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Refs #6338 options for resolution shells and banks plus tests
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119
Code/Mantid/Framework/Crystal/test/StatisticsOfPeaksWorkspaceTest.h
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| #ifndef MANTID_CRYSTAL_STATISTICSOFPEAKSWORKSPACETEST_H_ | ||
| #define MANTID_CRYSTAL_STATISTICSOFPEAKSWORKSPACETEST_H_ | ||
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| #include "MantidCrystal/StatisticsOfPeaksWorkspace.h" | ||
| #include "MantidDataObjects/Peak.h" | ||
| #include "MantidDataObjects/PeaksWorkspace.h" | ||
| #include "MantidGeometry/IDTypes.h" | ||
| #include "MantidKernel/System.h" | ||
| #include "MantidKernel/Timer.h" | ||
| #include "MantidTestHelpers/ComponentCreationHelper.h" | ||
| #include "MantidGeometry/Crystal/OrientedLattice.h" | ||
| #include <cxxtest/TestSuite.h> | ||
| #include <iomanip> | ||
| #include <iostream> | ||
| #include <fstream> | ||
| #include <Poco/File.h> | ||
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| using namespace Mantid; | ||
| using namespace Mantid::Crystal; | ||
| using namespace Mantid::API; | ||
| using namespace Mantid::Geometry; | ||
| using namespace Mantid::Kernel; | ||
| using namespace Mantid::DataObjects; | ||
| using namespace Mantid::PhysicalConstants; | ||
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| class StatisticsOfPeaksWorkspaceTest : public CxxTest::TestSuite | ||
| { | ||
| public: | ||
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| void test_Init() | ||
| { | ||
| StatisticsOfPeaksWorkspace alg; | ||
| TS_ASSERT_THROWS_NOTHING( alg.initialize() ) | ||
| TS_ASSERT( alg.isInitialized() ) | ||
| } | ||
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| void do_test(int numRuns, size_t numBanks, size_t numPeaksPerBank) | ||
| { | ||
| Instrument_sptr inst = ComponentCreationHelper::createTestInstrumentRectangular(4, 10, 1.0); | ||
| PeaksWorkspace_sptr ws(new PeaksWorkspace()); | ||
| ws->setInstrument(inst); | ||
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| auto lattice = new Mantid::Geometry::OrientedLattice; | ||
| Mantid::Kernel::DblMatrix UB(3, 3, true); | ||
| UB.identityMatrix(); | ||
| lattice->setUB(UB); | ||
| ws->mutableSample().setOrientedLattice(lattice); | ||
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| for (int run=1000; run<numRuns+1000; run++) | ||
| for (size_t b=1; b<=numBanks; b++) | ||
| for (size_t i=0; i<numPeaksPerBank; i++) | ||
| { | ||
| V3D hkl(static_cast<double>(i), static_cast<double>(i), static_cast<double>(i)); | ||
| DblMatrix gon(3,3, true); | ||
| Peak p(inst, static_cast<detid_t>(b*100 + i+1+i*10), static_cast<double>(i)*1.0+0.5, hkl, gon); | ||
| p.setRunNumber(run); | ||
| p.setBankName("bank1"); | ||
| p.setIntensity( static_cast<double>(i)+0.1); | ||
| p.setSigmaIntensity( sqrt(static_cast<double>(i)+0.1)); | ||
| p.setBinCount( static_cast<double>(i) ); | ||
| ws->addPeak(p); | ||
| } | ||
| AnalysisDataService::Instance().addOrReplace("TOPAZ_peaks", ws); | ||
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| StatisticsOfPeaksWorkspace alg; | ||
| TS_ASSERT_THROWS_NOTHING( alg.initialize() ) | ||
| TS_ASSERT( alg.isInitialized() ) | ||
| TS_ASSERT_THROWS_NOTHING( alg.setProperty("InputWorkspace", "TOPAZ_peaks") ); | ||
| TS_ASSERT_THROWS_NOTHING( alg.setProperty("SortBy", "Overall") ); | ||
| TS_ASSERT_THROWS_NOTHING( alg.setProperty("StatisticsTable", "stat") ); | ||
| TS_ASSERT_THROWS_NOTHING( alg.setProperty("OutputWorkspace", "TOPAZ_peaks") ); | ||
| TS_ASSERT_THROWS_NOTHING( alg.execute(); ); | ||
| TS_ASSERT( alg.isExecuted() ); | ||
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| ITableWorkspace_sptr tableOut; | ||
| TS_ASSERT_THROWS_NOTHING( tableOut = boost::dynamic_pointer_cast<ITableWorkspace>( | ||
| AnalysisDataService::Instance().retrieve("stat") ) ); | ||
| TS_ASSERT(tableOut); | ||
| if (!tableOut) return; | ||
| TS_ASSERT_EQUALS( tableOut->rowCount(),1); | ||
| TS_ASSERT_EQUALS( tableOut->String(0,0), "Overall"); | ||
| TS_ASSERT_EQUALS( tableOut->Int(0,1), 3); | ||
| TS_ASSERT_DELTA( tableOut->Double(0,2), 1.5,.1); | ||
| TS_ASSERT_DELTA( tableOut->Double(0,3), 3.5,.1); | ||
| TS_ASSERT_DELTA( tableOut->Double(0,4), 6.,.1); | ||
| TS_ASSERT_DELTA( tableOut->Double(0,5), 1.4195,.1); | ||
| TS_ASSERT_DELTA( tableOut->Double(0,6), 0.,.1); | ||
| TS_ASSERT_DELTA( tableOut->Double(0,7), 0.,.1); | ||
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| PeaksWorkspace_sptr wsout; | ||
| TS_ASSERT_THROWS_NOTHING( wsout = boost::dynamic_pointer_cast<PeaksWorkspace>( | ||
| AnalysisDataService::Instance().retrieve("TOPAZ_peaks") ) ); | ||
| TS_ASSERT(wsout); | ||
| if (!wsout) return; | ||
| TS_ASSERT_EQUALS( wsout->getNumberPeaks(), 24); | ||
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| Peak p = wsout->getPeaks()[0]; | ||
| TS_ASSERT_EQUALS(p.getH(),1 ); | ||
| TS_ASSERT_EQUALS(p.getK(),1 ); | ||
| TS_ASSERT_EQUALS(p.getL(),1 ); | ||
| TS_ASSERT_DELTA(p.getIntensity(),1.1, 1e-4); | ||
| TS_ASSERT_DELTA(p.getSigmaIntensity(),1.0488, 1e-4); | ||
| TS_ASSERT_DELTA(p.getWavelength(),1.5, 1e-4 ); | ||
| TS_ASSERT_EQUALS(p.getRunNumber(),1000. ); | ||
| TS_ASSERT_DELTA(p.getDSpacing(),3.5933, 1e-4 ); | ||
| } | ||
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| /// Test with a few peaks | ||
| void test_exec() | ||
| { | ||
| do_test(2, 4,4); | ||
| } | ||
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| }; | ||
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| #endif /* MANTID_CRYSTAL_STATISTICSOFPEAKSWORKSPACETEST_H_ */ | ||
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Code/Mantid/docs/source/algorithms/StatisticsOfPeaksWorkspace-v1.rst
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| .. algorithm:: | ||
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| .. summary:: | ||
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| .. alias:: | ||
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| .. properties:: | ||
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| Description | ||
| ----------- | ||
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| Statistics of the Peaks Workspaces are calculated for all peaks and by | ||
| default for resolution shell. There is a SortBy option to change this | ||
| to by orientation (RunNumber) or by Anger camera (bank) or only do all peaks. | ||
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| Statistics include: | ||
| No of Unique Reflections | ||
| Resolution range | ||
| Multiplicity | ||
| Mean ((I)/sd(I)) | ||
| Rmerge | ||
| Rplm | ||
| Data Completeness | ||
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| Usage | ||
| ----- | ||
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| **Example - an example of running StatisticsOfPeaksWorkspace with PointGroup option.** | ||
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| .. testcode:: ExStatisticsOfPeaksWorkspaceOption | ||
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| #load a peaks workspace from file | ||
| peaks = LoadIsawPeaks(Filename=r'Peaks5637.integrate') | ||
| LoadIsawUB(peaks,"ls5637.mat") | ||
| peak = peaks.getPeak(0) | ||
| print "HKL of first peak in table %d" % peak.getH(),peak.getK(),peak.getL() | ||
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| pw,stats = StatisticsOfPeaksWorkspace(InputWorkspace=peaks, PointGroup='-31m (Trigonal - Rhombohedral)', SortBy="Overall") | ||
| peak = pw.getPeak(0) | ||
| print "HKL of first peak in table %d" % peak.getH(),peak.getK(),peak.getL() | ||
| print stats.row(0) | ||
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| Output: | ||
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| .. testoutput:: ExStatisticsOfPeaksWorkspaceOption | ||
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| HKL of first peak in table 1 4.0 -9.0 | ||
| HKL of first peak in table -10 3.0 -40.0 | ||
| {'Data Completeness': inf, 'Rmerge': 76.453114067956719, 'Multiplicity': 1.0074074074074073, 'Resolution Min': 0.29574100000000003, 'No. of Unique Reflections': 405, 'Mean ((I)/sd(I))': 27.50726166791943, 'Resolution Max': 3.1660760000000003, 'Resolution Shell': 'Overall', 'Rpim': 76.453114067956719} | ||
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| .. categories:: |