ResidJacEval.h

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/**
 *  @file ResidJacEval.h
 *
 * Dense, Square (not sparse) matrices.
 */

/*
 * Copyright 2004 Sandia Corporation. Under the terms of Contract
 * DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
 * retains certain rights in this software.
 * See file License.txt for licensing information.
 */

#ifndef CT_RESIDJACEVAL_H
#define CT_RESIDJACEVAL_H

#include "ResidEval.h"
#include "GeneralMatrix.h"

namespace Cantera
{

//! Differentiates the type of residual evaluations according to functionality
enum ResidEval_Type_Enum {
    //! Base residual calculation for the time-stepping function
    Base_ResidEval = 0,
    //! Base residual calculation for the Jacobian calculation
    JacBase_ResidEval,
    //! Delta residual calculation for the Jacbobian calculation
    JacDelta_ResidEval,
    //! Base residual calculation for the showSolution routine
    /*!
     *    We calculate this when we want to display a solution
     */
    Base_ShowSolution,
    //! Base residual calculation containing any lagged components
    /*!
     *  We use this to calculate residuals when doing line searches along
     *  directions determined by Jacobians that are missing contributions
     *  from lagged entries.
     */
    Base_LaggedSolutionComponents
};

//! Wrappers for the function evaluators for Nonlinear solvers and Time steppers
/*!
 *  A class for full (non-sparse dense matrices with Fortran-compatible  data storage.
 *  The class adds support for identifying what types of calls are made to the residual
 *  evaluator by adding the  ResidEval_Type_Enum  class.
 */
class ResidJacEval : public ResidEval
{
public:
    //!Default constructor
    /*!
     *  @param atol   Initial value of the global tolerance (defaults to 1.0E-13)
     */
    ResidJacEval(doublereal atol = 1.0e-13);

    //!Copy Constructor
    ResidJacEval(const ResidJacEval& right);

    //! Assignment operator
    ResidJacEval& operator=(const ResidJacEval& right);

    //! Duplication routine for objects derived from residJacEval
    /*!
     *  This virtual routine can be used to duplicate objects which inherit
     *  from ResidJacEval even if the application only has a pointer to
     *  ResidJacEval to work with.
     *
     *  These routines are basically wrappers around the derived copy
     *  constructor.
     */
    virtual ResidJacEval* duplMyselfAsResidJacEval() const;

    //! Return the number of equations in the equation system
    virtual int nEquations() const;

    //! Evaluate the residual function
    /*!
     * @param t             Time                    (input)
     * @param delta_t       The current value of the time step (input)
     * @param y             Solution vector (input, do not modify)
     * @param ydot          Rate of change of solution vector. (input, do not modify)
     * @param resid         Value of the residual that is computed (output)
     * @param evalType      Type of the residual being computed (defaults to Base_ResidEval)
     * @param id_x          Index of the variable that is being numerically differenced to find
     *                      the Jacobian (defaults to -1, which indicates that no variable is being
     *                      differenced or that the residual doesn't take this issue into account)
     * @param delta_x       Value of the delta used in the numerical differencing
     *
     * @return Returns a flag to indicate that operation is successful.
     *            1  Means a successful operation
     *           -0 or neg value Means an unsuccessful operation
     */
    virtual int evalResidNJ(const doublereal t, const doublereal delta_t,
                            const doublereal* const y,
                            const doublereal* const ydot,
                            doublereal* const resid,
                            const ResidEval_Type_Enum evalType = Base_ResidEval,
                            const int id_x = -1,
                            const doublereal delta_x = 0.0);

    virtual int eval(const doublereal t, const doublereal* const y,
                     const doublereal* const ydot,
                     doublereal* const r);

    virtual int  getInitialConditions(const doublereal t0, doublereal* const y, doublereal* const ydot);

    //! Filter the solution predictions
    /*!
     * Codes might provide a predicted step change. This routine filters the predicted
     * solution vector eliminating illegal directions.
     *
     * @param t             Time                    (input)
     * @param ybase         Solution vector (input, output)
     * @param step          Proposed step in the solution that will be cropped
     *
     * @return              Return the norm of the amount of filtering
     */
    virtual doublereal filterNewStep(const doublereal t, const doublereal* const ybase,
                                     doublereal* const step);

    //! Filter the solution predictions
    /*!
     * Codes might provide a predicted solution vector. This routine filters the predicted
     * solution vector.
     *
     * @param t             Time                    (input)
     * @param y             Solution vector (input, output)
     *
     * @return              Return the norm of the amount of filtering
     */
    virtual doublereal filterSolnPrediction(const doublereal t, doublereal* const y);

    //! Set a global value of the absolute tolerance
    /*!
     *  @param atol   Value of atol
     */
    void setAtol(doublereal atol);

    //! Evaluate the time tracking equations, if any
    /*!
     * Evaluate time integrated quantities that are calculated at the
     * end of every successful time step.  This call is made once at the end of every successful
     * time step that advances the time. It's also made once at the start of the time stepping.
     *
     * @param t             Time                    (input)
     * @param delta_t       The current value of the time step (input)
     * @param y             Solution vector (input, do not modify)
     * @param ydot          Rate of change of solution vector. (input, do not modify)
     *
     * @return Returns a flag to indicate that operation is successful.
     *            1  Means a successful operation
     *           -0 or neg value Means an unsuccessful operation
     */
    virtual int  evalTimeTrackingEqns(const doublereal t, const doublereal delta_t, const doublereal* const y,
                                      const doublereal* const ydot);

    //! Evaluate any stopping criteria other than a final time limit
    /*!
     *  If we are to stop the time integration for any reason other than reaching a final time limit, tout,
     *  provide a test here. This call is made at the end of every successful time step iteration
     *
     *  @return    If true, the the time stepping is stopped. If false, then time stepping is stopped if t >= tout
     *             Defaults to false.
     *
     * @param t             Time                    (input)
     * @param delta_t       The current value of the time step (input)
     * @param y             Solution vector (input, do not modify)
     * @param ydot          Rate of change of solution vector. (input, do not modify)
     */
    virtual bool evalStoppingCritera(const doublereal t,
                                     const doublereal delta_t,
                                     const doublereal* const y,
                                     const doublereal* const ydot);

    //! Return a vector of delta y's for calculation of the numerical Jacobian
    /*!
     *   There is a default algorithm provided.
     *
     *        delta_y[i] = atol[i] + 1.0E-6 ysoln[i]
     *        delta_y[i] = atol[i] + MAX(1.0E-6 ysoln[i] * 0.01 * solnWeights[i])
     *
     * @param t             Time                    (input)
     * @param y             Solution vector (input, do not modify)
     * @param ydot          Rate of change of solution vector. (input, do not modify)
     * @param delta_y       Value of the delta to be used in calculating the numerical Jacobian
     * @param solnWeights   Value of the solution weights that are used in determining convergence (default = 0)
     *
     * @return Returns a flag to indicate that operation is successful.
     *            1  Means a successful operation
     *           -0 or neg value Means an unsuccessful operation
     */
    virtual int
    calcDeltaSolnVariables(const doublereal t,
                           const doublereal* const y,
                           const doublereal* const ydot,
                           doublereal* const delta_y,
                           const doublereal* const solnWeights = 0);

    //!  Returns a vector of column scale factors that can be used to column scale Jacobians.
    /*!
     *  Default to yScales[] = 1.0
     *
     * @param t             Time                    (input)
     * @param y             Solution vector (input, do not modify)
     * @param y_old         Old Solution vector (input, do not modify)
     * @param yScales       Value of the column scales
     */
    virtual void calcSolnScales(const doublereal t, const doublereal* const y,
                                const doublereal* const y_old, doublereal* const yScales);

    //! This function may be used to create output at various points in the execution of an application.
    /*!
     *  @param ifunc     identity of the call
     *                          0  Initial call
     *                          1  Called at the end of every successful time step
     *                         -1  Called at the end of every unsuccessful time step
     *                          2  Called at the end of every call to integrateRJE()
     *
     * @param t             Time                    (input)
     * @param delta_t       The current value of the time step (input)
     * @param y             Solution vector (input, do not modify)
     * @param ydot          Rate of change of solution vector. (input)
     */
    virtual void user_out2(const int ifunc, const doublereal t,
                           const doublereal delta_t,
                           const doublereal* const y,
                           const doublereal* const ydot);

    //! This function may be used to create output at various points in the execution of an application.
    /*!
     *  This routine calls user_out2().
     *
     *  @param ifunc     identity of the call
     * @param t             Time                    (input)
     * @param y             Solution vector (input, do not modify)
     * @param ydot          Rate of change of solution vector. (input)
     */
    virtual void user_out(const int ifunc, const doublereal t,
                          const doublereal* y,
                          const doublereal* ydot);

    //! Multiply the matrix by another matrix that leads to better conditioning
    /*!
     *  Provide a left sided matrix that will multiply the current Jacobian, after scaling
     *  and lead to a better conditioned system.
     *  This routine is called just before the matrix is factored.
     *
     *  Original Problem:
     *        J delta_x = - Resid
     *
     *  New problem:
     *      M (J delta_x) = - M Resid
     *
     *  @param    matrix     Pointer to the current Jacobian (if zero, it's already been factored)
     *  @param    nrows      offsets for the matrix
     *  @param    rhs        residual vector. This also needs to be LHS multiplied by M
     *
     * @return Returns a flag to indicate that operation is successful.
     *            1  Means a successful operation
     *           -0 or neg value Means an unsuccessful operation
     */
    virtual int  matrixConditioning(doublereal* const matrix, const int nrows,
                                    doublereal* const rhs);

    //! Calculate an analytical Jacobian and the residual at the current time and values.
    /*!
     *  Only called if the jacFormation method is set to analytical
     *
     * @param t             Time                    (input)
     * @param delta_t       The current value of the time step (input)
     * @param cj            Coefficient of yprime used in the evaluation of the Jacobian
     * @param y             Solution vector (input, do not modify)
     * @param ydot          Rate of change of solution vector. (input, do not modify)
     * @param J             Reference to the SquareMatrix object to be calculated (output)
     * @param resid         Value of the residual that is computed (output)
     *
     * @return Returns a flag to indicate that operation is successful.
     *            1  Means a successful operation
     *           -0 or neg value Means an unsuccessful operation
     */
    virtual int evalJacobian(const doublereal t, const doublereal delta_t, doublereal cj,
                             const doublereal* const y, const doublereal* const ydot,
                             GeneralMatrix& J, doublereal* const resid);

    //! Calculate an analytical Jacobian and the residual at the current time and values.
    /*!
     *  Only called if the jacFormation method is set to analytical
     *
     * @param t             Time                    (input)
     * @param delta_t       The current value of the time step (input)
     * @param cj            Coefficient of yprime used in the evaluation of the Jacobian
     * @param y             Solution vector (input, do not modify)
     * @param ydot          Rate of change of solution vector. (input, do not modify)
     * @param jacobianColPts   Pointer  to the vector of pts to columns of the SquareMatrix
     *                         object to be calculated (output)
     * @param resid         Value of the residual that is computed (output)
     *
     * @return Returns a flag to indicate that operation is successful.
     *            1  Means a successful operation
     *           -0 or neg value Means an unsuccessful operation
     */
    virtual int evalJacobianDP(const doublereal t, const doublereal delta_t, doublereal cj,
                               const doublereal* const y,
                               const doublereal* const ydot,
                               doublereal* const* jacobianColPts,
                               doublereal* const resid);

protected:
    //! constant value of atol
    doublereal m_atol;

    //! Number of equations
    int neq_;
};
}

#endif