//! @file SquareMatrix.cpp /* * 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. */ #include "cantera/base/stringUtils.h" #include "cantera/numerics/ctlapack.h" #include "cantera/numerics/SquareMatrix.h" using namespace std; namespace Cantera { SquareMatrix::SquareMatrix() : GeneralMatrix(0), a1norm_(0.0), useQR_(0) { } SquareMatrix::SquareMatrix(size_t n, doublereal v) : DenseMatrix(n, n, v), GeneralMatrix(0), a1norm_(0.0), useQR_(0) { } SquareMatrix::SquareMatrix(const SquareMatrix& y) : DenseMatrix(y), GeneralMatrix(0), a1norm_(y.a1norm_), useQR_(y.useQR_) { } SquareMatrix& SquareMatrix::operator=(const SquareMatrix& y) { if (&y == this) { return *this; } DenseMatrix::operator=(y); GeneralMatrix::operator=(y); a1norm_ = y.a1norm_; useQR_ = y.useQR_; return *this; } int SquareMatrix::solve(doublereal* b, size_t nrhs, size_t ldb) { if (useQR_) { return solveQR(b); } int info=0; // Check to see whether the matrix has been factored. if (!m_factored) { int retn = factor(); if (retn) { return retn; } } if (ldb == 0) { ldb = nColumns(); } // Solve the factored system ct_dgetrs(ctlapack::NoTranspose, static_cast(nRows()), nrhs, &*begin(), static_cast(nRows()), ipiv().data(), b, ldb, info); if (info != 0) { if (m_printLevel) { writelogf("SquareMatrix::solve(): DGETRS returned INFO = %d\n", info); } if (! m_useReturnErrorCode) { throw CanteraError("SquareMatrix::solve()", "DGETRS returned INFO = {}", info); } } return info; } void SquareMatrix::zero() { m_data.assign(m_data.size(), 0.0); } void SquareMatrix::resize(size_t n, size_t m, doublereal v) { DenseMatrix::resize(n, m, v); } void SquareMatrix::mult(const doublereal* b, doublereal* prod) const { DenseMatrix::mult(b, prod); } void SquareMatrix::mult(const DenseMatrix& b, DenseMatrix& prod) const { DenseMatrix::mult(b, prod); } void SquareMatrix::leftMult(const doublereal* const b, doublereal* const prod) const { DenseMatrix::leftMult(b, prod); } int SquareMatrix::factor() { if (useQR_) { return factorQR(); } a1norm_ = ct_dlange('1', m_nrows, m_nrows, &*begin(), m_nrows, 0); integer n = static_cast(nRows()); int info=0; m_factored = 1; ct_dgetrf(n, n, &*begin(), static_cast(nRows()), ipiv().data(), info); if (info != 0) { if (m_printLevel) { writelogf("SquareMatrix::factor(): DGETRS returned INFO = %d\n", info); } if (! m_useReturnErrorCode) { throw CanteraError("SquareMatrix::factor()", "DGETRS returned INFO = {}", info); } } return info; } void SquareMatrix::setFactorFlag() { m_factored = 1; } int SquareMatrix::factorQR() { if (tau.size() < m_nrows) { tau.resize(m_nrows, 0.0); work.resize(8 * m_nrows, 0.0); } a1norm_ = ct_dlange('1', m_nrows, m_nrows, &*begin(), m_nrows, work.data()); int info = 0; m_factored = 2; size_t lwork = work.size(); ct_dgeqrf(m_nrows, m_nrows, &*begin(), m_nrows, tau.data(), work.data(), lwork, info); if (info != 0) { if (m_printLevel) { writelogf("SquareMatrix::factorQR(): DGEQRF returned INFO = %d\n", info); } if (! m_useReturnErrorCode) { throw CanteraError("SquareMatrix::factorQR()", "DGEQRF returned INFO = {}", info); } } size_t lworkOpt = static_cast(work[0]); if (lworkOpt > lwork) { work.resize(lworkOpt); } return info; } int SquareMatrix::solveQR(doublereal* b) { int info=0; // Check to see whether the matrix has been factored. if (!m_factored) { int retn = factorQR(); if (retn) { return retn; } } size_t lwork = work.size(); if (lwork < m_nrows) { work.resize(8 * m_nrows, 0.0); lwork = 8 * m_nrows; } // Solve the factored system ct_dormqr(ctlapack::Left, ctlapack::Transpose, m_nrows, 1, m_nrows, &*begin(), m_nrows, tau.data(), b, m_nrows, work.data(), lwork, info); if (info != 0) { if (m_printLevel) { writelogf("SquareMatrix::solveQR(): DORMQR returned INFO = %d\n", info); } if (! m_useReturnErrorCode) { throw CanteraError("SquareMatrix::solveQR()", "DORMQR returned INFO = {}", info); } } size_t lworkOpt = static_cast(work[0]); if (lworkOpt > lwork) { work.resize(lworkOpt); } char dd = 'N'; ct_dtrtrs(ctlapack::UpperTriangular, ctlapack::NoTranspose, &dd, m_nrows, 1, &*begin(), m_nrows, b, m_nrows, info); if (info != 0) { if (m_printLevel) { writelogf("SquareMatrix::solveQR(): DTRTRS returned INFO = %d\n", info); } if (! m_useReturnErrorCode) { throw CanteraError("SquareMatrix::solveQR()", "DTRTRS returned INFO = {}", info); } } return info; } doublereal SquareMatrix::rcond(doublereal anorm) { if (iwork_.size() < m_nrows) { iwork_.resize(m_nrows); } if (work.size() <4 * m_nrows) { work.resize(4 * m_nrows); } doublereal rcond = 0.0; if (m_factored != 1) { throw CELapackError("SquareMatrix::rcond()", "matrix isn't factored correctly"); } int rinfo = 0; rcond = ct_dgecon('1', m_nrows, &*begin(), m_nrows, anorm, work.data(), iwork_.data(), rinfo); if (rinfo != 0) { if (m_printLevel) { writelogf("SquareMatrix::rcond(): DGECON returned INFO = %d\n", rinfo); } if (! m_useReturnErrorCode) { throw CanteraError("SquareMatrix::rcond()", "DGECON returned INFO = {}", rinfo); } } return rcond; } doublereal SquareMatrix::oneNorm() const { return a1norm_; } doublereal SquareMatrix::rcondQR() { if (iwork_.size() < m_nrows) { iwork_.resize(m_nrows); } if (work.size() <3 * m_nrows) { work.resize(3 * m_nrows); } doublereal rcond = 0.0; if (m_factored != 2) { throw CELapackError("SquareMatrix::rcondQR()", "matrix isn't factored correctly"); } int rinfo = 0; rcond = ct_dtrcon(0, ctlapack::UpperTriangular, 0, m_nrows, &*begin(), m_nrows, work.data(), iwork_.data(), rinfo); if (rinfo != 0) { if (m_printLevel) { writelogf("SquareMatrix::rcondQR(): DTRCON returned INFO = %d\n", rinfo); } if (! m_useReturnErrorCode) { throw CanteraError("SquareMatrix::rcondQR()", "DTRCON returned INFO = {}", rinfo); } } return rcond; } void SquareMatrix::useFactorAlgorithm(int fAlgorithm) { useQR_ = fAlgorithm; } int SquareMatrix::factorAlgorithm() const { return (int) useQR_; } doublereal* SquareMatrix::ptrColumn(size_t j) { return Array2D::ptrColumn(j); } size_t SquareMatrix::nRows() const { return m_nrows; } size_t SquareMatrix::nRowsAndStruct(size_t* const iStruct) const { return m_nrows; } GeneralMatrix* SquareMatrix::duplMyselfAsGeneralMatrix() const { return new SquareMatrix(*this); } vector_fp::iterator SquareMatrix::begin() { return m_data.begin(); } vector_fp::const_iterator SquareMatrix::begin() const { return m_data.begin(); } doublereal* const* SquareMatrix::colPts() { return DenseMatrix::colPts(); } size_t SquareMatrix::checkRows(doublereal& valueSmall) const { valueSmall = 1.0E300; size_t iSmall = npos; for (size_t i = 0; i < m_nrows; i++) { double valueS = 0.0; for (size_t j = 0; j < m_nrows; j++) { valueS = std::max(fabs(value(i,j)), valueS); } if (valueS < valueSmall) { iSmall = i; valueSmall = valueS; } } return iSmall; } size_t SquareMatrix::checkColumns(doublereal& valueSmall) const { valueSmall = 1.0E300; size_t jSmall = npos; for (size_t j = 0; j < m_nrows; j++) { double valueS = 0.0; for (size_t i = 0; i < m_nrows; i++) { valueS = std::max(fabs(value(i,j)), valueS); } if (valueS < valueSmall) { jSmall = j; valueSmall = valueS; } } return jSmall; } }