rdkit/Code/Numerics/testMatrices.cpp

// $Id$
//
//  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 "Matrix.h"
#include "SquareMatrix.h"
#include "SymmMatrix.h"
#include <iostream>
#include <RDGeneral/Invariant.h>
#include <RDGeneral/RDLog.h>
#include <math.h>
#include <RDGeneral/utils.h>

using namespace RDNumeric;

void test1Vector() {
  Vector<double> v1(3, 1.0);
  v1.setVal(0, 2.0);
  v1.setVal(2, -4.0);
  CHECK_INVARIANT(RDKit::feq(v1.normL1(), 7.0), "");
  CHECK_INVARIANT(RDKit::feq(v1.normLinfinity(), 4.0), "");
  CHECK_INVARIANT(RDKit::feq(v1.normL2(), sqrt(21.0)), "");

  v1.setVal(1, 2.0);
  CHECK_INVARIANT(RDKit::feq(v1.getVal(1), 2.0), "");
  CHECK_INVARIANT(RDKit::feq(v1.normL1(), 8.0), "");

  double *data = new double[3];
  data[0] = 1.0;
  data[1] = 2.0;
  data[2] = 3.0;
  Vector<double>::DATA_SPTR sdata(data);
  Vector<double> *v2 = new Vector<double>(3, sdata);
  CHECK_INVARIANT(RDKit::feq(v2->normL1(), 6.0), "");
  Vector<double> v3(v1);
  unsigned int i;
  for (i = 0; i < v1.size(); i++) {
    CHECK_INVARIANT(RDKit::feq(v1.getVal(i), v3.getVal(i)), "");
  }

  delete v2;
  // delete [] data;

  Vector<double> vr1(5);
  Vector<double> vr2(5);
  vr1.setToRandom();
  CHECK_INVARIANT(RDKit::feq(vr1.normL2(), 1.0), "");
  vr2.setToRandom(120);
  CHECK_INVARIANT(RDKit::feq(vr2.normL2(), 1.0), "");
}

void test2Matrix() {
  Matrix<double> A(2, 3);
  A.setVal(0, 0, 1.0);
  A.setVal(0, 1, 0.5);
  A.setVal(0, 2, 2.0);
  A.setVal(1, 0, 0.5);
  A.setVal(1, 1, 1.0);
  A.setVal(1, 2, 3.0);

  Vector<double> v1(3, 1.0);
  v1.setVal(1, 2.0);
  v1.setVal(2, 3.0);

  Vector<double> v2(2);
  multiply(A, v1, v2);
  CHECK_INVARIANT(RDKit::feq(v2.getVal(0), 8.0), "");
  CHECK_INVARIANT(RDKit::feq(v2.getVal(1), 11.5), "");

  double *data = A.getData();
  data[2] = 3.0;
  CHECK_INVARIANT(RDKit::feq(A.getVal(0, 2), 3.0), "");
  multiply(A, v1, v2);
  CHECK_INVARIANT(RDKit::feq(v2.getVal(0), 11.0), "");
  CHECK_INVARIANT(RDKit::feq(v2.getVal(1), 11.5), "");

  data = new double[6];
  Matrix<double> *B = new Matrix<double>(2, 3, Matrix<double>::DATA_SPTR(data));
  Matrix<double> E(A);  //(*B) = A;
  multiply(E, v1, v2);
  CHECK_INVARIANT(RDKit::feq(v2.getVal(0), 11.0), "");
  CHECK_INVARIANT(RDKit::feq(v2.getVal(1), 11.5), "");
  delete B;
  // delete [] data;

  Matrix<double> D(3, 2);
  A.transpose(D);
  Matrix<double> C(2, 2);
  multiply(A, D, C);

  CHECK_INVARIANT(RDKit::feq(C.getVal(0, 0), 10.25), "");
  CHECK_INVARIANT(RDKit::feq(C.getVal(0, 1), 10), "");
  CHECK_INVARIANT(RDKit::feq(C.getVal(1, 0), 10), "");
  CHECK_INVARIANT(RDKit::feq(C.getVal(1, 1), 10.25), "");
}

void test3SquareMatrix() {
  SquareMatrix<double> A(2);
  A.setVal(0, 0, 1.0);
  A.setVal(0, 1, 2.0);
  A.setVal(1, 0, 3.0);
  A.setVal(1, 1, 4.0);
  SquareMatrix<double> B(A), C(2);

  multiply(A, B, C);
  CHECK_INVARIANT(RDKit::feq(C.getVal(0, 0), 7.0), "");
  CHECK_INVARIANT(RDKit::feq(C.getVal(0, 1), 10.0), "");
  CHECK_INVARIANT(RDKit::feq(C.getVal(1, 0), 15.0), "");
  CHECK_INVARIANT(RDKit::feq(C.getVal(1, 1), 22.0), "");
  B *= A;
  CHECK_INVARIANT(RDKit::feq(B.getVal(0, 0), 7.0), "");
  CHECK_INVARIANT(RDKit::feq(B.getVal(0, 1), 10.0), "");
  CHECK_INVARIANT(RDKit::feq(B.getVal(1, 0), 15.0), "");
  CHECK_INVARIANT(RDKit::feq(B.getVal(1, 1), 22.0), "");

  double *data = new double[4];
  data[0] = 1.0;
  data[1] = 2.0;
  data[2] = 3.0;
  data[3] = 4.0;
  SquareMatrix<double> *D =
      new SquareMatrix<double>(2, Matrix<double>::DATA_SPTR(data));
  SquareMatrix<double> E(*D);
  multiply((*D), E, A);

  unsigned int i, j;
  for (i = 0; i < 2; i++) {
    for (j = 0; j < 2; j++) {
      CHECK_INVARIANT(RDKit::feq(B.getVal(i, j), A.getVal(i, j)), "");
    }
  }
  D->transposeInplace();
  CHECK_INVARIANT(RDKit::feq(D->getVal(0, 0), 1.0), "");
  CHECK_INVARIANT(RDKit::feq(D->getVal(0, 1), 3.0), "");
  CHECK_INVARIANT(RDKit::feq(D->getVal(1, 0), 2.0), "");
  CHECK_INVARIANT(RDKit::feq(D->getVal(1, 1), 4.0), "");
  delete D;
  // delete [] data;
}

void test4SymmMatrix() {
  SymmMatrix<double> A(3);
  A.setVal(0, 0, 1.0);
  A.setVal(0, 1, 2.0);
  A.setVal(1, 0, 2.0);
  A.setVal(1, 1, 1.0);
  A.setVal(1, 2, 3.0);
  A.setVal(2, 1, 3.0);
  A.setVal(2, 0, 1.5);
  A.setVal(0, 2, 1.5);
  A.setVal(2, 2, 1.0);

  SymmMatrix<double> B(A);
  SymmMatrix<double> C(3);

  multiply(A, B, C);

  B *= A;
  unsigned int i, j;
  for (i = 0; i < 3; i++) {
    for (j = 0; j < 3; j++) {
      CHECK_INVARIANT(RDKit::feq(B.getVal(i, j), C.getVal(i, j)), "");
    }
  }

  Vector<double> x(3), y(3);
  x.setVal(0, 1.0);
  x.setVal(1, 2.0);
  x.setVal(2, 3.0);

  multiply(A, x, y);

  CHECK_INVARIANT(RDKit::feq(y.getVal(0), 9.5), "");
  CHECK_INVARIANT(RDKit::feq(y.getVal(1), 13.0), "");
  CHECK_INVARIANT(RDKit::feq(y.getVal(2), 10.5), "");

  CHECK_INVARIANT(A.getDataSize() == 6, "");
  A.setToIdentity();
  for (i = 0; i < 3; i++) {
    for (j = 0; j < 3; j++) {
      if (i != j) {
        CHECK_INVARIANT(RDKit::feq(A.getVal(i, j), 0.0, 0.000001), "");
      } else {
        CHECK_INVARIANT(RDKit::feq(A.getVal(i, j), 1.0, 0.000001), "");
      }
    }
  }
}

int main() {
  RDLog::InitLogs();

  BOOST_LOG(rdErrorLog) << "-----------------------------------------\n";
  BOOST_LOG(rdErrorLog) << "Testing RDNumerics: vectors and matrices Code\n";

  BOOST_LOG(rdErrorLog) << "---------------------------------------\n";
  BOOST_LOG(rdErrorLog) << "\t test1Vector\n";
  test1Vector();

  BOOST_LOG(rdErrorLog) << "---------------------------------------\n";
  BOOST_LOG(rdErrorLog) << "\t test2Matrix\n";
  test2Matrix();

  BOOST_LOG(rdErrorLog) << "---------------------------------------\n";
  BOOST_LOG(rdErrorLog) << "\t test3SquareMatrix\n";
  test3SquareMatrix();

  BOOST_LOG(rdErrorLog) << "---------------------------------------\n";
  BOOST_LOG(rdErrorLog) << "\t test4SymmMatrix\n";
  test4SymmMatrix();
  return 0;
}