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RE 6901 MantidEV usability
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Added controls on the first form to allow the user to restrict the
range of Q values, and choose whether or not to do the Lorentz
correction when converting to MD.  This will be necessary for
large molecule/protein crystallography.

refs #6901
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@DennisMikkelson
DennisMikkelson committed Apr 25, 2013
1 parent 4fcf217 commit 0649a3e
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Showing 5 changed files with 118 additions and 21 deletions.
6 changes: 5 additions & 1 deletion Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/MantidEV.h
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Original file line number Diff line number Diff line change
Expand Up @@ -39,7 +39,9 @@ class RunLoadAndConvertToMD : public QRunnable
RunLoadAndConvertToMD( MantidEVWorker * worker,
const std::string & file_name,
const std::string & ev_ws_name,
const std::string & md_ws_name );
const std::string & md_ws_name,
double maxQ,
bool do_lorentz_corr );

/// Calls worker->loadAndConvertToMD from a separate thread
void run();
Expand All @@ -49,6 +51,8 @@ class RunLoadAndConvertToMD : public QRunnable
std::string file_name;
std::string ev_ws_name;
std::string md_ws_name;
double maxQ;
bool do_lorentz_corr;
};


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46 changes: 41 additions & 5 deletions Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/MantidEV.ui
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Original file line number Diff line number Diff line change
Expand Up @@ -47,7 +47,7 @@
<item>
<widget class="QTabWidget" name="MantidEV_tabwidg">
<property name="currentIndex">
<number>5</number>
<number>0</number>
</property>
<widget class="QWidget" name="SelectData">
<attribute name="title">
Expand Down Expand Up @@ -117,19 +117,19 @@
<rect>
<x>40</x>
<y>150</y>
<width>331</width>
<width>451</width>
<height>23</height>
</rect>
</property>
<property name="text">
<string> Load From Event File</string>
<string> Load From Event File and Map to MD</string>
</property>
</widget>
<widget class="QRadioButton" name="UseExistingWorkspaces_rbtn">
<property name="geometry">
<rect>
<x>40</x>
<y>250</y>
<y>380</y>
<width>441</width>
<height>23</height>
</rect>
Expand All @@ -141,7 +141,7 @@
<widget class="QLabel" name="EventFileName_lbl">
<property name="geometry">
<rect>
<x>60</x>
<x>70</x>
<y>190</y>
<width>101</width>
<height>31</height>
Expand Down Expand Up @@ -174,6 +174,42 @@
<string>Browse</string>
</property>
</widget>
<widget class="QLabel" name="MaxMagQ_lbl">
<property name="geometry">
<rect>
<x>70</x>
<y>260</y>
<width>221</width>
<height>18</height>
</rect>
</property>
<property name="text">
<string>Max |Q| to Map to MD</string>
</property>
</widget>
<widget class="QLineEdit" name="MaxMagQ_ledt">
<property name="geometry">
<rect>
<x>290</x>
<y>250</y>
<width>101</width>
<height>31</height>
</rect>
</property>
</widget>
<widget class="QCheckBox" name="LorentzCorrection_ckbx">
<property name="geometry">
<rect>
<x>70</x>
<y>310</y>
<width>271</width>
<height>23</height>
</rect>
</property>
<property name="text">
<string>Apply Lorentz Correction</string>
</property>
</widget>
</widget>
<widget class="QWidget" name="FindPeaks">
<attribute name="title">
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4 changes: 3 additions & 1 deletion Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/MantidEVWorker.h
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Original file line number Diff line number Diff line change
Expand Up @@ -68,7 +68,9 @@ class DLLExport MantidEVWorker
/// Load and event file and convert to MD workspace
bool loadAndConvertToMD( const std::string & file_name,
const std::string & ev_ws_name,
const std::string & md_ws_name );
const std::string & md_ws_name,
double maxQ,
bool do_lorentz_corr );

/// Find peaks in MD workspace and set peaks into peaks workspace
bool findPeaks( const std::string & md_ws_name,
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54 changes: 47 additions & 7 deletions Code/Mantid/MantidQt/CustomInterfaces/src/MantidEV.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -30,17 +30,21 @@ using namespace Mantid::API;
RunLoadAndConvertToMD::RunLoadAndConvertToMD( MantidEVWorker * worker,
const std::string & file_name,
const std::string & ev_ws_name,
const std::string & md_ws_name )
const std::string & md_ws_name,
double maxQ,
bool do_lorentz_corr )
{
this->worker = worker;
this->file_name = file_name;
this->ev_ws_name = ev_ws_name;
this->md_ws_name = md_ws_name;
this->worker = worker;
this->file_name = file_name;
this->ev_ws_name = ev_ws_name;
this->md_ws_name = md_ws_name;
this->maxQ = maxQ;
this->do_lorentz_corr = do_lorentz_corr;
}

void RunLoadAndConvertToMD::run()
{
worker->loadAndConvertToMD( file_name, ev_ws_name, md_ws_name );
worker->loadAndConvertToMD( file_name, ev_ws_name, md_ws_name, maxQ, do_lorentz_corr );
}


Expand All @@ -62,6 +66,10 @@ RunFindPeaks::RunFindPeaks( MantidEVWorker * worker,
this->min_intensity = min_intensity;
}


/**
* Class to call findPeaks in a separate thread.
*/
void RunFindPeaks::run()
{
worker->findPeaks( md_ws_name, peaks_ws_name,
Expand Down Expand Up @@ -89,6 +97,10 @@ RunSphereIntegrate::RunSphereIntegrate( MantidEVWorker * worker,
this->integrate_edge = integrate_edge;
}


/**
* Class to call sphereIntegrate in a separate thread.
*/
void RunSphereIntegrate::run()
{
worker->sphereIntegrate( peaks_ws_name, event_ws_name,
Expand All @@ -115,6 +127,10 @@ RunFitIntegrate::RunFitIntegrate( MantidEVWorker * worker,
this->use_ikeda_carpenter = use_ikeda_carpenter;
}


/**
* Class to call fitIntegrate in a separate thread.
*/
void RunFitIntegrate::run()
{
worker->fitIntegrate( peaks_ws_name, event_ws_name,
Expand Down Expand Up @@ -144,6 +160,10 @@ RunEllipsoidIntegrate::RunEllipsoidIntegrate( MantidEVWorker * worker,
this->outer_size = outer_size;
}


/**
* Class to call ellipsoidIntegrate in a separate thread.
*/
void RunEllipsoidIntegrate::run()
{
worker->ellipsoidIntegrate( peaks_ws_name, event_ws_name,
Expand Down Expand Up @@ -299,6 +319,7 @@ void MantidEV::initLayout()
this, SLOT( setEnabledEllipseSizeOptions_slot() ) );

// Add validators to all QLineEdit objects that require numeric values
m_uiForm.MaxMagQ_ledt->setValidator( new QDoubleValidator(m_uiForm.MaxMagQ_ledt));
m_uiForm.MaxABC_ledt->setValidator( new QDoubleValidator(m_uiForm.MaxABC_ledt));
m_uiForm.NumToFind_ledt->setValidator( new QDoubleValidator(m_uiForm.NumToFind_ledt));
m_uiForm.MinIntensity_ledt->setValidator( new QDoubleValidator(m_uiForm.MinIntensity_ledt));
Expand Down Expand Up @@ -338,6 +359,8 @@ void MantidEV::setDefaultState_slot()
m_uiForm.MDworkspace_ledt->setText("");
m_uiForm.LoadEventFile_rbtn->setChecked(true);
m_uiForm.EventFileName_ledt->setText("");
m_uiForm.MaxMagQ_ledt->setText("25");
m_uiForm.LorentzCorrection_ckbx->setChecked(true);
m_uiForm.UseExistingWorkspaces_rbtn->setChecked(false);
setEnabledLoadEventFileParams_slot(true);
last_event_file.clear();
Expand Down Expand Up @@ -454,8 +477,18 @@ void MantidEV::selectWorkspace_slot()
return;
}

double maxQ;
getDouble( m_uiForm.MaxMagQ_ledt, maxQ );
if ( maxQ <= 0 )
{
errorMessage("Max |Q| to Map to MD MUST BE POSITIVE.");
return;
}

RunLoadAndConvertToMD* runner = new RunLoadAndConvertToMD(worker,file_name,
ev_ws_name, md_ws_name );
ev_ws_name, md_ws_name,
maxQ,
m_uiForm.LorentzCorrection_ckbx->isChecked() );
bool running = m_thread_pool->tryStart( runner );
if ( !running )
errorMessage( "Failed to start Load and ConvertToMD thread...previous operation not complete" );
Expand Down Expand Up @@ -1282,6 +1315,9 @@ void MantidEV::setEnabledLoadEventFileParams_slot( bool on )
m_uiForm.EventFileName_lbl->setEnabled( on );
m_uiForm.EventFileName_ledt->setEnabled( on );
m_uiForm.SelectEventFile_btn->setEnabled( on );
m_uiForm.MaxMagQ_lbl->setEnabled( on );
m_uiForm.MaxMagQ_ledt->setEnabled( on );
m_uiForm.LorentzCorrection_ckbx->setEnabled( on );
}


Expand Down Expand Up @@ -1635,6 +1671,8 @@ void MantidEV::saveSettings( const std::string & filename )
state->setValue("MDworkspace_ledt", m_uiForm.MDworkspace_ledt->text());
state->setValue("LoadEventFile_rbtn", m_uiForm.LoadEventFile_rbtn->isChecked());
state->setValue("EventFileName_ledt", m_uiForm.EventFileName_ledt->text());
state->setValue("MaxMagQ_ledt", m_uiForm.MaxMagQ_ledt->text());
state->setValue("LorentzCorrection_ckbx", m_uiForm.LorentzCorrection_ckbx->isChecked());
state->setValue("UseExistingWorkspaces_rbtn", m_uiForm.UseExistingWorkspaces_rbtn->isChecked());

// Save Tab 2, Find Peaks
Expand Down Expand Up @@ -1728,6 +1766,8 @@ void MantidEV::loadSettings( const std::string & filename )
restore( state, "MDworkspace_ledt", m_uiForm.MDworkspace_ledt );
restore( state, "LoadEventFile_rbtn", m_uiForm.LoadEventFile_rbtn );
restore( state, "EventFileName_ledt", m_uiForm.EventFileName_ledt );
restore( state, "MaxMagQ_ledt", m_uiForm.MaxMagQ_ledt );
restore( state, "LorentzCorrection_ckbx", m_uiForm.LorentzCorrection_ckbx );
restore( state, "UseExistingWorkspaces_rbtn", m_uiForm.UseExistingWorkspaces_rbtn );

// Load Tab 2, Find Peaks
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29 changes: 22 additions & 7 deletions Code/Mantid/MantidQt/CustomInterfaces/src/MantidEVWorker.cpp
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Original file line number Diff line number Diff line change
@@ -1,4 +1,5 @@
#include <iostream>
#include <sstream>

#include "MantidQtCustomInterfaces/MantidEVWorker.h"
#include "MantidAPI/AnalysisDataService.h"
Expand Down Expand Up @@ -133,16 +134,24 @@ bool MantidEVWorker::isEventWorkspace( const std::string & event_ws_name )
* Load the specified NeXus event file into the specified EventWorkspace
* and convert it to the specified MD workspace.
*
* @param file_name Name of the NeXus file to load
* @param ev_ws_name Name of the event workspace to create
* @param md_ws_name Name of the MD workspace to create
* @param file_name Name of the NeXus file to load
* @param ev_ws_name Name of the event workspace to create
* @param md_ws_name Name of the MD workspace to create
* @param maxQ The largest absolute value of any component
* of Q to include. When ConvertToMD is called,
* MinValues = -maxQ,-maxQ,-maxQ and
* MaxValues = maxQ, maxQ, maxQ
* @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::loadAndConvertToMD( const std::string & file_name,
const std::string & ev_ws_name,
const std::string & md_ws_name )
const std::string & md_ws_name,
double maxQ,
bool do_lorentz_corr )
{
IAlgorithm_sptr alg = AlgorithmManager::Instance().create("Load");
alg->setProperty("Filename",file_name);
Expand All @@ -153,16 +162,22 @@ bool MantidEVWorker::loadAndConvertToMD( const std::string & file_name,
if ( !alg->execute() )
return false;

std::ostringstream min_str;
min_str << "-" << maxQ << ",-" << maxQ << ",-" << maxQ;

std::ostringstream max_str;
max_str << maxQ << "," << maxQ << "," << maxQ;

alg = AlgorithmManager::Instance().create("ConvertToMD");
alg->setProperty("InputWorkspace",ev_ws_name);
alg->setProperty("OutputWorkspace",md_ws_name);
alg->setProperty("OverwriteExisting",true);
alg->setProperty("QDimensions","Q3D");
alg->setProperty("dEAnalysisMode","Elastic");
alg->setProperty("QConversionScales","Q in A^-1");
alg->setProperty("LorentzCorrection",true);
alg->setProperty("MinValues","-35,-35,-35");
alg->setProperty("MaxValues","35,35,35");
alg->setProperty("LorentzCorrection",do_lorentz_corr);
alg->setProperty("MinValues",min_str.str());
alg->setProperty("MaxValues",max_str.str());
alg->setProperty("SplitInto","2");
alg->setProperty("SplitThreshold","50");
alg->setProperty("MaxRecursionDepth","13");
Expand Down

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