/** Do the initial copy of the data from the input to the output workspace for histogram workspaces. * Takes out the bin width if necessary. * @param inputWS The input workspace * @param outputWS The output workspace */ void ConvertUnits::fillOutputHist(const API::MatrixWorkspace_const_sptr inputWS, const API::MatrixWorkspace_sptr outputWS) { const int size = static_cast<int>(inputWS->blocksize()); // Loop over the histograms (detector spectra) Progress prog(this,0.0,0.2,m_numberOfSpectra); int64_t numberOfSpectra_i = static_cast<int64_t>(m_numberOfSpectra); // cast to make openmp happy PARALLEL_FOR2(inputWS,outputWS) for (int64_t i = 0; i < numberOfSpectra_i; ++i) { PARALLEL_START_INTERUPT_REGION // Take the bin width dependency out of the Y & E data if (m_distribution) { for (int j = 0; j < size; ++j) { const double width = std::abs( inputWS->dataX(i)[j+1] - inputWS->dataX(i)[j] ); outputWS->dataY(i)[j] = inputWS->dataY(i)[j]*width; outputWS->dataE(i)[j] = inputWS->dataE(i)[j]*width; } } else { // Just copy over outputWS->dataY(i) = inputWS->dataY(i); outputWS->dataE(i) = inputWS->dataE(i); } // Copy over the X data outputWS->setX( i, inputWS->refX(i) ); prog.report("Convert to " + m_outputUnit->unitID()); PARALLEL_END_INTERUPT_REGION } PARALLEL_CHECK_INTERUPT_REGION }
/** Execute the algorithm. */ void DampSq::exec() { // TODO Auto-generated execute stub // 1. Generate new workspace API::MatrixWorkspace_const_sptr isqspace = getProperty("InputWorkspace"); API::MatrixWorkspace_sptr osqspace = WorkspaceFactory::Instance().create(isqspace, 1, isqspace->size(), isqspace->size()); int mode = getProperty("Mode"); double qmax = getProperty("QMax"); if (mode < 1 || mode > 4) { g_log.error("Damp mode can only be 1, 2, 3, or 4"); return; } // 2. Get access to all const MantidVec& iQVec = isqspace->dataX(0); const MantidVec& iSVec = isqspace->dataY(0); const MantidVec& iEVec = isqspace->dataE(0); MantidVec& oQVec = osqspace->dataX(0); MantidVec& oSVec = osqspace->dataY(0); MantidVec& oEVec = osqspace->dataE(0); // 3. Calculation double dqmax = qmax - iQVec[0]; double damp; for (unsigned int i = 0; i < iQVec.size(); i ++) { // a) calculate damp coefficient switch (mode) { case 1: damp = dampcoeff1(iQVec[i], qmax, dqmax); break; case 2: damp = dampcoeff2(iQVec[i], qmax, dqmax);; break; case 3: damp = dampcoeff3(iQVec[i], qmax, dqmax);; break; case 4: damp = dampcoeff4(iQVec[i], qmax, dqmax);; break; default: damp = 0; break; } // b) calculate new S(q) oQVec[i] = iQVec[i]; oSVec[i] = 1 + damp*(iSVec[i]-1); oEVec[i] = damp*iEVec[i]; } // i // 4. Over setProperty("OutputWorkspace", osqspace); return; }