Examples with MatrixException cbit.vcell.matrix.MatrixException used on opensource projects

Example 1 with MatrixException

use of cbit.vcell.matrix.MatrixException in project vcell by virtualcell.

the class MassActionSolver method solveMassAction.

public static MassActionFunction solveMassAction(Parameter optionalForwardRateParameter, Parameter optionalReverseRateParameter, Expression orgExp, ReactionStep rs) throws ExpressionException, ModelException, DivideByZeroException {
    MassActionFunction maFunc = new MassActionFunction();
    // get reactants, products, overlaps, non-overlap reactants and non-overlap products
    ArrayList<ReactionParticipant> reactants = new ArrayList<ReactionParticipant>();
    ArrayList<ReactionParticipant> products = new ArrayList<ReactionParticipant>();
    ReactionParticipant[] rp = rs.getReactionParticipants();
    // should use this one to compare functional equavalent since this duplicatedExp has all params substituted.
    Expression duplicatedExp = substituteParameters(orgExp, false);
    // separate the reactants and products, fluxes, catalysts
    String rxnName = rs.getName();
    // reaction with membrane current can not be transformed to mass action
    if (rs.getPhysicsOptions() == ReactionStep.PHYSICS_MOLECULAR_AND_ELECTRICAL || rs.getPhysicsOptions() == ReactionStep.PHYSICS_ELECTRICAL_ONLY) {
        throw new ModelException("Kinetics of reaction " + rxnName + " has membrane current. It can not be automatically transformed to Mass Action kinetics.");
    }
    for (int i = 0; i < rp.length; i++) {
        if (rp[i] instanceof Reactant) {
            reactants.add(rp[i]);
        } else if (rp[i] instanceof Product) {
            products.add(rp[i]);
        } else if (rp[i] instanceof Catalyst) {
            String catalystName = rp[i].getSpeciesContext().getName();
            // only if duplictedExp is not a non-linear function of catalystName.
            if (duplicatedExp.hasSymbol(catalystName)) {
                // Only when catalyst appears in ReactionRate, we add catalyst to both reactant and product
                // the stoichiometry should be set to 1.
                ReactionParticipant catalystRP = new ReactionParticipant(null, rs, rp[i].getSpeciesContext(), 1) {

                    public boolean compareEqual(Matchable obj) {
                        ReactionParticipant rp = (ReactionParticipant) obj;
                        if (rp == null) {
                            return false;
                        }
                        if (!Compare.isEqual(getSpecies(), rp.getSpecies())) {
                            return false;
                        }
                        if (!Compare.isEqual(getStructure(), rp.getStructure())) {
                            return false;
                        }
                        if (getStoichiometry() != rp.getStoichiometry()) {
                            return false;
                        }
                        return true;
                    }

                    @Override
                    public void writeTokens(PrintWriter pw) {
                    }

                    @Override
                    public void fromTokens(CommentStringTokenizer tokens, Model model) throws Exception {
                    }
                };
                products.add(catalystRP);
                reactants.add(catalystRP);
            }
        }
    }
    /**
     * The code below is going to solve reaction with kinetics that are NOT Massaction. Or Massaction with catalysts involved.
     */
    // 
    // 2x2 rational matrix
    // 
    // lets define
    // J() is the substituted total rate expression
    // P() as the theoretical "product" term with Kf = 1
    // R() as the theoretical "reactant" term with Kr = 1
    // 
    // Kf * R([1 1 1])  - Kr * P([1 1 1])  = J([1 1 1])
    // Kf * R([2 3 4])  - Kr * P([2 3 4])  = J([2 3 4])
    // 
    // in matrix form,
    // 
    // |                                        |
    // | R([1 1 1])   -P([1 1 1])    J([1 1 1]) |
    // | R([2 3 4])   -P([2 3 4])    J([2 3 4]) |
    // |                                        |
    // 
    // 
    // example: Kf*A*B^2*C - Kr*C*A
    // J() = forwardRate*43/Kabc*A*B^2*C - (myC*5-2)*C*A
    // P() = C*A
    // R() = A*B^2*C
    // 
    // |                                              |
    // | R([1 1 1])  -P([1 1 1])    J([1 1 1])        |
    // | R([2 3 4])  -P([2 3 4])    J([2 3 4])        |
    // |                                              |
    // 
    // |                                                                              |
    // | R([1 1 1])*R([2 3 4])    -P([1 1 1])*R([2 3 4])     J([1 1 1])*R([2 3 4])    |
    // | R([2 3 4])*R([1 1 1])    -P([2 3 4])*R([1 1 1])     J([2 3 4])*R([1 1 1])    |
    // |                                                                              |
    // 
    // 
    // |                                                                                                                    |
    // | R([1 1 1])*R([2 3 4])  -P([1 1 1])*R([2 3 4])                         J([1 1 1])*R([2 3 4])                        |
    // | 0                      -P([2 3 4])*R([1 1 1])+P([1 1 1])*R([2 3 4])   J([2 3 4])*R([1 1 1])-J([1 1 1])*R([2 3 4])  |
    // |                                                                                                                    |
    // 
    // 
    // 
    // 
    Expression forwardExp = null;
    Expression reverseExp = null;
    Expression R_exp = new Expression(1);
    if (reactants.size() > 0) {
        R_exp = new Expression(1.0);
        for (ReactionParticipant reactant : reactants) {
            R_exp = Expression.mult(R_exp, Expression.power(new Expression(reactant.getName()), new Expression(reactant.getStoichiometry())));
        }
    }
    Expression P_exp = new Expression(1);
    if (products.size() > 0) {
        P_exp = new Expression(1.0);
        for (ReactionParticipant product : products) {
            P_exp = Expression.mult(P_exp, Expression.power(new Expression(product.getName()), new Expression(product.getStoichiometry())));
        }
    }
    HashSet<String> reactionParticipantNames = new HashSet<String>();
    for (ReactionParticipant reactionParticipant : rs.getReactionParticipants()) {
        reactionParticipantNames.add(reactionParticipant.getName());
    }
    Expression R_1 = new Expression(R_exp);
    Expression R_2 = new Expression(R_exp);
    Expression P_1 = new Expression(P_exp);
    Expression P_2 = new Expression(P_exp);
    Expression J_1 = new Expression(duplicatedExp);
    Expression J_2 = new Expression(duplicatedExp);
    int index = 0;
    for (String rpName : reactionParticipantNames) {
        R_1.substituteInPlace(new Expression(rpName), new Expression(1.0));
        R_2.substituteInPlace(new Expression(rpName), new Expression(primeIntNumbers[index]));
        P_1.substituteInPlace(new Expression(rpName), new Expression(1.0));
        P_2.substituteInPlace(new Expression(rpName), new Expression(primeIntNumbers[index]));
        J_1.substituteInPlace(new Expression(rpName), new Expression(1.0));
        J_2.substituteInPlace(new Expression(rpName), new Expression(primeIntNumbers[index]));
        index++;
    }
    R_1 = R_1.flatten();
    R_2 = R_2.flatten();
    P_1 = P_1.flatten();
    P_2 = P_2.flatten();
    J_1 = J_1.flatten();
    J_2 = J_2.flatten();
    // e.g. A+B <-> A+B, A+2B <-> A+2B
    if (ExpressionUtils.functionallyEquivalent(R_exp, P_exp, false, 1e-8, 1e-8)) {
        throw new ModelException(VCellErrorMessages.getMassActionSolverMessage(rs.getName(), "Identical reactants and products not supported for stochastic models."));
    }
    if (R_exp.compareEqual(new Expression(1)) && P_exp.compareEqual(new Expression(1))) {
        // no reactants, no products ... nothing to do
        forwardExp = null;
        reverseExp = null;
    } else {
        // both reactants and products
        RationalExpMatrix matrix = new RationalExpMatrix(2, 3);
        matrix.set_elem(0, 0, RationalExpUtils.getRationalExp(R_1, true));
        matrix.set_elem(0, 1, RationalExpUtils.getRationalExp(Expression.negate(P_1), true));
        matrix.set_elem(0, 2, RationalExpUtils.getRationalExp(J_1, true));
        matrix.set_elem(1, 0, RationalExpUtils.getRationalExp(R_2, true));
        matrix.set_elem(1, 1, RationalExpUtils.getRationalExp(Expression.negate(P_2), true));
        matrix.set_elem(1, 2, RationalExpUtils.getRationalExp(J_2, true));
        RationalExp[] solution;
        try {
            // matrix.show();
            solution = matrix.solveLinearExpressions();
            // solution[0] is forward rate.
            solution[0] = solution[0].simplify();
            // solution[1] is reverse rate.
            solution[1] = solution[1].simplify();
        } catch (MatrixException e) {
            e.printStackTrace();
            throw new ModelException(VCellErrorMessages.getMassActionSolverMessage(rs.getName(), "MatrixException: " + e.getMessage()));
        }
        forwardExp = new Expression(solution[0].infixString());
        reverseExp = new Expression(solution[1].infixString());
        // for massAction, if there is no reactant in the forward rate, the forwardExp should be set to null to avoid writing jump process for the forward reaction.
        if (R_exp.compareEqual(new Expression(1)) && rs.getKinetics().getKineticsDescription().equals(KineticsDescription.MassAction)) {
            forwardExp = null;
        }
        // for massAction, if there is no product in the reverse rate, the reverseExp should be set to null to avoid writing jump process for the reverse reaction.
        if (P_exp.compareEqual(new Expression(1)) && rs.getKinetics().getKineticsDescription().equals(KineticsDescription.MassAction)) {
            reverseExp = null;
        }
    }
    if (forwardExp != null) {
        forwardExp.bindExpression(rs);
    }
    if (reverseExp != null) {
        reverseExp.bindExpression(rs);
    }
    // Reconstruct the rate based on the extracted forward rate and reverse rate. If the reconstructed rate is not equivalent to the original rate,
    // it means the original rate is not in the form of Kf*r1^n1*r2^n2-Kr*p1^m1*p2^m2.
    Expression constructedExp = reconstructedRate(forwardExp, reverseExp, reactants, products, rs.getNameScope());
    Expression orgExp_withoutCatalyst = removeCatalystFromExp(duplicatedExp, rs);
    Expression constructedExp_withoutCatalyst = removeCatalystFromExp(constructedExp, rs);
    if (!ExpressionUtils.functionallyEquivalent(orgExp_withoutCatalyst, constructedExp_withoutCatalyst, false, 1e-8, 1e-8)) {
        throw new ModelException(VCellErrorMessages.getMassActionSolverMessage(rs.getName(), "Mathmatical form incompatible with mass action."));
    }
    // check if forward rate constant and reverse rate constant both can be evaluated to constants(numbers) after substituting all parameters.
    if (forwardExp != null) {
        Expression forwardExpCopy = new Expression(forwardExp);
        try {
            substituteParameters(forwardExpCopy, true).evaluateConstant();
        } catch (ExpressionException e) {
            throw new ModelException(VCellErrorMessages.getMassActionSolverMessage(rs.getName(), "Problem in forward rate '" + forwardExp.infix() + "', " + e.getMessage()));
        }
        // 
        if (optionalForwardRateParameter != null) {
            Expression forwardRateParameterCopy = new Expression(optionalForwardRateParameter, optionalForwardRateParameter.getNameScope());
            try {
                substituteParameters(forwardRateParameterCopy, true).evaluateConstant();
                if (forwardExpCopy.compareEqual(forwardRateParameterCopy)) {
                    forwardExp = new Expression(optionalForwardRateParameter, optionalForwardRateParameter.getNameScope());
                }
            } catch (ExpressionException e) {
                // not expecting a problem because forwardExpCopy didn't have a problem, but in any case it is ok to swallow this exception
                e.printStackTrace(System.out);
            }
        }
    }
    if (reverseExp != null) {
        Expression reverseExpCopy = new Expression(reverseExp);
        try {
            substituteParameters(reverseExpCopy, true).evaluateConstant();
        } catch (ExpressionException e) {
            throw new ModelException(VCellErrorMessages.getMassActionSolverMessage(rs.getName(), "Problem in reverse rate '" + reverseExp.infix() + "', " + e.getMessage()));
        }
        // 
        if (optionalReverseRateParameter != null) {
            Expression reverseRateParameterCopy = new Expression(optionalReverseRateParameter, optionalReverseRateParameter.getNameScope());
            try {
                substituteParameters(reverseRateParameterCopy, true).evaluateConstant();
                if (reverseExpCopy.compareEqual(reverseRateParameterCopy)) {
                    reverseExp = new Expression(optionalReverseRateParameter, optionalReverseRateParameter.getNameScope());
                }
            } catch (ExpressionException e) {
                // not expecting a problem because reverseExpCopy didn't have a problem, but in any case it is ok to swallow this exception
                e.printStackTrace(System.out);
            }
        }
    }
    maFunc.setForwardRate(forwardExp);
    maFunc.setReverseRate(reverseExp);
    maFunc.setReactants(reactants);
    maFunc.setProducts(products);
    return maFunc;
}

Example 2 with MatrixException

use of cbit.vcell.matrix.MatrixException in project vcell by virtualcell.

the class FastSystemAnalyzer method refreshInvarianceMatrix.

/**
 */
private void refreshInvarianceMatrix() throws MathException, ExpressionException {
    // 
    // the invariance's are expressed in matrix form
    // 
    // |a a a a a -1  0  0|   |x1|   |0|
    // |a a a a a  0 -1  0| * |x2| = |0|
    // |a a a a a  0  0 -1|   |x3|   |0|
    // |x4|
    // |x5|
    // |c1|
    // |c2|
    // |c3|
    // 
    Variable[] vars = new Variable[fastVarList.size()];
    fastVarList.copyInto(vars);
    int numVars = fastVarList.size();
    int rows = fastSystem.getNumFastInvariants();
    int cols = numVars + fastSystem.getNumFastInvariants();
    RationalExpMatrix matrix = new RationalExpMatrix(rows, cols);
    Enumeration<FastInvariant> fastInvariantsEnum = fastSystem.getFastInvariants();
    for (int i = 0; i < rows && fastInvariantsEnum.hasMoreElements(); i++) {
        FastInvariant fi = (FastInvariant) fastInvariantsEnum.nextElement();
        Expression function = fi.getFunction();
        for (int j = 0; j < numVars; j++) {
            Variable var = (Variable) fastVarList.elementAt(j);
            Expression exp = function.differentiate(var.getName());
            exp.bindExpression(null);
            exp = exp.flatten();
            RationalExp coeffRationalExp = RationalExpUtils.getRationalExp(exp);
            matrix.set_elem(i, j, coeffRationalExp);
        }
        matrix.set_elem(i, numVars + i, -1);
    }
    // Print
    System.out.println("origMatrix");
    matrix.show();
    // 
    // gaussian elimination on the matrix give the following representation
    // note that some column pivoting (variable re-ordering) is sometimes required to
    // determine N-r dependent vars
    // 
    // |10i0iccc|
    // |01i0iccc|  where (c)'s are the coefficients for constants of invariances
    // |00i1iccc|        (i)'s are the coefficients for dependent vars in terms of independent vars
    // 
    // Print
    System.out.println("reducedMatrix");
    if (rows > 0) {
        try {
            matrix.gaussianElimination(new RationalExpMatrix(rows, rows));
        } catch (MatrixException e) {
            e.printStackTrace(System.out);
            throw new MathException(e.getMessage());
        }
    }
    matrix.show();
    for (int i = 0; i < vars.length; i++) {
        System.out.print(vars[i].getName() + "  ");
    }
    System.out.println("");
    // 
    for (int i = 0; i < rows; i++) {
        for (int j = 0; j < rows; j++) {
            RationalExp rexp = matrix.get(i, j).simplify();
            matrix.set_elem(i, j, rexp);
        }
    }
    for (int i = 0; i < rows; i++) {
        // 
        if (!matrix.get(i, i).isConstant() || matrix.get(i, i).getConstant().doubleValue() != 1) {
            for (int j = i + 1; j < numVars; j++) {
                if (matrix.get(i, j).isConstant() && matrix.get(i, j).getConstant().doubleValue() == 1.0) {
                    for (int ii = 0; ii < rows; ii++) {
                        RationalExp temp = matrix.get(ii, i);
                        matrix.set_elem(ii, i, matrix.get(ii, j));
                        matrix.set_elem(ii, j, temp);
                    }
                    Variable tempVar = vars[i];
                    vars[i] = vars[j];
                    vars[j] = tempVar;
                    break;
                }
            }
        }
    }
    // Print
    for (int i = 0; i < vars.length; i++) {
        System.out.print(vars[i].getName() + "  ");
    }
    System.out.println("");
    matrix.show();
    // 
    // separate into dependent and indepent variables, and chop off identity matrix (left N-r columns)
    // 
    // T       |iiccc|                   T
    // [x1 x2 x4] = -1 * |iiccc| * [x3 x5 c1 c2 c3]
    // |iiccc|
    // 
    // 
    int numInvariants = fastSystem.getNumFastInvariants();
    dependentVarList.removeAllElements();
    for (int i = 0; i < numInvariants; i++) {
        dependentVarList.addElement(vars[i]);
    }
    independentVarList.removeAllElements();
    for (int i = numInvariants; i < vars.length; i++) {
        independentVarList.addElement(vars[i]);
    }
    int new_cols = independentVarList.size() + numInvariants;
    dependencyMatrix = new RationalExpMatrix(rows, new_cols);
    for (int i = 0; i < rows; i++) {
        for (int j = 0; j < new_cols; j++) {
            RationalExp rexp = matrix.get(i, j + dependentVarList.size()).simplify().minus();
            dependencyMatrix.set_elem(i, j, rexp);
        }
    }
    // Print
    System.out.println("\n\nDEPENDENCY MATRIX");
    dependencyMatrix.show();
    System.out.print("dependent vars: ");
    for (int i = 0; i < dependentVarList.size(); i++) {
        System.out.print(((Variable) dependentVarList.elementAt(i)).getName() + "  ");
    }
    System.out.println("");
    System.out.print("independent vars: ");
    for (int i = 0; i < independentVarList.size(); i++) {
        System.out.print(((Variable) independentVarList.elementAt(i)).getName() + "  ");
    }
    System.out.println("");
}

Example 3 with MatrixException

use of cbit.vcell.matrix.MatrixException in project vcell by virtualcell.

the class IDAFileWriter method writeEquations.

/**
 * Insert the method's description here.
 * Creation date: (3/8/00 10:31:52 PM)
 */
protected String writeEquations(HashMap<Discontinuity, String> discontinuityNameMap) throws MathException, ExpressionException {
    Simulation simulation = simTask.getSimulation();
    StringBuffer sb = new StringBuffer();
    MathDescription mathDescription = simulation.getMathDescription();
    if (mathDescription.hasFastSystems()) {
        // 
        // define vector of original variables
        // 
        SimulationSymbolTable simSymbolTable = simTask.getSimulationJob().getSimulationSymbolTable();
        CompartmentSubDomain subDomain = (CompartmentSubDomain) mathDescription.getSubDomains().nextElement();
        FastSystem fastSystem = subDomain.getFastSystem();
        FastSystemAnalyzer fs_Analyzer = new FastSystemAnalyzer(fastSystem, simSymbolTable);
        int numIndependent = fs_Analyzer.getNumIndependentVariables();
        int systemDim = mathDescription.getStateVariableNames().size();
        int numDependent = systemDim - numIndependent;
        // 
        // get all variables from fast system (dependent and independent)
        // 
        HashSet<String> fastSystemVarHash = new HashSet<String>();
        Enumeration<Variable> dependentfastSystemVarEnum = fs_Analyzer.getDependentVariables();
        while (dependentfastSystemVarEnum.hasMoreElements()) {
            fastSystemVarHash.add(dependentfastSystemVarEnum.nextElement().getName());
        }
        Enumeration<Variable> independentfastSystemVarEnum = fs_Analyzer.getIndependentVariables();
        while (independentfastSystemVarEnum.hasMoreElements()) {
            fastSystemVarHash.add(independentfastSystemVarEnum.nextElement().getName());
        }
        // 
        // get all equations including for variables that are not in the fastSystem (ode equations for "slow system")
        // 
        RationalExpMatrix origInitVector = new RationalExpMatrix(systemDim, 1);
        RationalExpMatrix origSlowRateVector = new RationalExpMatrix(systemDim, 1);
        RationalExpMatrix origVarColumnVector = new RationalExpMatrix(systemDim, 1);
        Enumeration<Equation> enumEquations = subDomain.getEquations();
        int varIndex = 0;
        while (enumEquations.hasMoreElements()) {
            Equation equation = enumEquations.nextElement();
            origVarColumnVector.set_elem(varIndex, 0, new RationalExp(equation.getVariable().getName()));
            Expression rateExpr = equation.getRateExpression();
            rateExpr.bindExpression(varsSymbolTable);
            rateExpr = MathUtilities.substituteFunctions(rateExpr, varsSymbolTable);
            origSlowRateVector.set_elem(varIndex, 0, new RationalExp("(" + rateExpr.flatten().infix() + ")"));
            Expression initExpr = new Expression(equation.getInitialExpression());
            initExpr.substituteInPlace(new Expression("t"), new Expression(0.0));
            initExpr = MathUtilities.substituteFunctions(initExpr, varsSymbolTable).flatten();
            origInitVector.set_elem(varIndex, 0, new RationalExp("(" + initExpr.flatten().infix() + ")"));
            varIndex++;
        }
        // 
        // make symbolic matrix for fast invariants (from FastSystem's fastInvariants as well as a new fast invariant for each variable not included in the fast system.
        // 
        RationalExpMatrix fastInvarianceMatrix = new RationalExpMatrix(numDependent, systemDim);
        int row = 0;
        for (int i = 0; i < origVarColumnVector.getNumRows(); i++) {
            // 
            if (!fastSystemVarHash.contains(origVarColumnVector.get(i, 0).infixString())) {
                fastInvarianceMatrix.set_elem(row, i, RationalExp.ONE);
                row++;
            }
        }
        Enumeration<FastInvariant> enumFastInvariants = fastSystem.getFastInvariants();
        while (enumFastInvariants.hasMoreElements()) {
            FastInvariant fastInvariant = enumFastInvariants.nextElement();
            Expression fastInvariantExpression = fastInvariant.getFunction();
            for (int col = 0; col < systemDim; col++) {
                Expression coeff = fastInvariantExpression.differentiate(origVarColumnVector.get(col, 0).infixString()).flatten();
                coeff = simSymbolTable.substituteFunctions(coeff);
                fastInvarianceMatrix.set_elem(row, col, RationalExpUtils.getRationalExp(coeff));
            }
            row++;
        }
        for (int i = 0; i < systemDim; i++) {
            sb.append("VAR " + origVarColumnVector.get(i, 0).infixString() + " INIT " + origInitVector.get(i, 0).infixString() + ";\n");
        }
        RationalExpMatrix fullMatrix = null;
        RationalExpMatrix inverseFullMatrix = null;
        RationalExpMatrix newSlowRateVector = null;
        try {
            RationalExpMatrix fastMat = ((RationalExpMatrix) fastInvarianceMatrix.transpose().findNullSpace());
            fullMatrix = new RationalExpMatrix(systemDim, systemDim);
            row = 0;
            for (int i = 0; i < fastInvarianceMatrix.getNumRows(); i++) {
                for (int col = 0; col < systemDim; col++) {
                    fullMatrix.set_elem(row, col, fastInvarianceMatrix.get(i, col));
                }
                row++;
            }
            for (int i = 0; i < fastMat.getNumRows(); i++) {
                for (int col = 0; col < systemDim; col++) {
                    fullMatrix.set_elem(row, col, fastMat.get(i, col));
                }
                row++;
            }
            inverseFullMatrix = new RationalExpMatrix(systemDim, systemDim);
            inverseFullMatrix.identity();
            RationalExpMatrix copyOfFullMatrix = new RationalExpMatrix(fullMatrix);
            copyOfFullMatrix.gaussianElimination(inverseFullMatrix);
            newSlowRateVector = new RationalExpMatrix(numDependent, 1);
            newSlowRateVector.matmul(fastInvarianceMatrix, origSlowRateVector);
        } catch (MatrixException ex) {
            ex.printStackTrace();
            throw new MathException(ex.getMessage());
        }
        sb.append("TRANSFORM\n");
        for (row = 0; row < systemDim; row++) {
            for (int col = 0; col < systemDim; col++) {
                sb.append(fullMatrix.get(row, col).getConstant().doubleValue() + " ");
            }
            sb.append("\n");
        }
        sb.append("INVERSETRANSFORM\n");
        for (row = 0; row < systemDim; row++) {
            for (int col = 0; col < systemDim; col++) {
                sb.append(inverseFullMatrix.get(row, col).getConstant().doubleValue() + " ");
            }
            sb.append("\n");
        }
        int numDifferential = numDependent;
        int numAlgebraic = numIndependent;
        sb.append("RHS DIFFERENTIAL " + numDifferential + " ALGEBRAIC " + numAlgebraic + "\n");
        int equationIndex = 0;
        while (equationIndex < numDependent) {
            // print row of mass matrix followed by slow rate corresponding to fast invariant
            Expression slowRateExp = new Expression(newSlowRateVector.get(equationIndex, 0).infixString()).flatten();
            slowRateExp.bindExpression(simSymbolTable);
            slowRateExp = MathUtilities.substituteFunctions(slowRateExp, varsSymbolTable).flatten();
            Vector<Discontinuity> v = slowRateExp.getDiscontinuities();
            for (Discontinuity od : v) {
                od = getSubsitutedAndFlattened(od, varsSymbolTable);
                String dname = discontinuityNameMap.get(od);
                if (dname == null) {
                    dname = ROOT_VARIABLE_PREFIX + discontinuityNameMap.size();
                    discontinuityNameMap.put(od, dname);
                }
                slowRateExp.substituteInPlace(od.getDiscontinuityExp(), new Expression("(" + dname + "==1)"));
            }
            sb.append(slowRateExp.infix() + ";\n");
            equationIndex++;
        }
        Enumeration<FastRate> enumFastRates = fastSystem.getFastRates();
        while (enumFastRates.hasMoreElements()) {
            // print the fastRate for this row
            Expression fastRateExp = new Expression(enumFastRates.nextElement().getFunction());
            fastRateExp = MathUtilities.substituteFunctions(fastRateExp, varsSymbolTable).flatten();
            Vector<Discontinuity> v = fastRateExp.getDiscontinuities();
            for (Discontinuity od : v) {
                od = getSubsitutedAndFlattened(od, varsSymbolTable);
                String dname = discontinuityNameMap.get(od);
                if (dname == null) {
                    dname = ROOT_VARIABLE_PREFIX + discontinuityNameMap.size();
                    discontinuityNameMap.put(od, dname);
                }
                fastRateExp.substituteInPlace(od.getDiscontinuityExp(), new Expression("(" + dname + "==1)"));
            }
            sb.append(fastRateExp.flatten().infix() + ";\n");
            equationIndex++;
        }
    } else {
        for (int i = 0; i < getStateVariableCount(); i++) {
            StateVariable stateVar = getStateVariable(i);
            Expression initExpr = new Expression(stateVar.getInitialRateExpression());
            initExpr = MathUtilities.substituteFunctions(initExpr, varsSymbolTable);
            initExpr.substituteInPlace(new Expression("t"), new Expression(0.0));
            sb.append("VAR " + stateVar.getVariable().getName() + " INIT " + initExpr.flatten().infix() + ";\n");
        }
        sb.append("TRANSFORM\n");
        for (int row = 0; row < getStateVariableCount(); row++) {
            for (int col = 0; col < getStateVariableCount(); col++) {
                sb.append((row == col ? 1 : 0) + " ");
            }
            sb.append("\n");
        }
        sb.append("INVERSETRANSFORM\n");
        for (int row = 0; row < getStateVariableCount(); row++) {
            for (int col = 0; col < getStateVariableCount(); col++) {
                sb.append((row == col ? 1 : 0) + " ");
            }
            sb.append("\n");
        }
        sb.append("RHS DIFFERENTIAL " + getStateVariableCount() + " ALGEBRAIC 0\n");
        for (int i = 0; i < getStateVariableCount(); i++) {
            StateVariable stateVar = getStateVariable(i);
            Expression rateExpr = new Expression(stateVar.getRateExpression());
            rateExpr = MathUtilities.substituteFunctions(rateExpr, varsSymbolTable).flatten();
            Vector<Discontinuity> v = rateExpr.getDiscontinuities();
            for (Discontinuity od : v) {
                od = getSubsitutedAndFlattened(od, varsSymbolTable);
                String dname = discontinuityNameMap.get(od);
                if (dname == null) {
                    dname = ROOT_VARIABLE_PREFIX + discontinuityNameMap.size();
                    discontinuityNameMap.put(od, dname);
                }
                rateExpr.substituteInPlace(od.getDiscontinuityExp(), new Expression("(" + dname + "==1)"));
            }
            sb.append(rateExpr.infix() + ";\n");
        }
    }
    return sb.toString();
}

Example 4 with MatrixException

use of cbit.vcell.matrix.MatrixException in project vcell by virtualcell.

the class ModelOptimizationMapping method getRemappedReferenceData.

/**
 * Gets the constraintData property (cbit.vcell.opt.ConstraintData) value.
 * @return The constraintData property value.
 * @see #setConstraintData
 */
private ReferenceData getRemappedReferenceData(MathMapping mathMapping) throws MappingException {
    if (modelOptimizationSpec.getReferenceData() == null) {
        return null;
    }
    // 
    // make sure time is mapped
    // 
    ReferenceData refData = modelOptimizationSpec.getReferenceData();
    ReferenceDataMappingSpec[] refDataMappingSpecs = modelOptimizationSpec.getReferenceDataMappingSpecs();
    RowColumnResultSet rowColResultSet = new RowColumnResultSet();
    Vector<SymbolTableEntry> modelObjectList = new Vector<SymbolTableEntry>();
    Vector<double[]> dataList = new Vector<double[]>();
    // 
    // find bound columns, (time is always mapped to the first column)
    // 
    int mappedColumnCount = 0;
    for (int i = 0; i < refDataMappingSpecs.length; i++) {
        SymbolTableEntry modelObject = refDataMappingSpecs[i].getModelObject();
        if (modelObject != null) {
            int mappedColumnIndex = mappedColumnCount;
            if (modelObject instanceof Model.ReservedSymbol && ((ReservedSymbol) modelObject).isTime()) {
                mappedColumnIndex = 0;
            }
            String origRefDataColumnName = refDataMappingSpecs[i].getReferenceDataColumnName();
            int origRefDataColumnIndex = refData.findColumn(origRefDataColumnName);
            if (origRefDataColumnIndex < 0) {
                throw new RuntimeException("reference data column named '" + origRefDataColumnName + "' not found");
            }
            double[] columnData = refData.getDataByColumn(origRefDataColumnIndex);
            if (modelObjectList.contains(modelObject)) {
                throw new RuntimeException("multiple reference data columns mapped to same model object '" + modelObject.getName() + "'");
            }
            modelObjectList.insertElementAt(modelObject, mappedColumnIndex);
            dataList.insertElementAt(columnData, mappedColumnIndex);
            mappedColumnCount++;
        }
    }
    // 
    if (modelObjectList.size() == 0) {
        throw new RuntimeException("reference data was not associated with model");
    }
    if (modelObjectList.size() == 1) {
        throw new RuntimeException("reference data was not associated with model, must map time and at least one other column");
    }
    boolean bFoundTimeVar = false;
    for (SymbolTableEntry ste : modelObjectList) {
        if (ste instanceof Model.ReservedSymbol && ((ReservedSymbol) ste).isTime()) {
            bFoundTimeVar = true;
            break;
        }
    }
    if (!bFoundTimeVar) {
        throw new RuntimeException("must map time column of reference data to model");
    }
    // 
    for (int i = 0; i < modelObjectList.size(); i++) {
        SymbolTableEntry modelObject = (SymbolTableEntry) modelObjectList.elementAt(i);
        try {
            // Find by name because MathSybolMapping has different 'objects' than refDataMapping 'objects'
            Variable variable = mathMapping.getMathSymbolMapping().findVariableByName(modelObject.getName());
            if (variable != null) {
                String symbol = variable.getName();
                rowColResultSet.addDataColumn(new ODESolverResultSetColumnDescription(symbol));
            } else if (modelObject instanceof Model.ReservedSymbol && ((Model.ReservedSymbol) modelObject).isTime()) {
                Model.ReservedSymbol time = (Model.ReservedSymbol) modelObject;
                String symbol = time.getName();
                rowColResultSet.addDataColumn(new ODESolverResultSetColumnDescription(symbol));
            }
        } catch (MathException | MatrixException | ExpressionException | ModelException e) {
            e.printStackTrace();
            throw new MappingException(e.getMessage(), e);
        }
    }
    // 
    // populate data columns (time and rest)
    // 
    double[] weights = new double[rowColResultSet.getColumnDescriptionsCount()];
    weights[0] = 1.0;
    int numRows = ((double[]) dataList.elementAt(0)).length;
    int numColumns = modelObjectList.size();
    for (int j = 0; j < numRows; j++) {
        double[] row = new double[numColumns];
        for (int i = 0; i < numColumns; i++) {
            row[i] = ((double[]) dataList.elementAt(i))[j];
            if (i > 0) {
                weights[i] += row[i] * row[i];
            }
        }
        rowColResultSet.addRow(row);
    }
    for (int i = 0; i < numColumns; i++) {
        if (weights[i] == 0) {
            weights[i] = 1;
        } else {
            weights[i] = 1 / weights[i];
        }
    }
    SimpleReferenceData remappedRefData = new SimpleReferenceData(rowColResultSet, weights);
    return remappedRefData;
}

Example 5 with MatrixException

use of cbit.vcell.matrix.MatrixException in project vcell by virtualcell.

the class MathVerifier method testMathGeneration.

public MathGenerationResults testMathGeneration(KeyValue simContextKey) throws SQLException, ObjectNotFoundException, DataAccessException, XmlParseException, MappingException, MathException, MatrixException, ExpressionException, ModelException, PropertyVetoException {
    User adminUser = new User(PropertyLoader.ADMINISTRATOR_ACCOUNT, new org.vcell.util.document.KeyValue(PropertyLoader.ADMINISTRATOR_ID));
    if (lg.isTraceEnabled())
        lg.trace("Testing SimContext with key '" + simContextKey + "'");
    // get biomodel refs
    java.sql.Connection con = null;
    java.sql.Statement stmt = null;
    con = conFactory.getConnection(new Object());
    cbit.vcell.modeldb.BioModelSimContextLinkTable bmscTable = cbit.vcell.modeldb.BioModelSimContextLinkTable.table;
    cbit.vcell.modeldb.BioModelTable bmTable = cbit.vcell.modeldb.BioModelTable.table;
    cbit.vcell.modeldb.UserTable userTable = cbit.vcell.modeldb.UserTable.table;
    String sql = "SELECT " + bmscTable.bioModelRef.getQualifiedColName() + "," + bmTable.ownerRef.getQualifiedColName() + "," + userTable.userid.getQualifiedColName() + " FROM " + bmscTable.getTableName() + "," + bmTable.getTableName() + "," + userTable.getTableName() + " WHERE " + bmscTable.simContextRef.getQualifiedColName() + " = " + simContextKey + " AND " + bmTable.id.getQualifiedColName() + " = " + bmscTable.bioModelRef.getQualifiedColName() + " AND " + bmTable.ownerRef.getQualifiedColName() + " = " + userTable.id.getQualifiedColName();
    ArrayList<KeyValue> bioModelKeys = new ArrayList<KeyValue>();
    stmt = con.createStatement();
    User owner = null;
    try {
        ResultSet rset = stmt.executeQuery(sql);
        while (rset.next()) {
            KeyValue key = new KeyValue(rset.getBigDecimal(bmscTable.bioModelRef.getUnqualifiedColName()));
            bioModelKeys.add(key);
            KeyValue ownerRef = new KeyValue(rset.getBigDecimal(bmTable.ownerRef.getUnqualifiedColName()));
            String userid = rset.getString(userTable.userid.getUnqualifiedColName());
            owner = new User(userid, ownerRef);
        }
    } finally {
        if (stmt != null) {
            stmt.close();
        }
        con.close();
    }
    // use the first biomodel...
    if (bioModelKeys.size() == 0) {
        throw new RuntimeException("zombie simContext ... no biomodels");
    }
    BioModelInfo bioModelInfo = dbServerImpl.getBioModelInfo(owner, bioModelKeys.get(0));
    // 
    // read in the BioModel from the database
    // 
    BigString bioModelXML = dbServerImpl.getBioModelXML(owner, bioModelInfo.getVersion().getVersionKey());
    BioModel bioModelFromDB = XmlHelper.XMLToBioModel(new XMLSource(bioModelXML.toString()));
    BioModel bioModelNewMath = XmlHelper.XMLToBioModel(new XMLSource(bioModelXML.toString()));
    bioModelFromDB.refreshDependencies();
    bioModelNewMath.refreshDependencies();
    // 
    // get all Simulations for this model
    // 
    Simulation[] modelSimsFromDB = bioModelFromDB.getSimulations();
    // 
    // ---> only for the SimContext we started with...
    // recompute mathDescription, and verify it is equivalent
    // then check each associated simulation to ensure math overrides are applied in an equivalent manner also.
    // 
    SimulationContext[] simContextsFromDB = bioModelFromDB.getSimulationContexts();
    SimulationContext[] simContextsNewMath = bioModelNewMath.getSimulationContexts();
    SimulationContext simContextFromDB = null;
    SimulationContext simContextNewMath = null;
    for (int k = 0; k < simContextsFromDB.length; k++) {
        // find it...
        if (simContextsFromDB[k].getKey().equals(simContextKey)) {
            simContextFromDB = simContextsFromDB[k];
            simContextNewMath = simContextsNewMath[k];
            break;
        }
    }
    if (simContextFromDB == null) {
        throw new RuntimeException("BioModel referred to by this SimContext does not contain this SimContext");
    } else {
        MathDescription origMathDesc = simContextFromDB.getMathDescription();
        // 
        try {
            if (simContextNewMath.getGeometry().getDimension() > 0 && simContextNewMath.getGeometry().getGeometrySurfaceDescription().getGeometricRegions() == null) {
                simContextNewMath.getGeometry().getGeometrySurfaceDescription().updateAll();
            }
        } catch (Exception e) {
            e.printStackTrace(System.out);
        }
        // 
        // updated mathDescription loaded into copy of bioModel, then test for equivalence.
        // 
        cbit.vcell.mapping.MathMapping mathMapping = simContextNewMath.createNewMathMapping();
        MathDescription mathDesc_latest = mathMapping.getMathDescription();
        MathMapping_4_8 mathMapping_4_8 = new MathMapping_4_8(simContextNewMath);
        MathDescription mathDesc_4_8 = mathMapping_4_8.getMathDescription();
        String issueString = null;
        org.vcell.util.Issue[] issues = mathMapping.getIssues();
        if (issues != null && issues.length > 0) {
            StringBuffer buffer = new StringBuffer("Issues(" + issues.length + "):\n");
            for (int l = 0; l < issues.length; l++) {
                buffer.append(" <<" + issues[l].toString() + ">>\n");
            }
            issueString = buffer.toString();
        }
        simContextNewMath.setMathDescription(mathDesc_latest);
        MathCompareResults mathCompareResults_latest = MathDescription.testEquivalency(SimulationSymbolTable.createMathSymbolTableFactory(), origMathDesc, mathDesc_latest);
        MathCompareResults mathCompareResults_4_8 = null;
        try {
            mathCompareResults_4_8 = MathDescription.testEquivalency(SimulationSymbolTable.createMathSymbolTableFactory(), origMathDesc, mathDesc_4_8);
        } catch (Exception e) {
            e.printStackTrace(System.out);
            mathCompareResults_4_8 = new MathCompareResults(Decision.MathDifferent_FAILURE_UNKNOWN, e.getMessage());
        }
        return new MathGenerationResults(bioModelFromDB, simContextFromDB, origMathDesc, mathDesc_latest, mathCompareResults_latest, mathDesc_4_8, mathCompareResults_4_8);
    }
}