diff --git a/Framework/Crystal/test/OptimizeCrystalPlacementTest.h b/Framework/Crystal/test/OptimizeCrystalPlacementTest.h
index 582a25b2039fcc4ad448a83249b777f13d95b06e..89b510b2b32d40d1ed2e8e9548dcb033fb4cbf1b 100644
--- a/Framework/Crystal/test/OptimizeCrystalPlacementTest.h
+++ b/Framework/Crystal/test/OptimizeCrystalPlacementTest.h
@@ -1,39 +1,65 @@
-/*
- * OptimizeCrystalPlacementTest.h
- *
- * Created on: Mar 22, 2013
- * Author: Ruth Mikkelson
- */
-
#ifndef OPTIMIZECRYSTALPLACEMENTTEST_H_
#define OPTIMIZECRYSTALPLACEMENTTEST_H_
+
#include <cxxtest/TestSuite.h>
+#include "MantidAPI/AnalysisDataService.h"
#include "MantidCrystal/LoadIsawPeaks.h"
+#include "MantidCrystal/LoadIsawUB.h"
#include "MantidCrystal/OptimizeCrystalPlacement.h"
#include "MantidCrystal/PeakHKLErrors.h"
#include "MantidDataObjects/PeaksWorkspace.h"
-#include "MantidAPI/IFunction.h"
-#include "MantidCrystal/LoadIsawUB.h"
-#include "MantidCrystal/IndexPeaks.h"
-#include "MantidKernel/Matrix.h"
-#include "MantidDataObjects/TableWorkspace.h"
-#include "MantidAPI/AnalysisDataService.h"
#include "MantidGeometry/Instrument/Goniometer.h"
-#include "MantidKernel/V3D.h"
-#include "MantidGeometry/Instrument/ParameterMap.h"
-#include "MantidGeometry/IObjComponent.h"
-#include "MantidAPI/ITableWorkspace.h"
-
-using namespace Mantid;
-using namespace Crystal;
+using Mantid::API::AnalysisDataService;
+using Mantid::API::ITableWorkspace;
+using Mantid::API::ITableWorkspace_sptr;
+using Mantid::API::Workspace_sptr;
+using Mantid::Crystal::PeakHKLErrors;
+using Mantid::Crystal::OptimizeCrystalPlacement;
+using Mantid::DataObjects::PeaksWorkspace;
using Mantid::DataObjects::PeaksWorkspace_sptr;
-using Mantid::DataObjects::TableWorkspace_sptr;
-using Mantid::DataObjects::TableWorkspace_sptr;
using Mantid::Geometry::Goniometer;
-using Mantid::Geometry::ParameterMap;
-using Mantid::Geometry::IObjComponent_const_sptr;
-using Mantid::API::ITableWorkspace;
+using Mantid::Geometry::Instrument;
+using Mantid::Kernel::Matrix;
+using Mantid::Kernel::V3D;
+
+namespace {
+using StringPairVector = std::vector<std::pair<std::string, std::string>>;
+using ResultType = std::pair<PeaksWorkspace_sptr, ITableWorkspace_sptr>;
+
+/**
+ * Run the OptimizeCrystalPlacement algorithm
+ * @param peaksWS Passed to the "PeaksWorkspace" property
+ * @param args Additional vector of arguments.
+ */
+ResultType
+runOptimizePlacement(const PeaksWorkspace_sptr &peaksWS,
+ const StringPairVector &args = StringPairVector()) {
+ // This algorithm can not currently run without the ADS so add them and remove
+ // after
+ const std::string inputName("__runOptimizePlacement_PeaksWorkspace"),
+ modPeaksName("__runOptimizePlacement_ModPeaksWorkspace"),
+ fitTableName("__runOptimizePlacement_FitInfoTable");
+ auto &ads = AnalysisDataService::Instance();
+ ads.add(inputName, peaksWS);
+
+ OptimizeCrystalPlacement alg;
+ alg.initialize();
+ alg.setPropertyValue("PeaksWorkspace", inputName);
+ alg.setPropertyValue("ModifiedPeaksWorkspace", modPeaksName);
+ alg.setPropertyValue("FitInfoTable", fitTableName);
+ for (const auto &arg : args) {
+ alg.setPropertyValue(arg.first, arg.second);
+ }
+ alg.execute();
+ auto modifiedPeaksWS = ads.retrieveWS<PeaksWorkspace>(modPeaksName);
+ auto fitInfoWS = ads.retrieveWS<ITableWorkspace>(fitTableName);
+ ads.remove(inputName);
+ ads.remove(modPeaksName);
+ ads.remove(fitTableName);
+ return std::make_pair(modifiedPeaksWS, fitInfoWS);
+}
+}
class OptimizeCrystalPlacementTest : public CxxTest::TestSuite {
@@ -47,223 +73,171 @@ public:
delete suite;
}
- OptimizeCrystalPlacementTest() { initted = false; }
-
- void init() {
- if (initted)
- return;
- initted = true;
- LoadIsawPeaks alg;
- alg.initialize();
- alg.setProperty("Filename", "TOPAZ_5637_8.peaks");
- alg.setProperty("OutputWorkspace", "abcd");
- alg.execute();
-
- alg.setProperty("OutputWorkspace", "abcd");
- API::Workspace_sptr ows = alg.getProperty("OutputWorkspace");
- peaks = boost::dynamic_pointer_cast<DataObjects::PeaksWorkspace>(ows);
-
- LoadIsawUB loadUB;
- loadUB.initialize();
- loadUB.setProperty("InputWorkspace",
- alg.getPropertyValue("OutputWorkspace"));
- loadUB.setProperty("Filename", "ls5637.mat");
- loadUB.execute();
-
- // peaks->setName("abcd");
- }
void test_basic() {
- init();
- OptimizeCrystalPlacement alg;
- alg.initialize();
- alg.setPropertyValue("PeaksWorkspace", "abcd");
- alg.setProperty("PeaksWorkspace", peaks);
- alg.setPropertyValue("ModifiedPeaksWorkspace", "ModPeaks");
- alg.setPropertyValue("FitInfoTable", "FitInfoTable");
- alg.execute();
-
- alg.setPropertyValue("ModifiedPeaksWorkspace", "ModPeaks");
- peaks1 = alg.getProperty("ModifiedPeaksWorkspace");
- alg.setPropertyValue("FitInfoTable", "FitInfoTable");
- boost::shared_ptr<ITableWorkspace> table = alg.getProperty("FitInfoTable");
-
- Kernel::Matrix<double> Gon;
- Gon.zeroMatrix();
- Kernel::Matrix<double> ZMat(Gon);
-
- Kernel::Matrix<double> Rotx =
- PeakHKLErrors::RotationMatrixAboutRegAxis(0.5, 'x');
- Kernel::Matrix<double> Roty =
- PeakHKLErrors::RotationMatrixAboutRegAxis(-1, 'y');
-
- for (int i = 0; i < peaks1->getNumberPeaks(); ++i)
- if (peaks1->getPeak(i).getRunNumber() == 5638) {
- Geometry::IPeak &peak = peaks1->getPeak(i);
- if (Gon == ZMat) {
- origGon5638 = peak.getGoniometerMatrix();
- Gon = Rotx * Roty * origGon5638;
+ auto modPeaksNoFix = calculatePlacementUnfixed();
+ Matrix<double> goniomMat, origGon5638Mat;
+ const auto rotx = PeakHKLErrors::RotationMatrixAboutRegAxis(0.5, 'x');
+ const auto roty = PeakHKLErrors::RotationMatrixAboutRegAxis(-1, 'y');
+
+ const auto npeaks = modPeaksNoFix->getNumberPeaks();
+ for (int i = 0; i < npeaks; ++i) {
+ if (modPeaksNoFix->getPeak(i).getRunNumber() == 5638) {
+ auto &peak = modPeaksNoFix->getPeak(i);
+ if (origGon5638Mat.numRows() == 0) {
+ origGon5638Mat = peak.getGoniometerMatrix();
+ goniomMat = rotx * roty * origGon5638Mat;
}
- peak.setGoniometerMatrix(Gon);
+ peak.setGoniometerMatrix(goniomMat);
}
- Geometry::Goniometer GonInst(Gon);
- std::vector<double> chiphiOmega = GonInst.getEulerAngles("YZY");
-
- OptimizeCrystalPlacement alg1;
- alg1.initialize();
- API::AnalysisDataService::Instance().addOrReplace("abcd1", peaks1);
-
- alg1.setPropertyValue("PeaksWorkspace", "abcd1");
- alg1.setPropertyValue("ModifiedPeaksWorkspace", "ModPeaks");
- alg1.setPropertyValue("FitInfoTable", "FitInfoTable1");
- alg1.setProperty("KeepGoniometerFixedfor", "5637");
- alg1.execute();
-
- alg1.setPropertyValue("FitInfoTable", "FitInfoTable1");
- table = alg1.getProperty("FitInfoTable");
-
- Geometry::Goniometer IGon(origGon5638);
- std::vector<double> GonAngles5638 = IGon.getEulerAngles("YZY");
-
- for (size_t i = 0; i < table->rowCount(); ++i) {
- std::string nm = table->String(i, 0);
+ }
+ Goniometer instGoniom(goniomMat);
+ std::vector<double> chiphiOmega = instGoniom.getEulerAngles("YZY");
+ auto resultsFix5637 = runOptimizePlacement(
+ modPeaksNoFix, {{"KeepGoniometerFixedfor", "5637"}});
+ auto fitInfoFix5637 = resultsFix5637.second;
+ const auto angles5638 = Goniometer(origGon5638Mat).getEulerAngles("YZY");
+
+ for (size_t i = 0; i < fitInfoFix5637->rowCount(); ++i) {
+ std::string nm = fitInfoFix5637->String(i, 0);
double d = 0.0;
if (nm == "chi5638")
- d = GonAngles5638[1] - table->Double(i, 1);
+ d = angles5638[1] - fitInfoFix5637->Double(i, 1);
else if (nm == "phi5638")
- d = GonAngles5638[2] - table->Double(i, 1);
+ d = angles5638[2] - fitInfoFix5637->Double(i, 1);
else if (nm == "omega5638")
- d = GonAngles5638[0] - table->Double(i, 1);
+ d = angles5638[0] - fitInfoFix5637->Double(i, 1);
TS_ASSERT_DELTA(d, 0, .3);
}
}
void test_tilt() {
- init();
- Kernel::Matrix<double> tilt =
- PeakHKLErrors::RotationMatrixAboutRegAxis(1, 'x') *
- PeakHKLErrors::RotationMatrixAboutRegAxis(-2, 'y') *
- PeakHKLErrors::RotationMatrixAboutRegAxis(1.3, 'z');
-
- origGon5637.zeroMatrix();
- Kernel::Matrix<double> ZMat;
- ZMat.zeroMatrix();
+ auto modPeaksNoFix = calculatePlacementUnfixed();
+ const auto rotx = PeakHKLErrors::RotationMatrixAboutRegAxis(0.5, 'x');
+ const auto roty = PeakHKLErrors::RotationMatrixAboutRegAxis(-1, 'y');
+
+ Matrix<double> goniomMat, origGon5638Mat;
+ const auto npeaks = modPeaksNoFix->getNumberPeaks();
+ for (int i = 0; i < npeaks; ++i) {
+ if (modPeaksNoFix->getPeak(i).getRunNumber() == 5638) {
+ auto &peak = modPeaksNoFix->getPeak(i);
+ if (origGon5638Mat.numRows() == 0) {
+ origGon5638Mat = peak.getGoniometerMatrix();
+ goniomMat = rotx * roty * origGon5638Mat;
+ }
+ peak.setGoniometerMatrix(goniomMat);
+ }
+ }
- for (int i = 0; i < peaks1->getNumberPeaks(); ++i) {
- Geometry::IPeak &peak = peaks1->getPeak(i);
- int RunNum = peak.getRunNumber();
+ const auto tilt = PeakHKLErrors::RotationMatrixAboutRegAxis(1, 'x') *
+ PeakHKLErrors::RotationMatrixAboutRegAxis(-2, 'y') *
+ PeakHKLErrors::RotationMatrixAboutRegAxis(1.3, 'z');
- Kernel::Matrix<double> GG;
- if (RunNum == 5637) {
- if (origGon5637 == ZMat)
- origGon5637 = peak.getGoniometerMatrix();
+ Matrix<double> origGon5637Mat;
+ for (int i = 0; i < npeaks; ++i) {
+ auto &peak = modPeaksNoFix->getPeak(i);
+ const int runNum = peak.getRunNumber();
- peak.setGoniometerMatrix(tilt * origGon5637);
+ Matrix<double> GG;
+ if (runNum == 5637) {
+ if (origGon5637Mat.numRows() == 0) {
+ origGon5637Mat = peak.getGoniometerMatrix();
+ }
+ peak.setGoniometerMatrix(tilt * origGon5637Mat);
} else
- peak.setGoniometerMatrix(tilt * origGon5638);
+ peak.setGoniometerMatrix(tilt * origGon5638Mat);
}
- Geometry::Goniometer IGon(origGon5638);
- std::vector<double> GonAngles5638 = IGon.getEulerAngles("YZY");
-
- Geometry::Goniometer IGon2(origGon5637);
- std::vector<double> GonAngles5637 = IGon2.getEulerAngles("YZY");
-
- OptimizeCrystalPlacement alg;
- alg.initialize();
- API::AnalysisDataService::Instance().addOrReplace("abcd2", peaks1);
-
- alg.setPropertyValue("PeaksWorkspace", "abcd2");
- alg.setPropertyValue("ModifiedPeaksWorkspace", "ModPeaks");
- alg.setPropertyValue("FitInfoTable", "FitInfoTable2");
- alg.setProperty("KeepGoniometerFixedfor", "5637,5638");
- alg.setProperty("OptimizeGoniometerTilt", true);
- alg.execute();
- alg.setPropertyValue("FitInfoTable", "FitInfoTable2");
- boost::shared_ptr<ITableWorkspace> table = alg.getProperty("FitInfoTable");
+ const auto angles5638 = Goniometer(origGon5638Mat).getEulerAngles("YZY");
+ const auto angles5637 = Goniometer(origGon5637Mat).getEulerAngles("YZY");
+ auto resultsTiltFixBoth = runOptimizePlacement(
+ modPeaksNoFix, {{"KeepGoniometerFixedfor", "5637, 5638"},
+ {"OptimizeGoniometerTilt", "1"}});
- Kernel::V3D Rotxyz;
+ const auto table = resultsTiltFixBoth.second;
+ V3D rotXYZ;
for (size_t i = 0; i < table->rowCount(); ++i) {
- std::string nm = table->String(i, 0);
-
+ const std::string nm = table->String(i, 0);
if (nm == "GonRotx")
- Rotxyz[0] = table->Double(i, 1);
-
+ rotXYZ[0] = table->Double(i, 1);
else if (nm == "GonRoty")
- Rotxyz[1] = table->Double(i, 1);
-
+ rotXYZ[1] = table->Double(i, 1);
else if (nm == "GonRotz")
- Rotxyz[2] = table->Double(i, 1);
+ rotXYZ[2] = table->Double(i, 1);
}
- Kernel::Matrix<double> tilt2 =
- PeakHKLErrors::RotationMatrixAboutRegAxis(Rotxyz[0], 'x') *
- PeakHKLErrors::RotationMatrixAboutRegAxis(Rotxyz[1], 'y') *
- PeakHKLErrors::RotationMatrixAboutRegAxis(Rotxyz[2], 'z');
-
- Kernel::Matrix<double> Change = tilt2 * tilt;
-
- Geometry::Goniometer IGon3(Change * origGon5637);
- std::vector<double> GonAngles5637a = IGon3.getEulerAngles("YZY");
-
- Geometry::Goniometer IGon4(Change * origGon5638);
- std::vector<double> GonAngles5638a = IGon4.getEulerAngles("YZY");
+ const auto tilt2 =
+ PeakHKLErrors::RotationMatrixAboutRegAxis(rotXYZ[0], 'x') *
+ PeakHKLErrors::RotationMatrixAboutRegAxis(rotXYZ[1], 'y') *
+ PeakHKLErrors::RotationMatrixAboutRegAxis(rotXYZ[2], 'z');
+ const auto tiltChange = tilt2 * tilt;
+ const auto angles5637a =
+ Goniometer(tiltChange * origGon5637Mat).getEulerAngles("YZY");
+ const auto angles5638a =
+ Goniometer(tiltChange * origGon5638Mat).getEulerAngles("YZY");
for (int i = 0; i < 3; i++) {
- TS_ASSERT_DELTA(GonAngles5637[i], GonAngles5637a[i], .2);
- TS_ASSERT_DELTA(GonAngles5638[i], GonAngles5638a[i], .15);
+ TS_ASSERT_DELTA(angles5637[i], angles5637a[i], .2);
+ TS_ASSERT_DELTA(angles5638[i], angles5638a[i], .15);
}
}
void test_SamplePosition() {
- init();
- Geometry::IPeak &peak = peaks1->getPeak(0);
- boost::shared_ptr<const Geometry::Instrument> Inst = peak.getInstrument();
- Kernel::V3D SampPos(.0003, -.00025, .00015);
-
- boost::shared_ptr<Geometry::ParameterMap> pmap =
- Inst->getParameterMap(); // check if parameterized.
- Geometry::IComponent_const_sptr sample = Inst->getSample();
-
- pmap->addPositionCoordinate(sample.get(), "x", SampPos.X());
- pmap->addPositionCoordinate(sample.get(), "y", SampPos.Y());
- pmap->addPositionCoordinate(sample.get(), "z", SampPos.Z());
- boost::shared_ptr<const Geometry::Instrument> newInstr(
- new Geometry::Instrument(Inst->baseInstrument(), pmap));
-
- for (int i = 0; i < peaks1->getNumberPeaks(); ++i)
- peaks1->getPeak(i).setInstrument(newInstr);
- OptimizeCrystalPlacement alg;
- alg.initialize();
-
- API::AnalysisDataService::Instance().addOrReplace("abcd3", peaks1);
-
- alg.setPropertyValue("PeaksWorkspace", "abcd3");
- alg.setPropertyValue("ModifiedPeaksWorkspace", "ModPeaks");
- alg.setPropertyValue("FitInfoTable", "FitInfoTable2");
- alg.setProperty("KeepGoniometerFixedfor", "5637,5638");
- alg.setProperty("AdjustSampleOffsets", true);
- alg.execute();
-
- alg.setPropertyValue("FitInfoTable", "FitInfoTable2");
- boost::shared_ptr<ITableWorkspace> table = alg.getProperty("FitInfoTable");
+ auto modPeaksNoFix = calculatePlacementUnfixed();
+ const auto &peak = modPeaksNoFix->getPeak(0);
+ auto inst = peak.getInstrument();
+ const V3D sampPos(.0003, -.00025, .00015);
+
+ auto pmap = inst->getParameterMap();
+ auto sample = inst->getSample();
+ pmap->addPositionCoordinate(sample.get(), "x", sampPos.X());
+ pmap->addPositionCoordinate(sample.get(), "y", sampPos.Y());
+ pmap->addPositionCoordinate(sample.get(), "z", sampPos.Z());
+ auto newInst =
+ boost::make_shared<const Instrument>(inst->baseInstrument(), pmap);
+
+ for (int i = 0; i < modPeaksNoFix->getNumberPeaks(); ++i) {
+ modPeaksNoFix->getPeak(i).setInstrument(newInst);
+ }
+ // optimize
+ const auto resultsSamplePos = runOptimizePlacement(
+ modPeaksNoFix, {{"KeepGoniometerFixedfor", "5637, 5638"},
+ {"AdjustSampleOffsets", "1"}});
+ const auto table = resultsSamplePos.second;
TS_ASSERT_DELTA(table->Double(0, 1), 0, .00024);
TS_ASSERT_DELTA(table->Double(1, 1), 0, .00024);
TS_ASSERT_DELTA(table->Double(2, 1), 0, .00024);
-
- /* for (size_t i = 0; i < table->rowCount(); ++i)
- {
- std::string nm = table->String(i, 0);
- std::cout<<nm<<","<<table->Double(i,1)<<","<<table->Double(i,2)<<'\n';
- }
- */
}
private:
- DataObjects::PeaksWorkspace_sptr peaks;
- DataObjects::PeaksWorkspace_sptr peaks1;
- Kernel::Matrix<double> origGon5637, origGon5638;
- bool initted;
+ // Helper method to load peaks and optimize them in the basic
+ // case
+ PeaksWorkspace_sptr calculatePlacementUnfixed() {
+ auto peaksFileWS = loadTestPeaksInput();
+ auto resultsNoFix = runOptimizePlacement(peaksFileWS);
+ return resultsNoFix.first;
+ }
+
+ PeaksWorkspace_sptr loadTestPeaksInput() {
+ using Mantid::Crystal::LoadIsawPeaks;
+ using Mantid::Crystal::LoadIsawUB;
+ // Load peaks input file and UB
+ LoadIsawPeaks alg;
+ alg.setChild(true);
+ alg.initialize();
+ alg.setProperty("Filename", "TOPAZ_5637_8.peaks");
+ alg.setProperty("OutputWorkspace", "__");
+ alg.execute();
+ Workspace_sptr peaksWS = alg.getProperty("OutputWorkspace");
+ LoadIsawUB loadUB;
+ loadUB.setChild(true);
+ loadUB.initialize();
+ loadUB.setProperty("InputWorkspace", peaksWS);
+ loadUB.setProperty("Filename", "ls5637.mat");
+ loadUB.execute();
+ Workspace_sptr ows = loadUB.getProperty("InputWorkspace");
+ return boost::dynamic_pointer_cast<PeaksWorkspace>(ows);
+ }
};
#endif /* OPTIMIZECRYSTALPLACEMENTTEST_H_ */