypeOfReactionParticipant> itReactant = currentReactantElementsOfReaction.iterator(); itReactant.hasNext();) {	// participants
        // MolecularTypeOfReactionParticipant reactant = itReactant.next();
        // for(Iterator<MolecularTypeOfReactionParticipant> itProduct = currentProductElementsOfReaction.iterator(); itProduct.hasNext();) {
        // MolecularTypeOfReactionParticipant product = itProduct.next();
        // if(reactant.find(product)) {
        // // commonParticipants contains the reactant molecules with a equivalent molecule in the product (meaning they are not in the "Deleted" category)
        // commonParticipants.add(reactant);
        // itReactant.remove();
        // itProduct.remove();
        // break;		// we exit inner loop if we find a match for current reactant
        // }
        // }
        // }
        // // DeleteBond element
        // // there is no need to mention deletion of bond if the particleSpeciesPattern
        // // or the MolecularType involved in the bond are deleted as well
        // // We only keep those "Deleted" bonds which belong to the molecules (of the reactant) present in commonParticipants
        // // Both components (sites) of the bond need to have their molecules in commonParticipants
        // boolean foundMoleculeForComponent1 = false;
        // boolean foundMoleculeForComponent2 = false;
        // HashSet<BondSites> cloneOfReactantBondSites = new HashSet<BondSites>(patternReactantBondSites);
        // Iterator<BondSites> itbs = cloneOfReactantBondSites.iterator();
        // while (itbs.hasNext()) {
        // BondSites bs = itbs.next();
        // String bondComponent1MoleculeId = BondSites.extractMoleculeId(bs.component1);
        // String bondComponent2MoleculeId = BondSites.extractMoleculeId(bs.component2);
        // for(MolecularTypeOfReactionParticipant commonReactionMoleculeule : commonParticipants) {
        // String commonReactantPatternId = commonReactionMoleculeule.elementID;
        // if(bondComponent1MoleculeId.equals(commonReactantPatternId)) {
        // foundMoleculeForComponent1 = true;
        // }
        // if(bondComponent2MoleculeId.equals(commonReactantPatternId)) {
        // foundMoleculeForComponent2 = true;
        // }
        // }
        // if(!foundMoleculeForComponent1 || !foundMoleculeForComponent2) {
        // // at least one of bond's molecule is not in common, hence we don't need to report the deletion of this bond
        // itbs.remove();
        // }
        // }
        // // the clone has now all the deleted bonds whose molecules have not been deleted
        // itbs = cloneOfReactantBondSites.iterator();
        // while (itbs.hasNext()) {
        // BondSites bs = itbs.next();
        // Element addBondElement = new Element("DeleteBond");
        // addBondElement.setAttribute("site1", bs.component1);
        // addBondElement.setAttribute("site2", bs.component2);
        // listOfOperationsElement.addContent(addBondElement);
        // }
        // // Add MolecularType element
        // for(MolecularTypeOfReactionParticipant molecule : currentProductElementsOfReaction) {
        // System.out.println("created molecule: " + molecule.elementID + "' " + molecule.moleculeName);
        // Element addMolecularTypePatternElement = new Element("Add");
        // addMolecularTypePatternElement.setAttribute("id", molecule.elementID);
        // listOfOperationsElement.addContent(addMolecularTypePatternElement);
        // }
        // // Delete MolecularType element
        // // if the reactant pattern of the molecule being deleted still exists as part of the common, then we only delete the molecule
        // // if the reactant pattern of the molecule being deleted is not as part of the common, then it's gone completely and we delete the reactant pattern
        // ArrayList<String> patternsToDelete = new ArrayList<String>();
        // for(MolecularTypeOfReactionParticipant molecule : currentReactantElementsOfReaction) {
        // String reactantPatternId = molecule.extractReactantPatternId();
        // boolean found = false;
        // for(MolecularTypeOfReactionParticipant common : commonParticipants) {
        // String commonId = common.extractReactantPatternId();
        // if(reactantPatternId.equals(commonId)) {
        // found = true;
        // break;		// some other molecule of this pattern still there, we don't delete the pattern
        // }
        // }
        // if(found == true) {		// some other molecule of this pattern still there, we don't delete the pattern
        // System.out.println("deleted molecule: " + molecule.elementID + "' " + molecule.moleculeName);
        // Element addMolecularTypePatternElement = new Element("Delete");
        // addMolecularTypePatternElement.setAttribute("id", molecule.elementID);
        // addMolecularTypePatternElement.setAttribute("DeleteMolecules", "0");
        // listOfOperationsElement.addContent(addMolecularTypePatternElement);
        // } else {				// no molecule of this pattern left, we delete the pattern
        // if(patternsToDelete.contains(reactantPatternId)) {
        // // nothing to do, we're already deleting this pattern
        // break;
        // } else {
        // patternsToDelete.add(reactantPatternId);
        // System.out.println("deleted pattern: " + reactantPatternId);
        // Element addParticleSpeciesPatternElement = new Element("Delete");
        // addParticleSpeciesPatternElement.setAttribute("id", reactantPatternId);
        // addParticleSpeciesPatternElement.setAttribute("DeleteMolecules", "0");
        // listOfOperationsElement.addContent(addParticleSpeciesPatternElement);
        // }
        // }
        // }
        // reactionRuleElement.addContent(listOfOperationsElement);
        listOfReactionRules.addContent(reactionRuleElement);
    }
    Element listOfObservablesElement = getListOfObservables(clonedMathDesc);
    Element listOfFunctionsElement = getListOfFunctions(clonedMathDesc, simulationSymbolTable);
    modelElement.addContent(listOfParametersElement);
    modelElement.addContent(listOfMoleculeTypesElement);
    modelElement.addContent(listOfSpeciesElement);
    modelElement.addContent(listOfReactionRules);
    modelElement.addContent(listOfObservablesElement);
    modelElement.addContent(listOfFunctionsElement);
    sbmlElement.addContent(modelElement);
    // //		return e1;
    return sbmlElement;
}

Example 5 with SimulationSymbolTable

use of cbit.vcell.solver.SimulationSymbolTable in project vcell by virtualcell.

the class StochFileWriter method write.

/**
 * Write the model to a text file which serves as an input for Stochastic simulation engine.
 * Creation date: (6/22/2006 5:37:26 PM)
 */
public void write(String[] parameterNames) throws Exception, ExpressionException {
    Simulation simulation = simTask.getSimulation();
    SimulationSymbolTable simSymbolTable = simTask.getSimulationJob().getSimulationSymbolTable();
    initialize();
    if (bUseMessaging) {
        writeJMSParamters();
    }
    // Write control information
    printWriter.println("<control>");
    cbit.vcell.solver.SolverTaskDescription solverTaskDescription = simulation.getSolverTaskDescription();
    cbit.vcell.solver.TimeBounds timeBounds = solverTaskDescription.getTimeBounds();
    cbit.vcell.solver.OutputTimeSpec outputTimeSpec = solverTaskDescription.getOutputTimeSpec();
    ErrorTolerance errorTolerance = solverTaskDescription.getErrorTolerance();
    NonspatialStochSimOptions stochOpt = solverTaskDescription.getStochOpt();
    printWriter.println("STARTING_TIME" + "\t" + timeBounds.getStartingTime());
    printWriter.println("ENDING_TIME " + "\t" + timeBounds.getEndingTime());
    // pw.println("MAX_ITERATION"+"\t"+outputTimeSpec.getKeepAtMost());
    printWriter.println("TOLERANCE " + "\t" + errorTolerance.getAbsoluteErrorTolerance());
    if (outputTimeSpec.isDefault()) {
        printWriter.println("SAMPLE_INTERVAL" + "\t" + ((DefaultOutputTimeSpec) outputTimeSpec).getKeepEvery());
        printWriter.println("MAX_SAVE_POINTS" + "\t" + ((DefaultOutputTimeSpec) outputTimeSpec).getKeepAtMost());
    } else if (outputTimeSpec.isUniform()) {
        printWriter.println("SAVE_PERIOD" + "\t" + ((UniformOutputTimeSpec) outputTimeSpec).getOutputTimeStep());
        // need to overwrite limit hardcoded in C++
        double savePoints = (timeBounds.getEndingTime() - timeBounds.getStartingTime()) / ((UniformOutputTimeSpec) outputTimeSpec).getOutputTimeStep();
        printWriter.println("MAX_SAVE_POINTS" + "\t" + (Math.ceil(savePoints) + 1));
    }
    // boolean isMultiTrial = !solverTaskDescription.getStochOpt().isHistogram() &&
    // solverTaskDescription.getStochOpt().getNumOfTrials() > 1;
    // //Multi-trial 'NUM_TRIAL' handled by slurm array within .slurm.sh script
    // printWriter.println("NUM_TRIAL"+"\t"+(isMultiTrial?1:solverTaskDescription.getStochOpt().getNumOfTrials()));
    printWriter.println("NUM_TRIAL" + "\t" + solverTaskDescription.getStochOpt().getNumOfTrials());
    if (stochOpt.isUseCustomSeed()) {
        printWriter.println("SEED" + "\t" + stochOpt.getCustomSeed());
    } else {
        // we generate our own random seed
        RandomDataGenerator rdg = new RandomDataGenerator();
        int randomSeed = rdg.nextInt(1, Integer.MAX_VALUE);
        printWriter.println("SEED" + "\t" + randomSeed);
    }
    if (isMultiTrialNonHisto) {
        printWriter.println("BMULTIBUTNOTHISTO" + "\t" + "1");
    }
    printWriter.println("</control>");
    printWriter.println();
    // write model information
    // Model info. will be extracted from subDomain of mathDescription
    Enumeration<SubDomain> e = simulation.getMathDescription().getSubDomains();
    SubDomain subDomain = null;
    if (e.hasMoreElements()) {
        subDomain = e.nextElement();
    }
    if (subDomain != null) {
        printWriter.println("<model>");
        // variables
        printWriter.println("<discreteVariables>");
        // Species iniCondition (if in concentration) is sampled from a poisson distribution(which has a mean of the current iniExp value)
        // There is only one subDomain for compartmental model
        List<VarIniCondition> varInis = subDomain.getVarIniConditions();
        if ((varInis != null) && (varInis.size() > 0)) {
            RandomDataGenerator dist = new RandomDataGenerator();
            if (simulation.getSolverTaskDescription().getStochOpt().isUseCustomSeed()) {
                Integer randomSeed = simulation.getSolverTaskDescription().getStochOpt().getCustomSeed();
                if (randomSeed != null) {
                    dist.reSeed(randomSeed);
                }
            }
            printWriter.println("TotalVars" + "\t" + varInis.size());
            for (VarIniCondition varIniCondition : varInis) {
                try {
                    Expression iniExp = varIniCondition.getIniVal();
                    iniExp.bindExpression(simSymbolTable);
                    iniExp = simSymbolTable.substituteFunctions(iniExp).flatten();
                    double expectedCount = iniExp.evaluateConstant();
                    // 1000 mill
                    final Integer limit = 1000000000;
                    if (limit < expectedCount) {
                        String eMessage = "The Initial count for Species '" + varIniCondition.getVar().getName() + "' is " + BigDecimal.valueOf(expectedCount).toBigInteger() + "\n";
                        eMessage += "which is higher than the internal vCell limit of " + limit + ".\n";
                        eMessage += "Please reduce the Initial Condition value for this Species or reduce the compartment size.";
                        throw new MathFormatException(eMessage);
                    }
                    long varCount = 0;
                    if (varIniCondition instanceof VarIniCount) {
                        varCount = (long) Math.round(expectedCount);
                    } else {
                        if (expectedCount > 0) {
                            varCount = dist.nextPoisson(expectedCount);
                        }
                    }
                    // System.out.println("expectedCount: " + expectedCount + ", varCount: " + varCount);
                    printWriter.println(varIniCondition.getVar().getName() + "\t" + varCount);
                } catch (ExpressionException ex) {
                    ex.printStackTrace();
                    throw new MathFormatException("variable " + varIniCondition.getVar().getName() + "'s initial condition is required to be a constant.");
                }
            }
        } else
            printWriter.println("TotalVars" + "\t" + "0");
        printWriter.println("</discreteVariables>");
        printWriter.println();
        // jump processes
        printWriter.println("<jumpProcesses>");
        List<JumpProcess> jumpProcesses = subDomain.getJumpProcesses();
        if ((jumpProcesses != null) && (jumpProcesses.size() > 0)) {
            printWriter.println("TotalProcesses" + "\t" + jumpProcesses.size());
            for (int i = 0; i < jumpProcesses.size(); i++) {
                printWriter.println(jumpProcesses.get(i).getName());
            }
        } else
            printWriter.println("TotalProcesses" + "\t" + "0");
        printWriter.println("</jumpProcesses>");
        printWriter.println();
        // process description
        printWriter.println("<processDesc>");
        if ((jumpProcesses != null) && (jumpProcesses.size() > 0)) {
            printWriter.println("TotalDescriptions" + "\t" + jumpProcesses.size());
            for (int i = 0; i < jumpProcesses.size(); i++) {
                JumpProcess temProc = (JumpProcess) jumpProcesses.get(i);
                // jump process name
                printWriter.println("JumpProcess" + "\t" + temProc.getName());
                Expression probExp = temProc.getProbabilityRate();
                try {
                    probExp.bindExpression(simSymbolTable);
                    probExp = simSymbolTable.substituteFunctions(probExp).flatten();
                    if (!isValidProbabilityExpression(probExp)) {
                        throw new MathFormatException("probability rate in jump process " + temProc.getName() + " has illegal symbols(should only contain variable names).");
                    }
                } catch (cbit.vcell.parser.ExpressionException ex) {
                    ex.printStackTrace();
                    throw new cbit.vcell.parser.ExpressionException("Binding math description error in probability rate in jump process " + temProc.getName() + ". Some symbols can not be resolved.");
                }
                // Expression temp = replaceVarIniInProbability(probExp);
                // Propensity
                printWriter.println("\t" + "Propensity" + "\t" + probExp.infix());
                // effects
                printWriter.println("\t" + "Effect" + "\t" + temProc.getActions().size());
                for (int j = 0; j < temProc.getActions().size(); j++) {
                    printWriter.print("\t\t" + ((Action) temProc.getActions().get(j)).getVar().getName() + "\t" + ((Action) temProc.getActions().get(j)).getOperation());
                    printWriter.println("\t" + ((Action) temProc.getActions().get(j)).evaluateOperand());
                    printWriter.println();
                }
                // dependencies
                Vector<String> dependencies = getDependencies(temProc, jumpProcesses);
                if ((dependencies != null) && (dependencies.size() > 0)) {
                    printWriter.println("\t" + "DependentProcesses" + "\t" + dependencies.size());
                    for (int j = 0; j < dependencies.size(); j++) printWriter.println("\t\t" + dependencies.elementAt(j));
                } else
                    printWriter.println("\t" + "DependentProcesses" + "\t" + "0");
                printWriter.println();
            }
        } else
            printWriter.println("TotalDescriptions" + "\t" + "0");
        printWriter.println("</processDesc>");
        printWriter.println("</model>");
    }
// if (subDomain != null)
}