SquareMatrix.h

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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.
//
#include <RDGeneral/export.h>
#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) {}
 
  SquareMatrix(const SquareMatrix &B) = default;
  SquareMatrix(SquareMatrix<TYPE> &&B) = default;
  SquareMatrix &operator=(const SquareMatrix<TYPE> &B) = default;
  SquareMatrix &operator=(SquareMatrix<TYPE> &&B) = default;
  ~SquareMatrix() = default;
 
  SquareMatrix<TYPE> &operator*=(TYPE scale) override {
    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;
}  // namespace RDNumeric
 
#endif