BandMatrix.h

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/**
 *  @file BandMatrix.h
 *   Declarations for the class BandMatrix
 *   which is a child class of GeneralMatrix for banded matrices handled by solvers
 *    (see class \ref numerics and \link Cantera::BandMatrix BandMatrix\endlink).
 */

// Copyright 2001  California Institute of Technology

#ifndef CT_BANDMATRIX_H
#define CT_BANDMATRIX_H

#include "cantera/base/ct_defs.h"
#include "ctlapack.h"
#include "cantera/base/utilities.h"
#include "cantera/base/ctexceptions.h"
#include "GeneralMatrix.h"

namespace Cantera
{

//!  A class for banded matrices, involving matrix inversion processes.
//!  The class is based upon the LAPACK banded storage matrix format.
/*!
 *  An important issue with this class is that it stores both the original data
 *  and the LU factorization of the data.  This means that the banded matrix typically
 *  will take up twice the room that it is expected to take.
 *
 *  QR factorizations of banded matrices are not included in the original LAPACK work.
 *  Add-ons are available. However, they are not included here. Instead we just use the
 *  stock LU decompositions.
 *
 *  This class is a derived class of the base class GeneralMatrix. However, within
 *  the oneD directory, the class is used as is, without reference to the GeneralMatrix
 *  base type.
 */
class BandMatrix : public GeneralMatrix
{

public:

    //! Base Constructor
    /*!
     * * Create an \c 0 by \c 0 matrix, and initialize all elements to \c 0.
     */
    BandMatrix();

    //! Creates a banded matrix and sets all elements to zero
    /*!
     *   Create an \c n by \c n  banded matrix, and initialize all elements to \c v.
     *
     * @param n   size of the square matrix
     * @param kl  band size on the lower portion of the matrix
     * @param ku  band size on the upper portion of the matrix
     * @param v   initial value of all matrix components.
     */
    BandMatrix(size_t n, size_t kl, size_t ku, doublereal v = 0.0);

    //! Copy constructor
    /*!
     *  @param y  Matrix to be copied
     */
    BandMatrix(const BandMatrix& y);

    //! assignment operator
    /*!
     * @param y  reference to the matrix to be copied
     */
    BandMatrix& operator=(const BandMatrix& y);

    //! Resize the matrix problem
    /*!
     *  All data is lost
     *
     * @param  n   size of the square matrix
     * @param kl  band size on the lower portion of the matrix
     * @param ku  band size on the upper portion of the matrix
     * @param v   initial value of all matrix components.
     */
    void resize(size_t n, size_t kl, size_t ku, doublereal v = 0.0);

    //! Fill or zero the matrix
    /*!
     *  @param v  Fill value, defaults to zero.
     */
    void bfill(doublereal v = 0.0);

    doublereal& operator()(size_t i, size_t j);
    doublereal operator()(size_t i, size_t j) const;

    //! Return a changeable reference to element (i,j).
    /*!
     *  Since this method may alter the element value, it may need to be refactored, so
     *  the flag m_factored is set to false.
     *
     *  @param i  row
     *  @param j  column
     *
     *  @return Returns a reference to the value of the matrix entry
     */
    doublereal& value(size_t i, size_t j);

    //! Return the value of element (i,j).
    /*!
     *   This method does not  alter the array.
     *  @param i  row
     *  @param j  column
     *
     *  @return Returns the value of the matrix entry
     */
    doublereal value(size_t i, size_t j) const;

    //! Returns the location in the internal 1D array corresponding to the (i,j) element in the banded array
    /*!
     *  @param i  row
     *  @param j  column
     *
     * @return  Returns the index of the matrix entry
     */
    size_t index(size_t i, size_t j) const;

    //! Return the value of the (i,j) element for (i,j) within the bandwidth.
    /*!
     *  For efficiency, this method does not check that (i,j) are within the bandwidth; it is up to the calling
     *  program to insure that this is true.
     *
     *   @param i  row
     *   @param j  column
     *
     *   @return   Returns the value of the matrix entry
     */
    doublereal _value(size_t i, size_t j) const;

    virtual size_t nRows() const;

    //! Return the size and structure of the matrix
    /*!
     * @param iStruct OUTPUT Pointer to a vector of ints that describe the structure of the matrix.
     *    istruct[0] = kl
     *    istruct[1] = ku
     *
     * @return  returns the number of rows and columns in the matrix.
     */
    virtual size_t nRowsAndStruct(size_t* const iStruct = 0) const;

    //! Number of columns
    size_t nColumns() const;

    //! Number of subdiagonals
    size_t nSubDiagonals() const;

    //! Number of superdiagonals
    size_t nSuperDiagonals() const;

    //! Return the number of rows of storage needed for the band storage
    size_t ldim() const;

    //! Return a reference to the pivot vector
    vector_int& ipiv();

    virtual void mult(const doublereal* b, doublereal* prod) const;
    virtual void leftMult(const doublereal* const b, doublereal* const prod) const;

    //! Perform an LU decomposition, the LAPACK routine DGBTRF is used.
    /*!
     * The factorization is saved in ludata.
     *
     * @return Return a success flag.
     *         0 indicates a success
     *         ~0  Some error occurred, see the LAPACK documentation
     */
    int factor();

    //! Solve the matrix problem Ax = b
    /*!
     *  @param b  INPUT rhs of the problem
     *  @param x  OUTPUT solution to the problem
     *
     * @return Return a success flag
     *          0 indicates a success
     *         ~0  Some error occurred, see the LAPACK documentation
     */
    int solve(const doublereal* const b, doublereal* const x);

    //! Solve the matrix problem Ax = b
    /*!
     *  @param b  INPUT rhs of the problem
     *            OUTPUT solution to the problem
     *
     * @return Return a success flag
     *          0 indicates a success
     *         ~0  Some error occurred, see the LAPACK documentation
     */
    int solve(doublereal* b);

    //! Returns an iterator for the start of the band storage data
    /*!
     *  Iterator points to the beginning of the data, and it is changeable.
     */
    virtual vector_fp::iterator begin();

    //! Returns an iterator for the end of the band storage data
    /*!
     *  Iterator points to the end of the data, and it is changeable.
     */
    vector_fp::iterator end();

    //! Returns a const iterator for the start of the band storage data
    /*!
     *  Iterator points to the beginning of the data, and it is not changeable.
     */
    vector_fp::const_iterator begin() const;

    //! Returns a const iterator for the end of the band storage data
    /*!
     *  Iterator points to the end of the data, and it is not changeable.
     */
    vector_fp::const_iterator end() const;

    virtual void zero();

    //! Factors the A matrix using the QR algorithm, overwriting A
    /*!
     * we set m_factored to 2 to indicate the matrix is now QR factored
     *
     * @return  Returns the info variable from lapack
     */
    virtual int factorQR();

    //! Returns an estimate of the inverse of the condition number for the matrix
    /*!
     *   The matrix must have been previously factored using the QR algorithm
     *
     * @return  returns the inverse of the condition number
     */
    virtual doublereal rcondQR();

    //! Returns an estimate of the inverse of the condition number for the matrix
    /*!
     *   The matrix must have been previously factored using the LU algorithm
     *
     * @param a1norm Norm of the matrix
     *
     * @return  returns the inverse of the condition number
     */
    virtual doublereal rcond(doublereal a1norm);

    //! Change the way the matrix is factored
    /*!
     *  @param fAlgorithm   integer
     *                   0 LU factorization
     *                   1 QR factorization
     */
    virtual void useFactorAlgorithm(int fAlgorithm);

    //! Returns the factor algorithm used
    /*!
     *     0 LU decomposition
     *     1 QR decomposition
     *
     * This routine will always return 0
     */
    virtual int factorAlgorithm() const;

    //! Returns the one norm of the matrix
    virtual doublereal oneNorm() const;

    virtual GeneralMatrix* duplMyselfAsGeneralMatrix() const;

    //! Report whether the current matrix has been factored.
    virtual bool factored() const;

    //! Return a pointer to the top of column j, column values are assumed to be contiguous in memory
    /*!
     *  The LAPACK bandstructure has column values which are contiguous in memory:
     *
     *  On entry, the matrix A in band storage, in rows KL+1 to
     *  2*KL+KU+1; rows 1 to KL of the array need not be set.
     *  The j-th column of A is stored in the j-th column of the
     *  array AB as follows:
     *  AB(KL + KU + 1 + i - j,j) = A(i,j) for max(1, j - KU) <= i <= min(m, j + KL)
     *
     *  This routine returns the position of AB(1,j) (fortran-1 indexing) in the above format
     *
     *  So to address the (i,j) position, you use the following indexing:
     *
     *     double *colP_j = matrix.ptrColumn(j);
     *     double a_i_j = colP_j[kl + ku + i - j];
     *
     *  @param j   Value of the column
     *
     *  @return  Returns a pointer to the top of the column
     */
    virtual doublereal* ptrColumn(size_t j);

    //! Return a vector of const pointers to the columns
    /*!
     *  Note the value of the pointers are protected by their being const.
     *  However, the value of the matrix is open to being changed.
     *
     *   @return returns a vector of pointers to the top of the columns
     *           of the matrices.
     */
    virtual doublereal* const* colPts();

    //! Copy the data from one array into another without doing any checking
    /*!
     *  This differs from the assignment operator as no resizing is done and memcpy() is used.
     *  @param y Array to be copied
     */
    virtual void copyData(const GeneralMatrix& y);

    //! Clear the factored flag
    virtual void clearFactorFlag();

    //! Check to see if we have any zero rows in the jacobian
    /*!
     *  This utility routine checks to see if any rows are zero.
     *  The smallest row is returned along with the largest coefficient in that row
     *
     * @param valueSmall  OUTPUT value of the largest coefficient in the smallest row
     *
     * @return index of the row that is most nearly zero
     */
    virtual size_t checkRows(doublereal& valueSmall) const;

    //! Check to see if we have any zero columns in the jacobian
    /*!
     *  This utility routine checks to see if any columns are zero.
     *  The smallest column is returned along with the largest coefficient in that column
     *
     * @param valueSmall  OUTPUT value of the largest coefficient in the smallest column
     *
     * @return index of the column that is most nearly zero
     */
    virtual size_t checkColumns(doublereal& valueSmall) const;

protected:

    //! Matrix data
    vector_fp data;

    //! Factorized data
    vector_fp ludata;

    //! Boolean indicating whether the matrix is factored
    bool m_factored;

    //! Number of rows and columns of the matrix
    size_t m_n;

    //! Number of subdiagonals of the matrix
    size_t m_kl;

    //! Number of super diagonals of the matrix
    size_t m_ku;

    //! value of zero
    doublereal m_zero;

    //! Pivot vector
    vector_int  m_ipiv;

    //! Vector of column pointers
    std::vector<doublereal*> m_colPtrs;

    //! Extra work array needed - size = n
    vector_int iwork_;

    //! Extra dp work array needed - size = 3n
    vector_fp work_;

private:

    //! Error function that gets called for unhandled cases
    /*!
     * @param msg String containing the message.
     */
    void err(const std::string& msg) const;
};

//! Utility routine to print out the matrix
/*!
 *  @param s  ostream to print the matrix out to
 *  @param m  Matrix to be printed
 *
 *  @return Returns a reference to the ostream
 */
std::ostream& operator<<(std::ostream& s, const BandMatrix& m);

}

#endif