Пример #1
0
double pickRandomDistMat(const BoundsMatrix &mmat,
                         RDNumeric::SymmMatrix<double> &distMat,
                         RDKit::double_source_type &rng) {
  // make sure the sizes match up
  unsigned int npt = mmat.numRows();
  CHECK_INVARIANT(npt == distMat.numRows(), "Size mismatch");

  double largestVal = -1.0;
  double *ddata = distMat.getData();
  for (unsigned int i = 1; i < npt; i++) {
    unsigned int id = i * (i + 1) / 2;
    for (unsigned int j = 0; j < i; j++) {
      double ub = mmat.getUpperBound(i, j);
      double lb = mmat.getLowerBound(i, j);
      CHECK_INVARIANT(ub >= lb, "");
      double rval = rng();
      // std::cerr<<i<<"-"<<j<<": "<<rval<<std::endl;
      double d = lb + (rval) * (ub - lb);
      ddata[id + j] = d;
      if (d > largestVal) {
        largestVal = d;
      }
    }
  }
  return largestVal;
}
Пример #2
0
  double pickRandomDistMat(const BoundsMatrix &mmat, 
                           RDNumeric::SymmMatrix<double> &distMat,
                           int seed) {
    // make sure the sizes match up
    unsigned int npt = mmat.numRows();
    CHECK_INVARIANT(npt == distMat.numRows(), "Size mismatch");

    RDKit::rng_type &generator = RDKit::getRandomGenerator();
    if (seed > 0) {
      generator.seed(seed);
    }

    double largestVal=-1.0;
    double *ddata = distMat.getData();
    for (unsigned int i = 1; i < npt; i++) {
      unsigned int id = i*(i+1)/2;
      for (unsigned int j = 0; j < i; j++) {
        double ub = mmat.getUpperBound(i,j);
        double lb = mmat.getLowerBound(i,j);
        CHECK_INVARIANT(ub >= lb, "");
        double rval = RDKit::getRandomVal();
        double d = lb + (rval)*(ub - lb);
        ddata[id+j] = d;
        if(d>largestVal){
          largestVal=d;
        }
      }
    }
    return largestVal;
  }
Пример #3
0
  void readFromFile(const std::ifstream& input_file) {
    std::vector<std::string> lines;
    std::string line;
    while(!input_file.eof()) { 
      std::getline(input_file, line);
      lines.push_back(line);
    }
    matrix.setDimensions(line.length(), lines.size());
    for (int i = 0; i < lines.size(); i++) {
      line = lines.at(i);
      for (int j = 0; j < line.length(); j++) {
        short value = (line.at(j) == 'o' ? 1 : 0);
        matrix.set(j, i, value);
      }
    }

  }
Пример #4
0
void test1() {
  // test triangle smoothing
  unsigned int npt = 5;
  double x = sqrt(3.0);
  BoundsMatrix *mmat = new BoundsMatrix(npt);

  mmat->setUpperBound(0, 1, 1.0);
  mmat->setLowerBound(0, 1, 1.0);
  mmat->setUpperBound(0, 2, x);
  mmat->setLowerBound(0, 2, x);
  mmat->setUpperBound(0, 3, 10.0);
  mmat->setLowerBound(0, 3, 0.0);
  mmat->setUpperBound(0, 4, 10.0);
  mmat->setLowerBound(0, 4, 0.0);
  mmat->setUpperBound(1, 2, 1.0);
  mmat->setLowerBound(1, 2, 1.0);
  mmat->setUpperBound(1, 3, x);
  mmat->setLowerBound(1, 3, x);
  mmat->setUpperBound(1, 4, 10.0);
  mmat->setLowerBound(1, 4, 0.0);
  mmat->setUpperBound(2, 3, 1.0);
  mmat->setLowerBound(2, 3, 1.0);
  mmat->setUpperBound(2, 4, x);
  mmat->setLowerBound(2, 4, x);
  mmat->setUpperBound(3, 4, 1.0);
  mmat->setLowerBound(3, 4, 1.0);

  BoundsMatPtr mptr(mmat);

  triangleSmoothBounds(mptr);
  CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(0, 1), 1.0, 0.001), "");
  CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(0, 1), 1.0, 0.001), "");
  CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(0, 2), 1.732, 0.001), "");
  CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(0, 2), 1.732, 0.001), "");
  CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(0, 3), 2.732, 0.001), "");
  CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(0, 3), 0.732, 0.001), "");
  CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(0, 4), 3.464, 0.001), "");
  CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(0, 4), 0.0, 0.001), "");
  CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(1, 2), 1.0, 0.001), "");
  CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(1, 2), 1.0, 0.001), "");
  CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(1, 3), 1.732, 0.001), "");
  CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(1, 3), 1.732, 0.001), "");
  CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(1, 4), 2.732, 0.001), "");
  CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(1, 4), 0.732, 0.001), "");
  CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(2, 3), 1.0, 0.001), "");
  CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(2, 3), 1.0, 0.001), "");
  CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(2, 4), 1.732, 0.001), "");
  CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(2, 4), 1.732, 0.001), "");
  CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(3, 4), 1.0, 0.001), "");
  CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(3, 4), 1.0, 0.001), "");

  DoubleSymmMatrix dmat(npt, 0.0);
  RDKit::rng_type generator(42u);
  generator.seed(100);
  RDKit::uniform_double distrib(0, 1.0);
  RDKit::double_source_type rng(generator, distrib);
  pickRandomDistMat(*mmat, dmat, rng);

  double sumElem = 0.0;
  for (unsigned int i = 0; i < dmat.getDataSize(); i++) {
    sumElem += dmat.getData()[i];
  }
  CHECK_INVARIANT(RDKit::feq(sumElem, 14.3079, 0.001), "");
}
Пример #5
0
 unsigned int dimy() {
   return matrix.dimy();
 }
Пример #6
0
 void markLand(unsigned int x, unsigned int y) {
   matrix.set(x, y, 100);
 }