diff --git a/qt/scientific_interfaces/General/MantidEV.cpp b/qt/scientific_interfaces/General/MantidEV.cpp
index 0a02fe491a6316aa24e8c26e5e284260b4ac1ec1..0409e634d4553764075d80a3fd4874077c15f821 100644
--- a/qt/scientific_interfaces/General/MantidEV.cpp
+++ b/qt/scientific_interfaces/General/MantidEV.cpp
@@ -312,6 +312,9 @@ void MantidEV::initLayout() {
QObject::connect(m_uiForm.SelectCellOfType_rbtn, SIGNAL(toggled(bool)), this,
SLOT(setEnabledSetCellTypeParams_slot(bool)));
+ QObject::connect(m_uiForm.CreateHKLWorkspace_ckbx, SIGNAL(clicked(bool)), this,
+ SLOT(setEnabledCreateHKLWorkspaceParams_slot(bool)));
+
QObject::connect(m_uiForm.SelectCellWithForm_rbtn, SIGNAL(toggled(bool)),
this, SLOT(setEnabledSetCellFormParams_slot(bool)));
@@ -452,6 +455,7 @@ void MantidEV::setDefaultState_slot() {
m_uiForm.BestCellOnly_ckbx->setChecked(true);
m_uiForm.AllowPermutations_ckbx->setChecked(true);
m_uiForm.SelectCellOfType_rbtn->setChecked(false);
+ m_uiForm.CreateHKLWorkspace_ckbx->setChecked(false);
m_uiForm.CellType_cmbx->setCurrentIndex(0);
m_uiForm.CellCentering_cmbx->setCurrentIndex(0);
m_uiForm.SelectCellWithForm_rbtn->setChecked(false);
@@ -952,6 +956,7 @@ void MantidEV::chooseCell_slot() {
bool show_cells = m_uiForm.ShowPossibleCells_rbtn->isChecked();
bool select_cell_type = m_uiForm.SelectCellOfType_rbtn->isChecked();
+ bool create_hkl_workspace = m_uiForm.CreateHKLWorkspace_ckbx->isChecked();
bool select_cell_form = m_uiForm.SelectCellWithForm_rbtn->isChecked();
bool allow_perm = m_uiForm.AllowPermutations_ckbx->isChecked();
@@ -998,6 +1003,20 @@ void MantidEV::chooseCell_slot() {
m_uiForm.SelectEventWorkspace_ledt->text().trimmed().toStdString();
worker->copyLattice(peaks_ws_name, md_ws_name, event_ws_name);
}
+
+ if (create_hkl_workspace) { // Try to create the HKL md_workspace.
+ double minQ;
+ getDouble(m_uiForm.MinMagQ_ledt, minQ);
+
+ double maxQ;
+ getDouble(m_uiForm.MaxMagQ_ledt, maxQ);
+
+ std::string md_ws_name =
+ m_uiForm.MDworkspace_ledt->text().trimmed().toStdString();
+ std::string ev_ws_name =
+ m_uiForm.SelectEventWorkspace_ledt->text().trimmed().toStdString();
+ worker->convertToHKL(ev_ws_name, md_ws_name, minQ, maxQ);
+ }
}
/**
@@ -2020,6 +2039,8 @@ void MantidEV::saveSettings(const std::string &filename) {
m_uiForm.AllowPermutations_ckbx->isChecked());
state->setValue("SelectCellOfType_rbtn",
m_uiForm.SelectCellOfType_rbtn->isChecked());
+ state->setValue("CreateHKLWorkspace_ckbx",
+ m_uiForm.CreateHKLWorkspace_ckbx->isChecked());
state->setValue("CellType_cmbx", m_uiForm.CellType_cmbx->currentIndex());
state->setValue("CellCentering_cmbx",
m_uiForm.CellCentering_cmbx->currentIndex());
@@ -2157,6 +2178,7 @@ void MantidEV::loadSettings(const std::string &filename) {
restore(state, "BestCellOnly_ckbx", m_uiForm.BestCellOnly_ckbx);
restore(state, "AllowPermutations_ckbx", m_uiForm.AllowPermutations_ckbx);
restore(state, "SelectCellOfType_rbtn", m_uiForm.SelectCellOfType_rbtn);
+ restore(state, "CreateHKLWorkspace_ckbx", m_uiForm.CreateHKLWorkspace_ckbx);
restore(state, "CellType_cmbx", m_uiForm.CellType_cmbx);
restore(state, "CellCentering_cmbx", m_uiForm.CellCentering_cmbx);
restore(state, "SelectCellWithForm_rbtn", m_uiForm.SelectCellWithForm_rbtn);
diff --git a/qt/scientific_interfaces/General/MantidEV.ui b/qt/scientific_interfaces/General/MantidEV.ui
index f4074ca5c2cf490283a3ff1590a9e7b9d14353f8..c8ae7ae74c628e248e5d708fd847ea70666421e5 100644
--- a/qt/scientific_interfaces/General/MantidEV.ui
+++ b/qt/scientific_interfaces/General/MantidEV.ui
@@ -2493,6 +2493,16 @@
</item>
</layout>
</item>
+ <item>
+ <widget class="QCheckBox" name="CreateHKLWorkspace_ckbx">
+ <property name="toolTip">
+ <string>Convert the event workspace after cell is chosen into a HKL MD Workspace.</string>
+ </property>
+ <property name="text">
+ <string>Create HKL MD Workspace</string>
+ </property>
+ </widget>
+ </item>
<item>
<spacer name="verticalSpacer_4">
<property name="orientation">
diff --git a/qt/scientific_interfaces/General/MantidEVWorker.cpp b/qt/scientific_interfaces/General/MantidEVWorker.cpp
index eb74d337ce8dfc81a2bcc3abcb963406a092841c..46d67b31833ccf369825c3e398ea7ff6de35d33d 100644
--- a/qt/scientific_interfaces/General/MantidEVWorker.cpp
+++ b/qt/scientific_interfaces/General/MantidEVWorker.cpp
@@ -247,6 +247,79 @@ bool MantidEVWorker::loadAndConvertToMD(
return true;
}
+/**
+ * Take the specified EventWorkspace
+ * and convert it to the specified MD workspace.
+ *
+ * @param ev_ws_name Name of the event workspace to create
+ * @param md_ws_name Name of the MD workspace to create
+ * @param minQ The smallest value of any component
+ * of Q to include.
+ * @param maxQ The largest absolute value of any component
+ * of Q to include. When ConvertToMD is called,
+ * @param do_lorentz_corr Set true to do the Lorentz correction when
+ * converting to reciprocal space.
+ *
+ * @return true if the file was loaded and MD workspace was
+ * successfully created.
+ */
+bool MantidEVWorker::convertToHKL(
+ const std::string &ev_ws_name,
+ const std::string &md_ws_name, const double minQ,
+ const double maxQ) {
+ try {
+ IAlgorithm_sptr alg;
+ const auto &ADS = AnalysisDataService::Instance();
+ Mantid::API::MatrixWorkspace_sptr ev_ws =
+ ADS.retrieveWS<MatrixWorkspace>(ev_ws_name);
+ Mantid::Geometry::OrientedLattice o_lattice =
+ ev_ws->mutableSample().getOrientedLattice();
+ V3D h = o_lattice.hklFromQ(V3D(maxQ,0,0));
+ V3D k = o_lattice.hklFromQ(V3D(0,maxQ,0));
+ V3D l = o_lattice.hklFromQ(V3D(0,0,maxQ));
+
+ std::ostringstream min_str;
+ if (minQ != Mantid::EMPTY_DBL()){
+ V3D minh = o_lattice.hklFromQ(V3D(minQ,0,0));
+ V3D mink = o_lattice.hklFromQ(V3D(0,minQ,0));
+ V3D minl = o_lattice.hklFromQ(V3D(0,0,minQ));
+ min_str << minh[0] << "," << mink[1] << "," << minl[2];
+ }
+ else {
+ min_str << -h[0] << "," << -k[1] << "," << -l[2];
+ }
+
+ std::ostringstream max_str;
+ max_str << h[0] << "," << k[1] << "," << l[2];
+
+ alg = AlgorithmManager::Instance().create("ConvertToMD");
+ alg->setProperty("InputWorkspace", ev_ws_name);
+ alg->setProperty("OutputWorkspace", md_ws_name + "_HKL");
+ alg->setProperty("OverwriteExisting", true);
+ alg->setProperty("QDimensions", "Q3D");
+ alg->setProperty("dEAnalysisMode", "Elastic");
+ alg->setProperty("QConversionScales", "HKL");
+ alg->setProperty("Q3DFrames", "HKL");
+ alg->setProperty("LorentzCorrection", true);
+ alg->setProperty("MinValues", min_str.str());
+ alg->setProperty("MaxValues", max_str.str());
+ alg->setProperty("SplitInto", "2");
+ alg->setProperty("SplitThreshold", "50");
+ alg->setProperty("MaxRecursionDepth", "13");
+ alg->setProperty("MinRecursionDepth", "7");
+
+ if (!alg->execute())
+ return false;
+ } catch (std::exception &e) {
+ g_log.error() << "Error:" << e.what() << '\n';
+ return false;
+ } catch (...) {
+ g_log.error() << "Error: Could Not load file and convert to MD\n";
+ return false;
+ }
+ return true;
+}
+
/**
* Find peaks in the specified MD workspace and save them in the
* specified peaks workspace.
diff --git a/qt/scientific_interfaces/General/MantidEVWorker.h b/qt/scientific_interfaces/General/MantidEVWorker.h
index a820b0a9384ad8841974a278959f7dac5ad8e951..e108fe73bb5484d6563ee8d41ae1b7d6d28528fa 100644
--- a/qt/scientific_interfaces/General/MantidEVWorker.h
+++ b/qt/scientific_interfaces/General/MantidEVWorker.h
@@ -53,6 +53,9 @@ public:
const bool load_det_cal,
const std::string &det_cal_file,
const std::string &det_cal_file2);
+ bool convertToHKL(const std::string &ev_ws_name,
+ const std::string &md_ws_name, const double minQ,
+ const double maxQ);
/// Find peaks in MD workspace and set peaks into peaks workspace
bool findPeaks(const std::string &ev_ws_name, const std::string &md_ws_name,