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