From 7fef1b00513e769486123efa4e96b14eda04feb6 Mon Sep 17 00:00:00 2001
From: Ray Speth <speth@mit.edu>
Date: Mon, 24 Mar 2014 04:02:51 +0000
Subject: [PATCH] [Numerics] BandMatrix does not silently do LU when QR is
 specified

Change GeneralMatrix to allow derived classes to not implement QR
factorization. BandMatrix does not implement QR because this LAPACK
does not contain a QR algorithm for this matrix type.
---
 include/cantera/numerics/BandMatrix.h    | 33 ++----------------------
 include/cantera/numerics/GeneralMatrix.h | 13 +++++++---
 src/numerics/BandMatrix.cpp              | 17 ------------
 3 files changed, 12 insertions(+), 51 deletions(-)

diff --git a/include/cantera/numerics/BandMatrix.h b/include/cantera/numerics/BandMatrix.h
index 96cf60260..379373ff3 100644
--- a/include/cantera/numerics/BandMatrix.h
+++ b/include/cantera/numerics/BandMatrix.h
@@ -218,22 +218,6 @@ public:
 
     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
@@ -244,21 +228,8 @@ public:
      */
     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
-     */
+    //! Returns the factor algorithm used.  This method will always return 0
+    //! (LU) for band matrices.
     virtual int factorAlgorithm() const;
 
     //! Returns the one norm of the matrix
diff --git a/include/cantera/numerics/GeneralMatrix.h b/include/cantera/numerics/GeneralMatrix.h
index c59fcde46..226e7bd30 100644
--- a/include/cantera/numerics/GeneralMatrix.h
+++ b/include/cantera/numerics/GeneralMatrix.h
@@ -15,6 +15,7 @@
 #define CT_GENERALMATRIX_H
 
 #include "cantera/base/ct_defs.h"
+#include "cantera/base/ctexceptions.h"
 
 namespace Cantera
 {
@@ -77,7 +78,9 @@ public:
      *
      * @return  Returns the info variable from lapack
      */
-    virtual int factorQR() = 0;
+    virtual int factorQR() {
+        throw NotImplementedError("GeneralMatrix::factorQR");
+    }
 
     //! Returns an estimate of the inverse of the condition number for the matrix
     /*!
@@ -85,7 +88,9 @@ public:
      *
      * @return  returns the inverse of the condition number
      */
-    virtual doublereal rcondQR() = 0;
+    virtual doublereal rcondQR() {
+        throw NotImplementedError("GeneralMatrix::rcondQR");
+    }
 
     //! Returns an estimate of the inverse of the condition number for the matrix
     /*!
@@ -103,7 +108,9 @@ public:
      *                   0 LU factorization
      *                   1 QR factorization
      */
-    virtual void useFactorAlgorithm(int fAlgorithm) = 0;
+    virtual void useFactorAlgorithm(int fAlgorithm) {
+        throw NotImplementedError("GeneralMatrix::useFactorAlgorithm");
+    };
 
     //! Return the factor algorithm used
     virtual int factorAlgorithm() const = 0;
diff --git a/src/numerics/BandMatrix.cpp b/src/numerics/BandMatrix.cpp
index c7dc96be3..6f3f855c6 100644
--- a/src/numerics/BandMatrix.cpp
+++ b/src/numerics/BandMatrix.cpp
@@ -333,18 +333,6 @@ void BandMatrix::err(const std::string& msg) const
     throw CanteraError("BandMatrix() unimplemented function", msg);
 }
 
-int  BandMatrix::factorQR()
-{
-    factor();
-    return 0;
-}
-
-doublereal  BandMatrix::rcondQR()
-{
-    double a1norm = oneNorm();
-    return rcond(a1norm);
-}
-
 doublereal  BandMatrix::rcond(doublereal a1norm)
 {
     int printLevel = 0;
@@ -376,11 +364,6 @@ doublereal  BandMatrix::rcond(doublereal a1norm)
     return rcond;
 }
 
-void BandMatrix::useFactorAlgorithm(int fAlgorithm)
-{
-    // QR algorithm isn't implemented for banded matrix.
-}
-
 int BandMatrix::factorAlgorithm() const
 {
     return 0;