C++ DblMatrix::Invert方法代码示例

/**
  Get the UB matrix corresponding to the real space edge vectors a,b,c.
  The inverse of the matrix with vectors a,b,c as rows will be stored in UB.

  @param  UB      A 3x3 matrix that will be set to the UB matrix.
  @param  a_dir   The real space edge vector for side a of the unit cell
  @param  b_dir   The real space edge vector for side b of the unit cell
  @param  c_dir   The real space edge vector for side c of the unit cell

  @return true if UB was set to the new matrix and false if UB could not be
          set since the matrix with a,b,c as rows could not be inverted.
 */
bool OrientedLattice::GetUB(DblMatrix &UB, const V3D &a_dir, const V3D &b_dir,
                            const V3D &c_dir) {
  if (UB.numRows() != 3 || UB.numCols() != 3) {
    throw std::invalid_argument("Find_UB(): UB matrix NULL or not 3X3");
  }

  UB.setRow(0, a_dir);
  UB.setRow(1, b_dir);
  UB.setRow(2, c_dir);
  try {
    UB.Invert();
  } catch (...) {
    return false;
  }
  return true;
}

/**
  @param  inname       Name of workspace containing peaks
  @param  params       optimized cell parameters
  @param  out          residuals from optimization
*/
void OptimizeLatticeForCellType::optLattice(std::string inname,
                                            std::vector<double> &params,
                                            double *out) {
  PeaksWorkspace_sptr ws = boost::dynamic_pointer_cast<PeaksWorkspace>(
      AnalysisDataService::Instance().retrieve(inname));
  const std::vector<Peak> &peaks = ws->getPeaks();
  size_t n_peaks = ws->getNumberPeaks();
  std::vector<V3D> q_vector;
  std::vector<V3D> hkl_vector;

  for (size_t i = 0; i < params.size(); i++)
    params[i] = std::abs(params[i]);
  for (size_t i = 0; i < n_peaks; i++) {
    q_vector.push_back(peaks[i].getQSampleFrame());
    hkl_vector.push_back(peaks[i].getHKL());
  }

  Mantid::API::IAlgorithm_sptr alg = createChildAlgorithm("CalculateUMatrix");
  alg->setPropertyValue("PeaksWorkspace", inname);
  alg->setProperty("a", params[0]);
  alg->setProperty("b", params[1]);
  alg->setProperty("c", params[2]);
  alg->setProperty("alpha", params[3]);
  alg->setProperty("beta", params[4]);
  alg->setProperty("gamma", params[5]);
  alg->executeAsChildAlg();

  ws = alg->getProperty("PeaksWorkspace");
  OrientedLattice latt = ws->mutableSample().getOrientedLattice();
  DblMatrix UB = latt.getUB();
  DblMatrix A = aMatrix(params);
  DblMatrix Bc = A;
  Bc.Invert();
  DblMatrix U1_B1 = UB * A;
  OrientedLattice o_lattice;
  o_lattice.setUB(U1_B1);
  DblMatrix U1 = o_lattice.getU();
  DblMatrix U1_Bc = U1 * Bc;

  for (size_t i = 0; i < hkl_vector.size(); i++) {
    V3D error = U1_Bc * hkl_vector[i] - q_vector[i] / (2.0 * M_PI);
    out[i] = error.norm2();
  }

  return;
}

/** gets a vector in the horizontal plane, perpendicular to the beam direction
  when
  goniometers are at 0. Note, this vector is not unique, but all vectors can be
  obtaineb by multiplying with a scalar
  @return v :: V3D vector perpendicular to the beam direction, in the horizontal
  plane*/
Kernel::V3D OrientedLattice::getvVector() {
  V3D x(1, 0, 0);
  DblMatrix UBinv = UB;
  UBinv.Invert();
  return UBinv * x;
}

/** gets a vector along beam direction when goniometers are at 0. Note, this
  vector is not unique, but
  all vectors can be obtaineb by multiplying with a scalar
  @return u :: V3D vector along beam direction*/
Kernel::V3D OrientedLattice::getuVector() {
  V3D z(0, 0, 1);
  DblMatrix UBinv = UB;
  UBinv.Invert();
  return UBinv * z;
}

/** Calculate the hkl corresponding to a given Q-vector
 * @param Q :: Q-vector in $AA^-1 in the sample frame
 * @return a V3D with H,K,L
 */
V3D OrientedLattice::hklFromQ(const V3D &Q) const {
  DblMatrix UBinv = this->getUB();
  UBinv.Invert();
  V3D out = UBinv * Q / TWO_PI; // transform back to HKL
  return out;
}