/usr/include/rdkit/Numerics/SquareMatrix.h is in librdkit-dev 201503-3.
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// Copyright (C) 2004-2006 Rational Discovery LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#ifndef __RD_SQUARE_MATRIX_H__
#define __RD_SQUARE_MATRIX_H__
#include "Matrix.h"
namespace RDNumeric {
template <typename TYPE> class SquareMatrix : public Matrix<TYPE> {
public:
//! brief Square matrix of size N
SquareMatrix() {};
explicit SquareMatrix(unsigned int N) : Matrix<TYPE>(N, N) {};
SquareMatrix(unsigned int N, TYPE val) : Matrix<TYPE>(N, N, val) {};
SquareMatrix(unsigned int N, typename Matrix<TYPE>::DATA_SPTR data) : Matrix<TYPE>(N, N, data) {};
//inline unsigned int size() const {
// return d_nRows;
//};
virtual SquareMatrix<TYPE>& operator*=(TYPE scale) {
Matrix<TYPE>::operator*=(scale);
return *this;
}
//! In place matrix multiplication
virtual SquareMatrix<TYPE> & operator*=(const SquareMatrix<TYPE> & B) {
CHECK_INVARIANT(this->d_nCols == B.numRows(), "Size mismatch during multiplication");
const TYPE *bData = B.getData();
TYPE *newData = new TYPE[this->d_dataSize];
unsigned int i, j, k;
unsigned int idA, idAt, idC, idCt, idB;
TYPE* data = this->d_data.get();
for (i = 0; i < this->d_nRows; i++) {
idA = i*this->d_nRows;
idC = idA;
for (j = 0; j < this->d_nCols; j++) {
idCt = idC + j;
newData[idCt] = (TYPE)(0.0);
for (k = 0; k < this->d_nCols; k++) {
idAt = idA + k;
idB = k*this->d_nRows + j;
newData[idCt] += (data[idAt]*bData[idB]);
}
}
}
boost::shared_array<TYPE> tsptr(newData);
this->d_data.swap(tsptr);
return (*this);
}
//! In place matrix transpose
virtual SquareMatrix<TYPE> &transposeInplace() {
unsigned int i,j;
unsigned int id1, id1t, id2;
TYPE temp;
TYPE *data = this->d_data.get();
for (i = 1; i < this->d_nRows; i++) {
id1 = i*this->d_nCols;
for (j = 0; j < i; j++) {
id1t = id1 + j;
id2 = j*this->d_nCols + i;
temp = data[id1t];
data[id1t] = data[id2];
data[id2] = temp;
}
}
return (*this);
}
};
typedef SquareMatrix<double> DoubleSquareMatrix;
}
#endif
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