diff --git a/Code/Mantid/Framework/Crystal/src/OptimizeLatticeForCellType.cpp b/Code/Mantid/Framework/Crystal/src/OptimizeLatticeForCellType.cpp
index be243b08acc21c6826b8d31399bc8264bc76966c..434eefbeb1e601f53c8e91eac5d5002204d769e2 100644
--- a/Code/Mantid/Framework/Crystal/src/OptimizeLatticeForCellType.cpp
+++ b/Code/Mantid/Framework/Crystal/src/OptimizeLatticeForCellType.cpp
@@ -101,9 +101,7 @@ namespace Mantid
int edge = this->getProperty("EdgePixels");
std::string cell_type = getProperty("CellType");
DataObjects::PeaksWorkspace_sptr ws = getProperty("PeaksWorkspace");
- std::string outputdir = getProperty("OutputDirectory");
- if (outputdir[outputdir.size()-1] != '/')
- outputdir += "/";
+
std::vector<DataObjects::PeaksWorkspace_sptr> runWS;
for (int i= int(ws->getNumberPeaks())-1; i>=0; --i)
@@ -309,19 +307,25 @@ namespace Mantid
alg->executeAsChildAlg();
}
AnalysisDataService::Instance().remove("_peaks");
- // Save Peaks
- Mantid::API::IAlgorithm_sptr savePks_alg = createChildAlgorithm("SaveIsawPeaks");
- savePks_alg->setPropertyValue("InputWorkspace", runWS[i_run]->getName());
- savePks_alg->setProperty("Filename", outputdir + "ls"+runWS[i_run]->getName()+".integrate");
- savePks_alg->executeAsChildAlg();
- g_log.notice() <<"See output file: " << outputdir + "ls"+runWS[i_run]->getName()+".integrate" << "\n";
- // Save UB
- Mantid::API::IAlgorithm_sptr saveUB_alg = createChildAlgorithm("SaveIsawUB");
- saveUB_alg->setPropertyValue("InputWorkspace", runWS[i_run]->getName());
- saveUB_alg->setProperty("Filename", outputdir + "ls"+runWS[i_run]->getName()+".mat");
- saveUB_alg->executeAsChildAlg();
- // Show the names of files written
- g_log.notice() <<"See output file: " << outputdir + "ls"+runWS[i_run]->getName()+".mat" << "\n";
+ if ( perRun)
+ {
+ std::string outputdir = getProperty("OutputDirectory");
+ if (outputdir[outputdir.size()-1] != '/')
+ outputdir += "/";
+ // Save Peaks
+ Mantid::API::IAlgorithm_sptr savePks_alg = createChildAlgorithm("SaveIsawPeaks");
+ savePks_alg->setPropertyValue("InputWorkspace", runWS[i_run]->getName());
+ savePks_alg->setProperty("Filename", outputdir + "ls"+runWS[i_run]->getName()+".integrate");
+ savePks_alg->executeAsChildAlg();
+ g_log.notice() <<"See output file: " << outputdir + "ls"+runWS[i_run]->getName()+".integrate" << "\n";
+ // Save UB
+ Mantid::API::IAlgorithm_sptr saveUB_alg = createChildAlgorithm("SaveIsawUB");
+ saveUB_alg->setPropertyValue("InputWorkspace", runWS[i_run]->getName());
+ saveUB_alg->setProperty("Filename", outputdir + "ls"+runWS[i_run]->getName()+".mat");
+ saveUB_alg->executeAsChildAlg();
+ // Show the names of files written
+ g_log.notice() <<"See output file: " << outputdir + "ls"+runWS[i_run]->getName()+".mat" << "\n";
+ }
}
}
//-----------------------------------------------------------------------------------------
diff --git a/Code/Mantid/Framework/Crystal/src/SelectCellOfType.cpp b/Code/Mantid/Framework/Crystal/src/SelectCellOfType.cpp
index 6d353e48262a7cd53e739a0e5ad58419514d3adc..b39113de7629a782931229130496a6a222711387 100644
--- a/Code/Mantid/Framework/Crystal/src/SelectCellOfType.cpp
+++ b/Code/Mantid/Framework/Crystal/src/SelectCellOfType.cpp
@@ -100,6 +100,9 @@ namespace Crystal
this->declareProperty(new PropertyWithValue<double>( "AverageError", 0.0,
Direction::Output), "The average HKL indexing error if apply==true.");
+
+ this->declareProperty( "AllowPermutations", true,
+ "Allow permutations of conventional cells" );
}
//--------------------------------------------------------------------------
@@ -129,9 +132,10 @@ namespace Crystal
std::string centering = this->getProperty("Centering");
bool apply = this->getProperty("Apply");
double tolerance = this->getProperty("Tolerance");
+ bool allowPermutations = this->getProperty("AllowPermutations");
std::vector<ConventionalCell> list =
- ScalarUtils::GetCells( UB, cell_type, centering );
+ ScalarUtils::GetCells( UB, cell_type, centering, allowPermutations );
ConventionalCell info = ScalarUtils::GetCellBestError( list, true );
diff --git a/Code/Mantid/Framework/Crystal/src/SelectCellWithForm.cpp b/Code/Mantid/Framework/Crystal/src/SelectCellWithForm.cpp
index 2f107819dc1b3755fa9b97387039bdc500ffa999..8332b9d49b5ffb327648c5ce306181ae4ce44f6b 100644
--- a/Code/Mantid/Framework/Crystal/src/SelectCellWithForm.cpp
+++ b/Code/Mantid/Framework/Crystal/src/SelectCellWithForm.cpp
@@ -83,7 +83,7 @@ namespace Crystal
this->declareProperty(new PropertyWithValue<double>( "AverageError", 0.0,
Direction::Output), "The average HKL indexing error if apply==true.");
- this->declareProperty( "AllowPermutations", false,
+ this->declareProperty( "AllowPermutations", true,
"Allow permutations of conventional cells" );
}
diff --git a/Code/Mantid/Framework/Crystal/src/ShowPossibleCells.cpp b/Code/Mantid/Framework/Crystal/src/ShowPossibleCells.cpp
index 7ccb803581195a4f0ed927be735b2c6a96446463..0fc69e18ba6f5d3159b634652e120ddd376e3d5a 100644
--- a/Code/Mantid/Framework/Crystal/src/ShowPossibleCells.cpp
+++ b/Code/Mantid/Framework/Crystal/src/ShowPossibleCells.cpp
@@ -74,7 +74,7 @@ namespace Crystal
new PropertyWithValue<int>( "NumberOfCells", 0,
Direction::Output), "Gets set with the number of possible cells.");
- this->declareProperty( "AllowPermutations", false,
+ this->declareProperty( "AllowPermutations", true,
"Allow permutations of conventional cells" );
}
diff --git a/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/MantidEV.ui b/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/MantidEV.ui
index b522cd7f8ccea2bdd30298b2423c75c3c0e38311..6bfc0442db092e3153ff314908871aa4df8bed74 100644
--- a/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/MantidEV.ui
+++ b/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/MantidEV.ui
@@ -57,7 +57,7 @@
<string/>
</property>
<property name="currentIndex">
- <number>0</number>
+ <number>3</number>
</property>
<widget class="QWidget" name="SelectData">
<property name="sizePolicy">
@@ -616,8 +616,8 @@
<rect>
<x>0</x>
<y>0</y>
- <width>372</width>
- <height>330</height>
+ <width>903</width>
+ <height>708</height>
</rect>
</property>
<layout class="QVBoxLayout" name="verticalLayout_10">
@@ -1823,8 +1823,8 @@
<rect>
<x>0</x>
<y>0</y>
- <width>345</width>
- <height>280</height>
+ <width>903</width>
+ <height>708</height>
</rect>
</property>
<layout class="QVBoxLayout" name="verticalLayout_14">
@@ -1924,6 +1924,36 @@
</item>
</layout>
</item>
+ <item>
+ <layout class="QHBoxLayout" name="horizontalLayout_351">
+ <item>
+ <spacer name="horizontalSpacer_371">
+ <property name="orientation">
+ <enum>Qt::Horizontal</enum>
+ </property>
+ <property name="sizeType">
+ <enum>QSizePolicy::Fixed</enum>
+ </property>
+ <property name="sizeHint" stdset="0">
+ <size>
+ <width>15</width>
+ <height>0</height>
+ </size>
+ </property>
+ </spacer>
+ </item>
+ <item>
+ <widget class="QCheckBox" name="AllowPermutations_ckbx">
+ <property name="toolTip">
+ <string>Allow permutations of conventional cells.</string>
+ </property>
+ <property name="text">
+ <string>Allow Permutations</string>
+ </property>
+ </widget>
+ </item>
+ </layout>
+ </item>
<item>
<widget class="QRadioButton" name="SelectCellOfType_rbtn">
<property name="toolTip">
@@ -2378,8 +2408,8 @@
<rect>
<x>0</x>
<y>0</y>
- <width>389</width>
- <height>188</height>
+ <width>903</width>
+ <height>708</height>
</rect>
</property>
<layout class="QVBoxLayout" name="verticalLayout_16">
@@ -2632,8 +2662,8 @@
<rect>
<x>0</x>
<y>0</y>
- <width>606</width>
- <height>635</height>
+ <width>903</width>
+ <height>708</height>
</rect>
</property>
<layout class="QVBoxLayout" name="verticalLayout_17">
diff --git a/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/MantidEVWorker.h b/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/MantidEVWorker.h
index 3aab0ab919ce3976ad0b5492f96effe08986ce74..af3a2a596b9f7a586c39a05f0975e6e6e2f02ab6 100644
--- a/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/MantidEVWorker.h
+++ b/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/MantidEVWorker.h
@@ -129,7 +129,8 @@ public:
/// Show the possible conventional cells for a Niggli cell
bool showCells( const std::string & peaks_ws_name,
double max_scalar_error,
- bool best_only );
+ bool best_only,
+ bool allow_perm);
/// Select conventional cell using the cell type and centering
bool selectCellOfType( const std::string & peaks_ws_name,
diff --git a/Code/Mantid/MantidQt/CustomInterfaces/src/MantidEV.cpp b/Code/Mantid/MantidQt/CustomInterfaces/src/MantidEV.cpp
index 160385ddb29f1cb19ca39eb7b54bb50fc0e1d6f3..12e730113c93f845e337af4abc2c69cff1ad69de 100644
--- a/Code/Mantid/MantidQt/CustomInterfaces/src/MantidEV.cpp
+++ b/Code/Mantid/MantidQt/CustomInterfaces/src/MantidEV.cpp
@@ -476,6 +476,7 @@ void MantidEV::setDefaultState_slot()
m_uiForm.ShowPossibleCells_rbtn->setChecked(true);
m_uiForm.MaxScalarError_ledt->setText("0.2");
m_uiForm.BestCellOnly_ckbx->setChecked(true);
+ m_uiForm.AllowPermutations_ckbx->setChecked(true);
m_uiForm.SelectCellOfType_rbtn->setChecked(false);
m_uiForm.CellType_cmbx->setCurrentIndex(0);
m_uiForm.CellCentering_cmbx->setCurrentIndex(0);
@@ -1029,10 +1030,11 @@ void MantidEV::chooseCell_slot()
if ( show_cells )
{
bool best_only = m_uiForm.BestCellOnly_ckbx->isChecked();
+ bool allow_perm = m_uiForm.AllowPermutations_ckbx->isChecked();
double max_scalar_error = 0;
if ( !getPositiveDouble( m_uiForm.MaxScalarError_ledt, max_scalar_error ) )
return;
- if ( !worker->showCells( peaks_ws_name, max_scalar_error, best_only ) )
+ if ( !worker->showCells( peaks_ws_name, max_scalar_error, best_only, allow_perm ) )
{
errorMessage("Failed to Show Conventional Cells");
}
@@ -1727,6 +1729,7 @@ void MantidEV::setEnabledShowCellsParams_slot( bool on )
m_uiForm.MaxScalarError_lbl->setEnabled( on );
m_uiForm.MaxScalarError_ledt->setEnabled( on );
m_uiForm.BestCellOnly_ckbx->setEnabled( on );
+ m_uiForm.AllowPermutations_ckbx->setEnabled( on );
}
@@ -2078,6 +2081,7 @@ void MantidEV::saveSettings( const std::string & filename )
state->setValue("ShowPossibleCells_rbtn",m_uiForm.ShowPossibleCells_rbtn->isChecked());
state->setValue("MaxScalarError_ledt",m_uiForm.MaxScalarError_ledt->text());
state->setValue("BestCellOnly_ckbx",m_uiForm.BestCellOnly_ckbx->isChecked());
+ state->setValue("BestCellOnly_ckbx",m_uiForm.AllowPermutations_ckbx->isChecked());
state->setValue("SelectCellOfType_rbtn",m_uiForm.SelectCellOfType_rbtn->isChecked());
state->setValue("CellType_cmbx",m_uiForm.CellType_cmbx->currentIndex());
state->setValue("CellCentering_cmbx",m_uiForm.CellCentering_cmbx->currentIndex());
@@ -2190,6 +2194,7 @@ void MantidEV::loadSettings( const std::string & filename )
restore( state, "ShowPossibleCells_rbtn", m_uiForm.ShowPossibleCells_rbtn );
restore( state, "MaxScalarError_ledt", m_uiForm.MaxScalarError_ledt );
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, "CellType_cmbx", m_uiForm.CellType_cmbx );
restore( state, "CellCentering_cmbx", m_uiForm.CellCentering_cmbx );
diff --git a/Code/Mantid/MantidQt/CustomInterfaces/src/MantidEVWorker.cpp b/Code/Mantid/MantidQt/CustomInterfaces/src/MantidEVWorker.cpp
index 8119135550aad58e4471795221afe3d06812db8e..0cba832b97f19448f1f25cf4cb021a12722ce7c8 100644
--- a/Code/Mantid/MantidQt/CustomInterfaces/src/MantidEVWorker.cpp
+++ b/Code/Mantid/MantidQt/CustomInterfaces/src/MantidEVWorker.cpp
@@ -614,12 +614,16 @@ bool MantidEVWorker::indexPeaksWithUB( const std::string & peaks_ws_name,
* is allowed for a possible cell to be listed.
* @param best_only If true, only the best fitting cell of any
* particular type will be displayed.
+ * @param allow_perm If true, permutations are used to find the
+ * best fitting cell of any
+ * particular type.
*
* @return true if the ShowPossibleCells algorithm completes successfully.
*/
bool MantidEVWorker::showCells( const std::string & peaks_ws_name,
double max_scalar_error,
- bool best_only )
+ bool best_only,
+ bool allow_perm)
{
if ( !isPeaksWorkspace( peaks_ws_name ) )
return false;
@@ -628,6 +632,7 @@ bool MantidEVWorker::showCells( const std::string & peaks_ws_name,
alg->setProperty("PeaksWorkspace",peaks_ws_name);
alg->setProperty("MaxScalarError",max_scalar_error);
alg->setProperty("BestOnly",best_only);
+ alg->setProperty("AllowPermutations",allow_perm);
if ( alg->execute() )
return true;
diff --git a/Code/Mantid/scripts/SCD_Reduction/ReduceSCD.config b/Code/Mantid/scripts/SCD_Reduction/ReduceSCD.config
index 7f3d6a0b343743c5ac338f4c9da70c7d9c741c1f..67b5014828afe4eb8502b3a4816760b39390420c 100644
--- a/Code/Mantid/scripts/SCD_Reduction/ReduceSCD.config
+++ b/Code/Mantid/scripts/SCD_Reduction/ReduceSCD.config
@@ -90,11 +90,12 @@ UseFirstLattice True
# .integrate file, and will combine, re-index and convert to a conventional
# cell, so these can usually be left as None.
#
-# Cell trnasformation is not applied to cylindrical profiles,
+# Cell transformation is not applied to cylindrical profiles,
# i.e. use None if cylindrical integration is used!
#
cell_type None
centering None
+allow_perm True
#
# Number of peaks to find, per run, both for getting the UB matrix,
diff --git a/Code/Mantid/scripts/SCD_Reduction/ReduceSCD_OneRun.py b/Code/Mantid/scripts/SCD_Reduction/ReduceSCD_OneRun.py
index fb1aae072322513733dbabc15bf603b7709f05b6..dc3686a284a4265b077754e053a2ef5dbb8a3536 100644
--- a/Code/Mantid/scripts/SCD_Reduction/ReduceSCD_OneRun.py
+++ b/Code/Mantid/scripts/SCD_Reduction/ReduceSCD_OneRun.py
@@ -79,6 +79,7 @@ max_monitor_tof = params_dictionary[ "max_monitor_tof" ]
monitor_index = params_dictionary[ "monitor_index" ]
cell_type = params_dictionary[ "cell_type" ]
centering = params_dictionary[ "centering" ]
+allow_perm = params_dictionary[ "allow_perm" ]
num_peaks_to_find = params_dictionary[ "num_peaks_to_find" ]
min_d = params_dictionary[ "min_d" ]
max_d = params_dictionary[ "max_d" ]
@@ -344,6 +345,7 @@ else:
cell_type + "_" + centering + ".integrate"
SelectCellOfType( PeaksWorkspace=peaks_ws,
CellType=cell_type, Centering=centering,
+ AllowPermutations=allow_perm,
Apply=True, Tolerance=tolerance )
SaveIsawPeaks( InputWorkspace=peaks_ws, AppendFile=False,
Filename=run_conventional_integrate_file )
diff --git a/Code/Mantid/scripts/SCD_Reduction/ReduceSCD_Parallel.py b/Code/Mantid/scripts/SCD_Reduction/ReduceSCD_Parallel.py
index 44116ccddbf48bee1c38822d15023e6a4ccd55d6..68572b5974d8d9c86412e34ba7c007fd855f2b24 100644
--- a/Code/Mantid/scripts/SCD_Reduction/ReduceSCD_Parallel.py
+++ b/Code/Mantid/scripts/SCD_Reduction/ReduceSCD_Parallel.py
@@ -91,6 +91,7 @@ max_d = params_dictionary[ "max_d" ]
tolerance = params_dictionary[ "tolerance" ]
cell_type = params_dictionary[ "cell_type" ]
centering = params_dictionary[ "centering" ]
+allow_perm = params_dictionary[ "allow_perm" ]
run_nums = params_dictionary[ "run_nums" ]
use_cylindrical_integration = params_dictionary[ "use_cylindrical_integration" ]
@@ -218,7 +219,7 @@ if not use_cylindrical_integration:
conventional_matrix_file = conv_name + ".mat"
SelectCellOfType( PeaksWorkspace=peaks_ws, CellType=cell_type, Centering=centering,
- Apply=True, Tolerance=tolerance )
+ AllowPermutations=allow_perm, Apply=True, Tolerance=tolerance )
SaveIsawPeaks( InputWorkspace=peaks_ws, AppendFile=False, Filename=conventional_integrate_file )
SaveIsawUB( InputWorkspace=peaks_ws, Filename=conventional_matrix_file )