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MantidEVWorker.cpp
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MantidEVWorker.cpp
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#include <iostream>
#include <sstream>
#include "MantidQtCustomInterfaces/MantidEVWorker.h"
#include "MantidAPI/AnalysisDataService.h"
#include "MantidAPI/AlgorithmManager.h"
#include "MantidAPI/Workspace.h"
#include "MantidAPI/IEventWorkspace.h"
#include "MantidAPI/IMDWorkspace.h"
#include "MantidAPI/IPeaksWorkspace.h"
#include "MantidAPI/IPeak.h"
#include "MantidGeometry/Crystal/OrientedLattice.h"
#include "MantidKernel/EmptyValues.h"
#include <exception>
namespace MantidQt
{
namespace CustomInterfaces
{
using namespace Mantid::Kernel;
using namespace Mantid::API;
// Initialize the logger
Logger& MantidEVWorker::g_log = Logger::get("MantidEV");
/**
* Default constructor
*/
MantidEVWorker::MantidEVWorker()
{
}
/**
* Default destructor
*/
MantidEVWorker::~MantidEVWorker()
{
}
/**
* Utility method to get the type of a workspace. If the named workspace
* is NOT present in the ADS a zero length string is returned. If the named
* workspace is in the ADS, the id string for the workspace is returned.
* For example for a PeaksWorkspace, the id string returned is
* "PeaksWorkspace".
*
* @param ws_name The name of the workspace
*
* @return The workspace id, or and zero length string if the workspace
* doesn't exist.
*/
std::string MantidEVWorker::workspaceType( const std::string & ws_name )
{
const auto& ADS = AnalysisDataService::Instance();
if ( !ADS.doesExist( ws_name ) )
return std::string("");
Workspace_const_sptr outWS = ADS.retrieveWS<Workspace>(ws_name);
return outWS->id();
}
/**
* Utility method to check if a name is the name of an MDWorkspace.
*
* @param md_ws_name The name of the workspace
*
* @return true if the named workspace exists and is an MDWorkspace.
*/
bool MantidEVWorker::isMDWorkspace( const std::string & md_ws_name )
{
std::string ws_type = workspaceType(md_ws_name);
if ( ws_type.length() == 0 )
return false;
if ( ws_type != "MDEventWorkspace<MDEvent,3>" && ws_type != "MDHistoWorkspace" )
return false;
return true;
}
/**
* Utility method to check if a name is the name of a PeaksWorkspace.
*
* @param peaks_ws_name The name of the workspace
*
* @return true if the named workspace exists and is a PeaksWorkspace.
*/
bool MantidEVWorker::isPeaksWorkspace( const std::string & peaks_ws_name )
{
std::string ws_type = workspaceType(peaks_ws_name);
if ( ws_type.length() == 0 )
return false;
if ( ws_type != "PeaksWorkspace" )
return false;
return true;
}
/**
* Utility method to check if a name is the name of an EventWorkspace.
*
* @param event_ws_name The name of the workspace
*
* @return true if the named workspace exists and is an EventWorkspace.
*/
bool MantidEVWorker::isEventWorkspace( const std::string & event_ws_name )
{
std::string ws_type = workspaceType(event_ws_name);
if ( ws_type.length() == 0 )
return false;
if ( ws_type != "EventWorkspace" )
{
return false;
}
return true;
}
/**
* 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 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.
* @param load_det_cal Set true to call LoadIsawDetCal after loading
* the event file.
* @param det_cal_file Fully qualified name of the .DetCal file.
* @param det_cal_file2 Fully qualified name of the second .DetCal
* file for the second panel on SNAP.
*
* @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 double minQ,
const double maxQ,
const bool do_lorentz_corr,
const bool load_data,
const bool load_det_cal,
const std::string & det_cal_file,
const std::string & det_cal_file2 )
{
try
{
IAlgorithm_sptr alg;
if (load_data)
{
IAlgorithm_sptr alg = AlgorithmManager::Instance().create("Load");
alg->setProperty("Filename",file_name);
alg->setProperty("OutputWorkspace",ev_ws_name);
alg->setProperty("Precount",true);
alg->setProperty("LoadMonitors",true);
if ( !alg->execute() )
return false;
if ( load_det_cal )
{
alg = AlgorithmManager::Instance().create("LoadIsawDetCal");
alg->setProperty( "InputWorkspace", ev_ws_name );
alg->setProperty( "Filename", det_cal_file );
alg->setProperty( "Filename2", det_cal_file2 );
if ( !alg->execute() )
return false;
}
}
std::ostringstream min_str;
if (minQ != Mantid::EMPTY_DBL())
min_str << minQ << "," << minQ << "," << minQ;
else
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("Q3DFrames","Q_sample");
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");
alg->setProperty("MinRecursionDepth","7");
if ( !alg->execute() )
return false;
}
catch( std::exception &e)
{
g_log.error()<<"Error:" << e.what() <<std::endl;
return false;
}
catch(...)
{
g_log.error()<<"Error: Could Not load file and convert to MD" <<std::endl;
return false;
}
return true;
}
/**
* Find peaks in the specified MD workspace and save them in the
* specified peaks workspace.
*
* @param md_ws_name Name of the MD workspace to use
* @param peaks_ws_name Name of the peaks workspace to create
*
* @param max_abc Estimate of the maximum real space
* edge length. This is used to get an
* estimate of the minimum peak separation
* in reciprocal space.
* @param num_to_find The number of peaks to find.
* @param min_intensity Sets the minimum value to consider an
* MD box to be a possible peak. If this
* is 10000, only boxes with intensity 10000 times
* the average intensity will be considered.
*
* @return true if FindPeaksMD completed successfully.
*/
bool MantidEVWorker::findPeaks( const std::string & md_ws_name,
const std::string & peaks_ws_name,
double max_abc,
size_t num_to_find,
double min_intensity )
{
try
{
// Estimate a lower bound on the distance between
// based on the maximum real space cell edge
double min_separation = 0.9 * 6.28 / max_abc;
IAlgorithm_sptr alg = AlgorithmManager::Instance().create("FindPeaksMD");
alg->setProperty("InputWorkspace",md_ws_name);
alg->setProperty("PeakDistanceThreshold", min_separation);
alg->setProperty("MaxPeaks",(int64_t)num_to_find);
alg->setProperty("DensityThresholdFactor",min_intensity);
alg->setProperty("OutputWorkspace", peaks_ws_name );
if ( alg->execute() )
return true;
}
catch( std::exception &e)
{
g_log.error()<<"Error:" << e.what() <<std::endl;
return false;
}
catch(...)
{
g_log.error()<<"Error: Could Not findPeaks" <<std::endl;
return false;
}
return false;
}
/**
* Load the specified peaks workspace from the specified peaks file.
*
* @param peaks_ws_name The name of the peaks workspace to load/create.
* @param file_name The name of the peaks file to load.
*
* @return true if LoadIsawPeaks completed successfully.
*/
bool MantidEVWorker::loadIsawPeaks( const std::string & peaks_ws_name,
const std::string & file_name )
{
IAlgorithm_sptr alg = AlgorithmManager::Instance().create("LoadIsawPeaks");
alg->setProperty("Filename",file_name );
alg->setProperty("OutputWorkspace", peaks_ws_name );
if ( alg->execute() )
return true;
return false;
}
/**
* Load the specified peaks workspace to the specified peaks file.
*
* @param peaks_ws_name The name of the peaks workspace to save.
* @param file_name The name of the peaks file to write to.
* @param append Append the peaks from the peaks workspace
* onto the specified peaks file, if append
* is true and the peaks file already exists.
*
* @return true if SaveIsawPeaks completed successfully.
*/
bool MantidEVWorker::saveIsawPeaks( const std::string & peaks_ws_name,
const std::string & file_name,
bool append )
{
IAlgorithm_sptr alg = AlgorithmManager::Instance().create("SaveIsawPeaks");
alg->setProperty("InputWorkspace", peaks_ws_name );
alg->setProperty("AppendFile", append );
alg->setProperty("Filename",file_name );
if ( alg->execute() )
return true;
return false;
}
/**
* Find an optimized UB matrix that indexes the peaks in the specified
* peaks workspace.
*
* @param peaks_ws_name The name of the peaks workspace.
* @param min_abc Lower bound for the real space edge lengths.
* @param max_abc Upper bound for the real space edge lengths.
* @param tolerance The tolerance on hkl values to use when
* determining whether or not a peak is indexed.
*
* @return true if FindUBusingFFT completed successfully.
*/
bool MantidEVWorker::findUBUsingFFT( const std::string & peaks_ws_name,
double min_abc,
double max_abc,
double tolerance )
{
if ( !isPeaksWorkspace( peaks_ws_name ) )
return false;
IAlgorithm_sptr alg = AlgorithmManager::Instance().create("FindUBUsingFFT");
alg->setProperty("PeaksWorkspace",peaks_ws_name);
alg->setProperty("MinD",min_abc);
alg->setProperty("MaxD",max_abc);
alg->setProperty("Tolerance",tolerance);
if ( alg->execute() )
{
return true;
}
return false;
}
/**
* Find an optimized UB matrix from the indexed peaks in the specified
* peaks workspace.
*
* @param peaks_ws_name The name of the peaks workspace.
*
* @return true if FindUBusingIndexedPeaks completed successfully.
*/
bool MantidEVWorker::findUBUsingIndexedPeaks(const std::string & peaks_ws_name, double tolerance )
{
if ( !isPeaksWorkspace( peaks_ws_name ) )
return false;
IAlgorithm_sptr alg = AlgorithmManager::Instance().create("FindUBUsingIndexedPeaks");
alg->setProperty("PeaksWorkspace",peaks_ws_name);
alg->setProperty("Tolerance",tolerance);
if ( alg->execute() )
return true;
return false;
}
/**
* Load a UB matrix from the specified ISAW peaks file into the specified
* peaks workspace.
*
* @param peaks_ws_name The name of the peaks workspace.
* @param file_name The name of the ISAW peaks file to load.
*
* @return true if LoadIsawUB completed successfully.
*/
bool MantidEVWorker::loadIsawUB( const std::string & peaks_ws_name,
const std::string & file_name)
{
if ( !isPeaksWorkspace( peaks_ws_name ) )
return false;
IAlgorithm_sptr alg = AlgorithmManager::Instance().create("LoadIsawUB");
alg->setProperty("InputWorkspace",peaks_ws_name);
alg->setProperty("Filename",file_name);
alg->setProperty("CheckUMatrix",true);
if ( alg->execute() )
return true;
return false;
}
/**
* Save the UB matrix from the specified peaks workspace into the specified
* ISAW matrix file.
*
* @param peaks_ws_name The name of the peaks workspace.
* @param file_name The name of the ISAW matrix file to write.
*
* @return true if SaveIsawUB completed successfully.
*/
bool MantidEVWorker::saveIsawUB( const std::string & peaks_ws_name,
const std::string & file_name)
{
if ( !isPeaksWorkspace( peaks_ws_name ) )
return false;
IAlgorithm_sptr alg = AlgorithmManager::Instance().create("SaveIsawUB");
alg->setProperty("InputWorkspace",peaks_ws_name);
alg->setProperty("Filename",file_name);
if ( alg->execute() )
return true;
return false;
}
/**
* Adjust the goniometer angles in the specified peaks workspace to
* maximize the number of peaks that are indexed with the current UB
* matrix.
*
* @param peaks_ws_name The name of the peaks workspace.
* @param max_change The maximum change allowed for any
* goniometer angle, in degrees.
*
* @return true if the OptimizeCrystalPlacement algorithm completes
* successfully.
*/
bool MantidEVWorker::optimizePhiChiOmega( const std::string & peaks_ws_name,
double max_change )
{
IAlgorithm_sptr alg = AlgorithmManager::Instance().create("OptimizeCrystalPlacement");
alg->setProperty("PeaksWorkspace",peaks_ws_name);
alg->setProperty("KeepGoniometerFixedfor","");
alg->setProperty("ModifiedPeaksWorkspace",peaks_ws_name);
std::string info_table = "_info";
info_table = peaks_ws_name + info_table;
alg->setProperty("FitInfoTable",info_table);
alg->setProperty("AdjustSampleOffsets",false);
alg->setProperty("OptimizeGoniometerTilt",false);
alg->setProperty("MaxAngularChange",max_change);
alg->setProperty("MaxIndexingError",0.20);
alg->setProperty("MaxHKLPeaks2Use",-1.0);
alg->setProperty("MaxSamplePositionChange_meters",0.05);
if ( alg->execute() )
return true;
return false;
}
/**
* Actually index the peaks in the specified peaks workspace using the
* current UB matrix in the workspace.
*
* @param peaks_ws_name The name of the peaks workspace.
* @param tolerance The tolerance on hkl to use while indexing.
* @param round_hkls If true, the computed hkl values will be
* rounded to the nearest integer value.
*
* @return true if the IndexPeaks algorithm completes successfully.
*/
bool MantidEVWorker::indexPeaksWithUB( const std::string & peaks_ws_name,
double tolerance,
bool round_hkls )
{
if ( !isPeaksWorkspace( peaks_ws_name ) )
return false;
IAlgorithm_sptr alg = AlgorithmManager::Instance().create("IndexPeaks");
alg->setProperty("PeaksWorkspace",peaks_ws_name);
alg->setProperty("Tolerance",tolerance);
alg->setProperty("RoundHKLs",round_hkls);
if ( alg->execute() )
return true;
return false;
}
/**
* Display the possible conventional cells corresponding to the current
* UB. NOTE: This only makes sense if the current UB matrix corresponds
* to the Niggli reduced cell.
*
* @param peaks_ws_name The name of the peaks workspace.
* @param max_scalar_error The maximum error in the cell scalars that
* 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.
*
* @return true if the ShowPossibleCells algorithm completes successfully.
*/
bool MantidEVWorker::showCells( const std::string & peaks_ws_name,
double max_scalar_error,
bool best_only )
{
if ( !isPeaksWorkspace( peaks_ws_name ) )
return false;
IAlgorithm_sptr alg = AlgorithmManager::Instance().create("ShowPossibleCells");
alg->setProperty("PeaksWorkspace",peaks_ws_name);
alg->setProperty("MaxScalarError",max_scalar_error);
alg->setProperty("BestOnly",best_only);
if ( alg->execute() )
return true;
return false;
}
/**
* Change the UB matrix and indexing from the current Niggli reduced
* cell to the specified cell type and centering.
* NOTE: This only makes sense if the current UB matrix corresponds
* to the Niggli reduced cell.
*
* @param peaks_ws_name The name of the peaks workspace.
* @param cell_type String with the cell type, such as "Cubic".
* @param centering String with the centering such as "F".
*
* @return true if the SelectCellOfType algorithm completes successfully.
*/
bool MantidEVWorker::selectCellOfType( const std::string & peaks_ws_name,
const std::string & cell_type,
const std::string & centering )
{
if ( !isPeaksWorkspace( peaks_ws_name ) )
return false;
IAlgorithm_sptr alg = AlgorithmManager::Instance().create("SelectCellOfType");
alg->setProperty("PeaksWorkspace",peaks_ws_name);
alg->setProperty("CellType",cell_type);
alg->setProperty("Centering",centering);
alg->setProperty("Apply",true);
alg->setProperty("tolerance",0.12);
if ( alg->execute() )
return true;
return false;
}
/**
* Change the UB matrix and indexing from the current Niggli reduced
* cell to the cell with the specified form number.
* NOTE: This only makes sense if the current UB matrix corresponds
* to the Niggli reduced cell.
*
* @param peaks_ws_name The name of the peaks workspace.
* @param form_num The form number, 1..44.
*
* @return true if the SelectCellWithForm algorithm completes successfully.
*/
bool MantidEVWorker::selectCellWithForm( const std::string & peaks_ws_name,
size_t form_num )
{
if ( !isPeaksWorkspace( peaks_ws_name ) )
return false;
IAlgorithm_sptr alg = AlgorithmManager::Instance().create("SelectCellWithForm");
alg->setProperty("PeaksWorkspace",peaks_ws_name);
alg->setProperty("FormNumber",(int)form_num);
alg->setProperty("Apply",true);
alg->setProperty("tolerance",0.12);
if ( alg->execute() )
return true;
return false;
}
/**
* Change the UB matrix and indexing using the specified tranformation
* that maps the current hkl vectors to the desired hkl values.
*
* @param peaks_ws_name The name of the peaks workspace.
* @param row_1_str String with the three entries from the
* first row of the matrix.
* @param row_2_str String with the three entries from the
* second row of the matrix.
* @param row_3_str String with the three entries from the
* third row of the matrix.
*
* @return true if the TransformHKL algorithm completes successfully.
*/
bool MantidEVWorker::changeHKL( const std::string & peaks_ws_name,
const std::string & row_1_str,
const std::string & row_2_str,
const std::string & row_3_str )
{
if ( !isPeaksWorkspace( peaks_ws_name ) )
return false;
std::string transf_string = row_1_str + "," + row_2_str + "," + row_3_str;
IAlgorithm_sptr alg = AlgorithmManager::Instance().create("TransformHKL");
alg->setProperty("PeaksWorkspace",peaks_ws_name);
alg->setProperty("HKLTransform",transf_string);
if ( alg->execute() )
return true;
return false;
}
/**
* Integrate the peaks from the specified peaks workspace by generating
* raw unweighted events in reciprocal space from the specified events
* workspace and applying the IntegratePeaksMD algorithm to the raw
* event MD workspace.
*
* @param peaks_ws_name The name of the peaks workspace with the peaks
* to integrate.
* @param event_ws_name The name of the event workspace to use when
* generating the temporary raw MD event workspace.
* @param peak_radius The radius of the peak region.
* @param inner_radius The radius of the inner surface of the background
* region.
* @param outer_radius The radius of the outer surface of the background
* region.
* @param integrate_edge If true, integrate peaks for which the sphere
* goes off the edge of the detector.
*
* @return true if the unweighted workspace was successfully created and
* integrated using IntegratePeaksMD.
*/
bool MantidEVWorker::sphereIntegrate( const std::string & peaks_ws_name,
const std::string & event_ws_name,
double peak_radius,
double inner_radius,
double outer_radius,
bool integrate_edge,
bool use_cylinder_integration,
double cylinder_length,
double cylinder_percent_bkg,
const std::string & cylinder_profile_fit)
{
try
{
if ( !isPeaksWorkspace( peaks_ws_name ) )
return false;
if ( !isEventWorkspace( event_ws_name ) )
return false;
std::string temp_MD_ws_name = "__MantidEVWorker_sphere_integrate_temp_MD_ws";
IAlgorithm_sptr alg = AlgorithmManager::Instance().create("ConvertToMD");
alg->setProperty("InputWorkspace",event_ws_name);
alg->setProperty("OutputWorkspace",temp_MD_ws_name);
alg->setProperty("OverwriteExisting",true);
alg->setProperty("QDimensions","Q3D");
alg->setProperty("dEAnalysisMode","Elastic");
alg->setProperty("QConversionScales","Q in A^-1");
alg->setProperty("Q3DFrames","Q_sample");
alg->setProperty("UpdateMasks",false);
alg->setProperty("LorentzCorrection",false);
alg->setProperty("MinValues","-30,-30,-30");
alg->setProperty("MaxValues","30,30,30");
alg->setProperty("SplitInto","2,2,2");
alg->setProperty("SplitThreshold",200);
alg->setProperty("MaxRecursionDepth",10);
alg->setProperty("MinRecursionDepth",7);
std::cout << "Making temporary MD workspace" << std::endl;
if ( !alg->execute() )
return false;
std::cout << "Made temporary MD workspace...OK" << std::endl;
alg = AlgorithmManager::Instance().create("IntegratePeaksMD");
alg->setProperty("InputWorkspace", temp_MD_ws_name);
alg->setProperty("PeakRadius",peak_radius);
alg->setProperty("BackgroundInnerRadius",inner_radius);
alg->setProperty("BackgroundOuterRadius",outer_radius);
alg->setProperty("PeaksWorkspace",peaks_ws_name);
alg->setProperty("OutputWorkspace",peaks_ws_name);
alg->setProperty("ReplaceIntensity",true);
alg->setProperty("IntegrateIfOnEdge",integrate_edge);
alg->setProperty("Cylinder",use_cylinder_integration);
alg->setProperty("CylinderLength",cylinder_length);
alg->setProperty("PercentBackground",cylinder_percent_bkg);
alg->setProperty("ProfileFunction",cylinder_profile_fit);
std::cout << "Integrating temporary MD workspace" << std::endl;
bool integrate_OK = alg->execute();
auto& ADS = AnalysisDataService::Instance();
std::cout << "Removing temporary MD workspace" << std::endl;
ADS.remove( temp_MD_ws_name );
if ( integrate_OK )
{
std::cout << "Integrated temporary MD workspace...OK" << std::endl;
return true;
}
std::cout << "Integrated temporary MD workspace FAILED" << std::endl;
return false;
}
catch( std::exception &e)
{
g_log.error()<<"Error:" << e.what() <<std::endl;
return false;
}
catch(...)
{
g_log.error()<<"Error: Could Not Integrated temporary MD workspace" <<std::endl;
return false;
}
}
/**
* Integrate the peaks from the specified peaks workspace by applying
* the PeakIntegration algorithm to the event workspace.
*
* @param peaks_ws_name The name of the peaks workspace with the
* peaks to integrate.
* @param event_ws_name The name of the event workspace to use.
* @param rebin_param_str String listing the rebinning parameters
* to use when forming the event workspace
* into a histogram workspace.
* @param n_bad_edge_pix The number of pixels to omit at the edge
* of all detectors.
* @param use_ikeda_carpenter If true, the integrated intensities on
* the time-of-flight slices will be fit
* using the Ikeda-Carpenter function to
* obtain the final integrated intensities.
*
* @return true if the PeakIntegration algorithm completed successfully.
*/
bool MantidEVWorker::fitIntegrate( const std::string & peaks_ws_name,
const std::string & event_ws_name,
const std::string & rebin_param_str,
size_t n_bad_edge_pix,
bool use_ikeda_carpenter )
{
try
{
if ( !isPeaksWorkspace( peaks_ws_name ) )
return false;
if ( !isEventWorkspace( event_ws_name ) )
return false;
std::string temp_FIT_ws_name = "__MantidEVWorker_FIT_integration_temp_event_ws";
IAlgorithm_sptr alg = AlgorithmManager::Instance().create("Rebin");
alg->setProperty("InputWorkspace",event_ws_name);
alg->setProperty("OutputWorkspace",temp_FIT_ws_name);
alg->setProperty("Params",rebin_param_str);
alg->setProperty("PreserveEvents",true);
std::cout << "Rebinning event workspace" << std::endl;
if ( !alg->execute() )
return false;
alg = AlgorithmManager::Instance().create("PeakIntegration");
alg->setProperty("InPeaksWorkspace", peaks_ws_name);
alg->setProperty("InputWorkspace", temp_FIT_ws_name);
alg->setProperty("OutPeaksWorkspace", peaks_ws_name);
alg->setProperty("IkedaCarpenterTOF",use_ikeda_carpenter);
alg->setProperty("MatchingRunNo",true);
alg->setProperty("NBadEdgePixels",(int)n_bad_edge_pix);
std::cout << "Integrating temporary Rebinned workspace" << std::endl;
bool integrate_OK = alg->execute();
auto& ADS = AnalysisDataService::Instance();
std::cout << "Removing temporary Rebinned workspace" << std::endl;
ADS.remove( temp_FIT_ws_name );
if ( integrate_OK )
{
std::cout << "Integrated temporary FIT workspace...OK" << std::endl;
return true;
}
std::cout << "Integrated temporary FIT workspace FAILED" << std::endl;
}
catch( std::exception &e)
{
g_log.error()<<"Error:" << e.what() <<std::endl;
return false;
}
catch(...)
{
g_log.error()<<"Error: Could Not Integrated temporary FIT workspace" <<std::endl;
return false;
}
return false;
}
/**
* Integrate the peaks from the specified peaks workspace by applying
* the IntegrateEllipsoids algorithm to the event workspace.
*
* @param peaks_ws_name The name of the peaks workspace with the peaks
* to integrate.
* @param event_ws_name The name of the event workspace to use.
* @param region_radius The radius of the whole spherical region
* enclosing the peak and background ellipsoids.
* @param specify_size If true the sizes of the peak and background
* regions are specified by the last three
* parameters to this method.
* @param peak_size The size of the major axis of the peak ellipsoid.
* @param inner_size The size of the major axis of the inner surface
* of the background ellipsoid.
* @param outer_size The size of the major axis of the outer surface
* of the background ellipsoid.
*
* @return true if the IntegrateEllipsoids algorithm completed successfully.
*/
bool MantidEVWorker::ellipsoidIntegrate( const std::string & peaks_ws_name,
const std::string & event_ws_name,
double region_radius,
bool specify_size,
double peak_size,
double inner_size,
double outer_size )
{
try
{
if ( !isPeaksWorkspace( peaks_ws_name ) )
return false;
if ( !isEventWorkspace( event_ws_name ) )
return false;
IAlgorithm_sptr alg = AlgorithmManager::Instance().create("IntegrateEllipsoids");
alg->setProperty("InputWorkspace", event_ws_name);
alg->setProperty("PeaksWorkspace", peaks_ws_name);
alg->setProperty("RegionRadius",region_radius);
alg->setProperty("SpecifySize",specify_size);
alg->setProperty("PeakSize",peak_size);
alg->setProperty("BackgroundInnerSize",inner_size);
alg->setProperty("BackgroundOuterSize",outer_size);
alg->setProperty("OutputWorkspace",peaks_ws_name);
std::cout << "Running IntegrateEllipsoids" << std::endl;
if ( alg->execute() )
{
std::cout << "IntegrateEllipsoids Executed OK" << std::endl;
return true;
}
std::cout << "IntegrateEllipsoids FAILED" << std::endl;
}
catch( std::exception &e)
{
g_log.error()<<"Error:" << e.what() <<std::endl;
return false;
}
catch(...)
{
g_log.error()<<"Error: Could Not IntegratedEllipsoids" <<std::endl;
return false;
}
return false;
}
/**
* Show the current UB matrix from the specified peaks workspace
* in both the Mantid and ISAW forms.
*
* @param peaks_ws_name The name of the peaks workspace with the UB
* matrix.
*
* @return true if the peaks workspace had a UB matrix to show.
*/
bool MantidEVWorker::showUB( const std::string & peaks_ws_name )
{
if ( !isPeaksWorkspace( peaks_ws_name ) )
{
return false;
}
const auto& ADS = AnalysisDataService::Instance();
IPeaksWorkspace_sptr peaks_ws = ADS.retrieveWS<IPeaksWorkspace>(peaks_ws_name);
try
{
char logInfo[200];
Mantid::Geometry::OrientedLattice o_lattice = peaks_ws->mutableSample().getOrientedLattice();
Matrix<double> UB = o_lattice.getUB();
g_log.notice() << std::endl;
g_log.notice() << "Mantid UB = " << std::endl;
sprintf( logInfo,
std::string(" %12.8f %12.8f %12.8f\n %12.8f %12.8f %12.8f\n %12.8f %12.8f %12.8f\n").c_str(),
UB[0][0], UB[0][1], UB[0][2],
UB[1][0], UB[1][1], UB[1][2],
UB[2][0], UB[2][1], UB[2][2] );
g_log.notice( std::string(logInfo) );
g_log.notice() << "ISAW UB = " << std::endl;
sprintf( logInfo,
std::string(" %12.8f %12.8f %12.8f\n %12.8f %12.8f %12.8f\n %12.8f %12.8f %12.8f\n").c_str(),
UB[2][0], UB[0][0], UB[1][0],
UB[2][1], UB[0][1], UB[1][1],
UB[2][2], UB[0][2], UB[1][2] );
g_log.notice( std::string(logInfo) );
double calc_a = o_lattice.a();
double calc_b = o_lattice.b();
double calc_c = o_lattice.c();
double calc_alpha = o_lattice.alpha();
double calc_beta = o_lattice.beta();
double calc_gamma = o_lattice.gamma();
// Show the modified lattice parameters
sprintf( logInfo,
std::string("Lattice Parameters: %8.3f %8.3f %8.3f %8.3f %8.3f %8.3f").c_str(),
calc_a, calc_b, calc_c, calc_alpha, calc_beta, calc_gamma);
g_log.notice( std::string(logInfo) );
sprintf( logInfo,
std::string("%19s %8.3f %8.3f %8.3f %8.3f %8.3f %8.3f").c_str(),
"Lattice Errors :",
o_lattice.errora(),o_lattice.errorb(),o_lattice.errorc(),
o_lattice.erroralpha(),o_lattice.errorbeta(),o_lattice.errorgamma());
g_log.notice( std::string( logInfo));
}
catch(...)
{
return false;
}
return true;
}
/**
* Get the current UB matrix from the specified peaks workspace.
*
* @param peaks_ws_name The name of the peaks workspace with the UB
* matrix.
* @param lab_coords If true, multiply the goniometer matrix
* times UB before returning it, so that
* the UB is expressed in lab-coordinates,
* otherwise, return the UB as it is stored
* in the sample.
* @param UB 3x3 matrix of doubles to be filled out with
* the UB matrix if one exists in the specified
* peaks workspace.
* @return true if the UB matrix was found and returned in the UB
* parameter.
*/
bool MantidEVWorker::getUB( const std::string & peaks_ws_name,
bool lab_coords,
Mantid::Kernel::Matrix<double> & UB )
{
if ( !isPeaksWorkspace( peaks_ws_name ) )
{
return false;
}