diff --git a/Framework/Crystal/src/LoadHKL.cpp b/Framework/Crystal/src/LoadHKL.cpp
index 2111cecc41ce5243eedbf50c34debace0153bcd5..07a9ba69940a1007e9303ab8f24bbe4b25d567ed 100644
--- a/Framework/Crystal/src/LoadHKL.cpp
+++ b/Framework/Crystal/src/LoadHKL.cpp
@@ -27,7 +27,7 @@ void LoadHKL::init() {
FileProperty::Load, ".hkl"),
"Path to an hkl file to save.");
- declareProperty(make_unique<WorkspaceProperty<PeaksWorkspace>>(
+ declareProperty(make_unique<WorkspaceProperty<PeaksWorkspace> >(
"OutputWorkspace", "", Direction::Output),
"Name of the output workspace.");
}
@@ -84,17 +84,19 @@ void LoadHKL::exec() {
double SigI = std::stod(line.substr(20, 8));
double wl = std::stod(line.substr(32, 8));
double tbar, trans, scattering;
- int run, bank;
+ int run, bank, seqNum;
if (cosines) {
tbar = std::stod(line.substr(40, 8)); // tbar
run = std::stoi(line.substr(102, 6));
trans = std::stod(line.substr(114, 7)); // transmission
+ seqNum = std::stoi(line.substr(109, 7));
bank = std::stoi(line.substr(121, 4));
scattering = std::stod(line.substr(125, 9));
} else {
tbar = std::stod(line.substr(40, 7)); // tbar
run = std::stoi(line.substr(47, 7));
trans = std::stod(line.substr(61, 7)); // transmission
+ seqNum = std::stoi(line.substr(54, 7));
bank = std::stoi(line.substr(68, 4));
scattering = std::stod(line.substr(72, 9));
}
@@ -115,6 +117,7 @@ void LoadHKL::exec() {
peak.setIntensity(Inti);
peak.setSigmaIntensity(SigI);
peak.setRunNumber(run);
+ peak.setPeakNumber(seqNum);
std::ostringstream oss;
oss << "bank" << bank;
std::string bankName = oss.str();
@@ -155,9 +158,8 @@ void LoadHKL::exec() {
radius1 = x1;
else if (x2 > 0)
radius1 = x2;
- double frac =
- theta -
- static_cast<double>(static_cast<int>(theta / 5.)) * 5.; // theta%5.
+ double frac = theta - static_cast<double>(static_cast<int>(theta / 5.)) *
+ 5.; // theta%5.
frac = frac / 5.;
radius = radius * (1 - frac) + radius1 * frac;
radius /= mu1;
diff --git a/Framework/Crystal/src/SortHKL.cpp b/Framework/Crystal/src/SortHKL.cpp
index 9acce25892ac0921173f20b7074f0f1cedea8f41..7fe77bd1ecf69b283ad1bd45d65a60ddc32e7368 100644
--- a/Framework/Crystal/src/SortHKL.cpp
+++ b/Framework/Crystal/src/SortHKL.cpp
@@ -38,7 +38,7 @@ SortHKL::SortHKL() {
SortHKL::~SortHKL() = default;
void SortHKL::init() {
- declareProperty(make_unique<WorkspaceProperty<PeaksWorkspace>>(
+ declareProperty(make_unique<WorkspaceProperty<PeaksWorkspace> >(
"InputWorkspace", "", Direction::Input),
"An input PeaksWorkspace with an instrument.");
@@ -60,31 +60,31 @@ void SortHKL::init() {
boost::make_shared<StringListValidator>(centeringOptions),
"Appropriate lattice centering for the peaks.");
- declareProperty(make_unique<WorkspaceProperty<PeaksWorkspace>>(
+ declareProperty(make_unique<WorkspaceProperty<PeaksWorkspace> >(
"OutputWorkspace", "", Direction::Output),
"Output PeaksWorkspace");
declareProperty("OutputChi2", 0.0, "Chi-square is available as output",
Direction::Output);
- declareProperty(make_unique<WorkspaceProperty<ITableWorkspace>>(
+ declareProperty(make_unique<WorkspaceProperty<ITableWorkspace> >(
"StatisticsTable", "StatisticsTable", Direction::Output),
"An output table workspace for the statistics of the peaks.");
- declareProperty(make_unique<PropertyWithValue<std::string>>(
+ declareProperty(make_unique<PropertyWithValue<std::string> >(
"RowName", "Overall", Direction::Input),
"name of row");
declareProperty("Append", false,
"Append to output table workspace if true.\n"
"If false, new output table workspace (default).");
- std::vector<std::string> equivTypes{"Mean", "Median"};
+ std::vector<std::string> equivTypes{ "Mean", "Median" };
declareProperty("EquivalentIntensities", equivTypes[0],
boost::make_shared<StringListValidator>(equivTypes),
"Replace intensities by mean(default), "
"or median.");
- declareProperty(Kernel::make_unique<PropertyWithValue<double>>(
+ declareProperty(Kernel::make_unique<PropertyWithValue<double> >(
"SigmaCritical", 3.0, Direction::Input),
"Removes peaks whose intensity deviates more than "
"SigmaCritical from the mean (or median).");
declareProperty(
- make_unique<WorkspaceProperty<MatrixWorkspace>>(
+ make_unique<WorkspaceProperty<MatrixWorkspace> >(
"EquivalentsWorkspace", "EquivalentIntensities", Direction::Output),
"Output Equivalent Intensities");
}
@@ -128,11 +128,11 @@ void SortHKL::exec() {
auto wavelengths = unique.second.getWavelengths();
auto intensities = unique.second.getIntensities();
auto sigmas = unique.second.getSigmas();
- // std::cout << "HKL " << unique.second.getHKL() << "\n";
- // std::cout << "Intensities ";
- // for (const auto &e : intensities)
- // std::cout << e << " ";
- // std::cout << "\n";
+ g_log.debug() << "HKL " << unique.second.getHKL() << "\n";
+ g_log.debug() << "Intensities ";
+ for (const auto &e : intensities)
+ g_log.debug() << e << " ";
+ g_log.debug() << "\n";
auto zScores = Kernel::getWeightedZscore(intensities, sigmas);
if (zScores.size() > maxPeaks)
maxPeaks = zScores.size();
@@ -143,8 +143,8 @@ void SortHKL::exec() {
Kernel::getStatistics(outliersRemoved.getIntensities(),
StatOptions::Mean | StatOptions::Median);
- // std::cout << "Mean = " << intensityStatistics.mean
- //<< " Median = " << intensityStatistics.median << "\n";
+ g_log.debug() << "Mean = " << intensityStatistics.mean
+ << " Median = " << intensityStatistics.median << "\n";
// sort wavelengths & intensities
for (size_t i = 0; i < wavelengths.size(); i++) {
size_t i0 = i;
@@ -161,7 +161,7 @@ void SortHKL::exec() {
intensities[i0] = intensities[i];
intensities[i] = temp;
}
- // std::cout << "Zscores ";
+ g_log.debug() << "Zscores ";
for (size_t i = 0; i < std::min(zScores.size(), static_cast<size_t>(20));
++i) {
UniqX[i] = wavelengths[i];
@@ -172,14 +172,14 @@ void SortHKL::exec() {
UniqE[i] = intensityStatistics.mean - intensities[i];
else
UniqE[i] = intensityStatistics.median - intensities[i];
- // std::cout << zScores[i] << " ";
+ g_log.debug() << zScores[i] << " ";
}
for (size_t i = zScores.size(); i < 20; ++i) {
UniqX[i] = wavelengths[zScores.size() - 1];
UniqY[i] = intensities[zScores.size() - 1];
UniqE[i] = 0.0;
}
- // std::cout << "\n";
+ g_log.debug() << "\n";
}
}
@@ -229,10 +229,9 @@ SortHKL::getNonZeroPeaks(const std::vector<Peak> &inputPeaks) const {
std::remove_copy_if(inputPeaks.begin(), inputPeaks.end(),
std::back_inserter(peaks), [](const Peak &peak) {
- return peak.getIntensity() <= 0.0 ||
- peak.getSigmaIntensity() <= 0.0 ||
- peak.getHKL() == V3D(0, 0, 0);
- });
+ return peak.getIntensity() <= 0.0 || peak.getSigmaIntensity() <= 0.0 ||
+ peak.getHKL() == V3D(0, 0, 0);
+ });
return peaks;
}
@@ -331,9 +330,9 @@ SortHKL::getStatisticsTable(const std::string &name) const {
/// Inserts statistics the supplied PeaksStatistics-objects into the supplied
/// TableWorkspace.
-void SortHKL::insertStatisticsIntoTable(
- const ITableWorkspace_sptr &table,
- const PeaksStatistics &statistics) const {
+void
+SortHKL::insertStatisticsIntoTable(const ITableWorkspace_sptr &table,
+ const PeaksStatistics &statistics) const {
if (!table) {
throw std::runtime_error("Can't store statistics into Null-table.");
}
@@ -367,8 +366,9 @@ PeaksWorkspace_sptr SortHKL::getOutputPeaksWorkspace(
/// Sorts the peaks in the workspace by H, K and L.
void SortHKL::sortOutputPeaksByHKL(IPeaksWorkspace_sptr outputPeaksWorkspace) {
// Sort by HKL
- std::vector<std::pair<std::string, bool>> criteria{
- {"H", true}, {"K", true}, {"L", true}};
+ std::vector<std::pair<std::string, bool> > criteria{ { "H", true },
+ { "K", true },
+ { "L", true } };
outputPeaksWorkspace->sort(criteria);
}
diff --git a/Framework/DataObjects/src/Peak.cpp b/Framework/DataObjects/src/Peak.cpp
index 1e2780ee819d69d61813bd8801d3048e55e5a05b..c73d1b0ae3206a6250e7915f33333daa4233a591 100644
--- a/Framework/DataObjects/src/Peak.cpp
+++ b/Framework/DataObjects/src/Peak.cpp
@@ -893,6 +893,7 @@ void Peak::setCol(int m_col) { this->m_col = m_col; }
* @param m_peakNumber :: unique peak number value */
void Peak::setPeakNumber(int m_peakNumber) {
this->m_peakNumber = m_peakNumber;
+ std::cout << this->m_peakNumber << " " << m_peakNumber << "\n";
}
// -------------------------------------------------------------------------------------
diff --git a/Framework/DataObjects/src/PeakColumn.cpp b/Framework/DataObjects/src/PeakColumn.cpp
index fdee8ab4ea91f2ca52c37206d79674c3cf89a59e..b80c9a8bc5ac61bb699b9f75020365ed1f97c483 100644
--- a/Framework/DataObjects/src/PeakColumn.cpp
+++ b/Framework/DataObjects/src/PeakColumn.cpp
@@ -293,6 +293,8 @@ const void *PeakColumn::void_pointer(size_t index) const {
&value); // Given a pointer it will return a pointer
} else if (m_name == "RunNumber") {
value = peak.getRunNumber();
+ } else if (m_name == "PeakNumber") {
+ value = peak.getPeakNumber();
return boost::get<int>(&value);
} else if (m_name == "DetID") {
value = peak.getDetectorID();