From 424fc625647993efc02fadcecf56f62b2d743a7f Mon Sep 17 00:00:00 2001
From: Martyn Gigg <martyn.gigg@gmail.com>
Date: Tue, 26 Nov 2019 15:24:46 +0000
Subject: [PATCH] Accept OrientedLattice by unique_ptr
The overwhelming use case for this method is to
take ownership of a lattice object into Sample.
Using unique_ptr clarifies that this is happening
at the call site and forces a caller to make copy
if that is truly the desired behaviour. The old code
make a copy internally but this was not obvious
from the method call.
---
Framework/API/inc/MantidAPI/Sample.h | 8 +--
Framework/API/src/Sample.cpp | 10 ++--
Framework/API/test/ExperimentInfoTest.h | 12 ++--
Framework/API/test/MatrixWorkspaceTest.h | 5 +-
.../API/test/MultipleExperimentInfosTest.h | 7 +--
.../API/test/OrientedLatticeValidatorTest.h | 4 +-
Framework/API/test/SampleTest.h | 53 ++++++++---------
Framework/Algorithms/src/CopySample.cpp | 7 ++-
Framework/Algorithms/test/CopySampleTest.h | 10 ++--
Framework/Crystal/src/CalculateUMatrix.cpp | 8 +--
Framework/Crystal/src/FindUBUsingFFT.cpp | 14 ++---
.../Crystal/src/FindUBUsingIndexedPeaks.cpp | 20 +++----
.../src/FindUBUsingLatticeParameters.cpp | 22 +++----
Framework/Crystal/src/FindUBUsingMinMaxD.cpp | 14 ++---
.../src/GoniometerAnglesFromPhiRotation.cpp | 16 +++---
Framework/Crystal/src/LoadIsawUB.cpp | 10 ++--
.../src/OptimizeLatticeForCellType.cpp | 25 ++++----
.../Crystal/src/PredictSatellitePeaks.cpp | 57 +++++++++----------
Framework/Crystal/src/SelectCellOfType.cpp | 17 +++---
Framework/Crystal/src/SelectCellWithForm.cpp | 17 +++---
Framework/Crystal/src/SetUB.cpp | 24 ++++----
Framework/Crystal/src/TransformHKL.cpp | 3 +-
Framework/Crystal/test/AddPeakHKLTest.h | 7 +--
.../Crystal/test/CalculatePeaksHKLTest.h | 17 ++----
Framework/Crystal/test/ClearUBTest.h | 11 ++--
Framework/Crystal/test/HasUBTest.h | 13 ++---
Framework/Crystal/test/IndexPeaksTest.h | 20 +++----
Framework/Crystal/test/SelectCellOfTypeTest.h | 8 +--
.../Crystal/test/SelectCellWithFormTest.h | 8 +--
.../Crystal/test/ShowPossibleCellsTest.h | 8 +--
Framework/Crystal/test/SortHKLTest.h | 4 +-
.../test/StatisticsOfPeaksWorkspaceTest.h | 4 +-
Framework/Crystal/test/TransformHKLTest.h | 6 +-
.../DataObjects/test/PeaksWorkspaceTest.h | 4 +-
.../test/WorkspaceValidatorsTest.h | 3 +-
Framework/MDAlgorithms/src/LoadSQW.cpp | 5 +-
Framework/MDAlgorithms/src/LoadSQW2.cpp | 3 +-
.../test/CalculateCoverageDGSTest.h | 4 +-
.../test/ConvertToMDMinMaxGlobalTest.h | 4 +-
.../test/ConvertToMDMinMaxLocalTest.h | 5 +-
.../MDAlgorithms/test/ConvertToQ3DdETest.h | 49 +++++-----------
Framework/MDAlgorithms/test/CutMDTest.h | 5 +-
.../test/IntegrateEllipsoidsTest.h | 6 +-
.../IntegrateEllipsoidsWithSatellitesTest.h | 18 +++---
Framework/MDAlgorithms/test/MDWSTransfTest.h | 28 ++++-----
.../SingleCrystalDiffractionTestHelper.cpp | 6 +-
.../src/WorkspaceCreationHelper.cpp | 16 +++---
.../src/InstrumentWidgetPickTab.cpp | 4 +-
48 files changed, 294 insertions(+), 335 deletions(-)
diff --git a/Framework/API/inc/MantidAPI/Sample.h b/Framework/API/inc/MantidAPI/Sample.h
index 178d4af1c78..38eac2a75d2 100644
--- a/Framework/API/inc/MantidAPI/Sample.h
+++ b/Framework/API/inc/MantidAPI/Sample.h
@@ -78,11 +78,9 @@ public:
const Geometry::OrientedLattice &getOrientedLattice() const;
/// Get a reference to the sample's OrientedLattice
Geometry::OrientedLattice &getOrientedLattice();
- /** Set the pointer to OrientedLattice defining the sample's lattice and
- orientation.
- No copying is done in the class, but the class deletes pointer on
- destruction so the application, providing the pointer should not do it*/
- void setOrientedLattice(Geometry::OrientedLattice *latt);
+ /// Set the pointer to OrientedLattice defining the sample's lattice and
+ /// orientation
+ void setOrientedLattice(std::unique_ptr<Geometry::OrientedLattice> lattice);
bool hasOrientedLattice() const;
//@}
diff --git a/Framework/API/src/Sample.cpp b/Framework/API/src/Sample.cpp
index 2de319fb526..472507f8265 100644
--- a/Framework/API/src/Sample.cpp
+++ b/Framework/API/src/Sample.cpp
@@ -173,13 +173,11 @@ OrientedLattice &Sample::getOrientedLattice() {
/** Attach an OrientedLattice onto this sample
*
- * @param latt :: A pointer to a OrientedLattice.
+ * @param lattice :: A pointer to a OrientedLattice.
*/
-void Sample::setOrientedLattice(OrientedLattice *latt) {
- if (latt != nullptr)
- m_lattice = std::make_unique<OrientedLattice>(*latt);
- else
- m_lattice.reset(nullptr);
+void Sample::setOrientedLattice(
+ std::unique_ptr<Geometry::OrientedLattice> lattice) {
+ m_lattice = std::move(lattice);
}
/** @return true if the sample has an OrientedLattice */
diff --git a/Framework/API/test/ExperimentInfoTest.h b/Framework/API/test/ExperimentInfoTest.h
index 6f2e66911e2..b85cfc85c29 100644
--- a/Framework/API/test/ExperimentInfoTest.h
+++ b/Framework/API/test/ExperimentInfoTest.h
@@ -210,8 +210,8 @@ public:
ExperimentInfo ws;
ws.mutableRun().setProtonCharge(1.234);
ws.mutableSample().setName("test");
- OrientedLattice latt(1, 2, 3, 90, 90, 90);
- ws.mutableSample().setOrientedLattice(&latt);
+ ws.mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>(1, 2, 3, 90, 90, 90));
boost::shared_ptr<Instrument> inst1 = boost::make_shared<Instrument>();
inst1->setName("MyTestInst");
ws.setInstrument(inst1);
@@ -225,8 +225,8 @@ public:
ExperimentInfo ws;
ws.mutableRun().setProtonCharge(1.234);
ws.mutableSample().setName("test");
- OrientedLattice latt(1, 2, 3, 90, 90, 90);
- ws.mutableSample().setOrientedLattice(&latt);
+ ws.mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>(1, 2, 3, 90, 90, 90));
boost::shared_ptr<Instrument> inst1 = boost::make_shared<Instrument>();
inst1->setName("MyTestInst");
ws.setInstrument(inst1);
@@ -240,8 +240,8 @@ public:
ExperimentInfo ws;
ws.mutableRun().setProtonCharge(1.234);
ws.mutableSample().setName("test");
- OrientedLattice latt(1, 2, 3, 90, 90, 90);
- ws.mutableSample().setOrientedLattice(&latt);
+ ws.mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>(1, 2, 3, 90, 90, 90));
boost::shared_ptr<Instrument> inst1 = boost::make_shared<Instrument>();
inst1->setName("MyTestInst");
ws.setInstrument(inst1);
diff --git a/Framework/API/test/MatrixWorkspaceTest.h b/Framework/API/test/MatrixWorkspaceTest.h
index 069b4742d73..26918b99e08 100644
--- a/Framework/API/test/MatrixWorkspaceTest.h
+++ b/Framework/API/test/MatrixWorkspaceTest.h
@@ -2377,9 +2377,8 @@ public:
ws->hasOrientedLattice(), false);
// add an oriented lattice
- OrientedLattice *latt = new OrientedLattice(1.0, 2.0, 3.0, 90, 90, 90);
- ws->mutableSample().setOrientedLattice(latt);
- delete latt;
+ ws->mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>(1.0, 2.0, 3.0, 90, 90, 90));
TSM_ASSERT_EQUALS("A workspace with an oriented lattice should report true",
ws->hasOrientedLattice(), true);
diff --git a/Framework/API/test/MultipleExperimentInfosTest.h b/Framework/API/test/MultipleExperimentInfosTest.h
index 27f7c932be7..dd2f295385d 100644
--- a/Framework/API/test/MultipleExperimentInfosTest.h
+++ b/Framework/API/test/MultipleExperimentInfosTest.h
@@ -51,13 +51,12 @@ public:
MultipleExperimentInfos mei;
TS_ASSERT_EQUALS(mei.hasOrientedLattice(), false);
- OrientedLattice *latt = new OrientedLattice(1.0, 2.0, 3.0, 90, 90, 90);
-
// add some oriented lattices to the multiple experiment info
for (uint16_t i = 0; i < nExperimentInfosToAdd; ++i) {
ExperimentInfo_sptr experimentInfo = boost::make_shared<ExperimentInfo>();
mei.addExperimentInfo(experimentInfo);
- mei.getExperimentInfo(i)->mutableSample().setOrientedLattice(latt);
+ mei.getExperimentInfo(i)->mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>(1.0, 2.0, 3.0, 90, 90, 90));
TS_ASSERT_EQUALS(mei.hasOrientedLattice(), true);
}
@@ -72,8 +71,6 @@ public:
->mutableSample()
.clearOrientedLattice();
TS_ASSERT_EQUALS(mei.hasOrientedLattice(), false);
-
- delete latt;
}
};
diff --git a/Framework/API/test/OrientedLatticeValidatorTest.h b/Framework/API/test/OrientedLatticeValidatorTest.h
index e1ea0e364e4..51ee7075625 100644
--- a/Framework/API/test/OrientedLatticeValidatorTest.h
+++ b/Framework/API/test/OrientedLatticeValidatorTest.h
@@ -33,9 +33,9 @@ public:
}
void test_isValid_is_valid_when_latticeDefined() {
- OrientedLattice lattice;
auto info = boost::make_shared<ExperimentInfo>();
- info->mutableSample().setOrientedLattice(&lattice);
+ info->mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>());
OrientedLatticeValidator validator;
TS_ASSERT_EQUALS(validator.isValid(info), "");
diff --git a/Framework/API/test/SampleTest.h b/Framework/API/test/SampleTest.h
index 7fb28f51c45..1885279be63 100644
--- a/Framework/API/test/SampleTest.h
+++ b/Framework/API/test/SampleTest.h
@@ -76,26 +76,23 @@ public:
void test_OrientedLattice() {
Sample sample;
- OrientedLattice *latt = new OrientedLattice(1.0, 2.0, 3.0, 90, 90, 90);
-
- TS_ASSERT_THROWS_NOTHING(sample.setOrientedLattice(latt));
+ auto lattice = std::make_unique<OrientedLattice>(1.0, 2.0, 3.0, 90, 90, 90);
+ auto latticeAddress = lattice.get();
+ TS_ASSERT_THROWS_NOTHING(sample.setOrientedLattice(std::move(lattice)));
const OrientedLattice &retLatt = sample.getOrientedLattice();
- // Test that this references the correct object
- // TS_ASSERT_EQUALS(&retLatt, latt);//This is no longer correct.
- // setOrientedLattice makes a copy of the OrientedLattice object
- TS_ASSERT_EQUALS(retLatt.a(), 1.0);
+ // Test that this takes ownership of the lattice
+ TS_ASSERT_EQUALS(&retLatt, latticeAddress);
TS_ASSERT_EQUALS(retLatt.b(), 2.0);
TS_ASSERT_EQUALS(retLatt.c(), 3.0);
- delete latt;
}
void test_OrientedLattice_and_theCopyconstructor() {
Sample sample;
- // const std::string envName("TestKit");
- OrientedLattice *latt = new OrientedLattice(1.0, 2.0, 3.0, 90, 90, 90);
+ auto lattice = std::make_unique<OrientedLattice>(1.0, 2.0, 3.0, 90, 90, 90);
+ auto latticeAddress = lattice.get();
- TS_ASSERT_THROWS_NOTHING(sample.setOrientedLattice(latt));
+ TS_ASSERT_THROWS_NOTHING(sample.setOrientedLattice(std::move(lattice)));
// Copy constructor
Sample sample2(sample);
@@ -111,17 +108,16 @@ public:
const OrientedLattice &retLatt = sample2.getOrientedLattice();
// The copy does NOT refer to the same object
- TS_ASSERT_DIFFERS(&retLatt, latt);
+ TS_ASSERT_DIFFERS(&retLatt, latticeAddress);
TS_ASSERT_EQUALS(retLatt.a(), 1.0);
TS_ASSERT_EQUALS(retLatt.b(), 2.0);
TS_ASSERT_EQUALS(retLatt.c(), 3.0);
- delete latt;
}
void test_clearOrientedLattice() {
Sample sample;
- OrientedLattice *latt = new OrientedLattice(1.0, 2.0, 3.0, 90, 90, 90);
- TS_ASSERT_THROWS_NOTHING(sample.setOrientedLattice(latt));
+ TS_ASSERT_THROWS_NOTHING(sample.setOrientedLattice(
+ std::make_unique<OrientedLattice>(1.0, 2.0, 3.0, 90, 90, 90)));
TS_ASSERT(sample.hasOrientedLattice())
TS_ASSERT_THROWS_NOTHING(sample.getOrientedLattice())
@@ -131,14 +127,13 @@ public:
TS_ASSERT(!sample.hasOrientedLattice())
TS_ASSERT_THROWS(sample.getOrientedLattice(), std::runtime_error &)
- delete latt;
}
void test_clearOrientedLattice_and_the_copy_constructor() {
// Create a sample with an oriented lattice.
Sample sampleA;
- OrientedLattice *latticeA = new OrientedLattice(1.0, 2.0, 3.0, 90, 90, 90);
- TS_ASSERT_THROWS_NOTHING(sampleA.setOrientedLattice(latticeA));
+ TS_ASSERT_THROWS_NOTHING(sampleA.setOrientedLattice(
+ std::make_unique<OrientedLattice>(1.0, 2.0, 3.0, 90, 90, 90)));
// Copy the sample.
Sample sampleB(sampleA);
@@ -154,7 +149,7 @@ public:
// One should be cleared, the other should not.
TS_ASSERT(!sampleA.hasOrientedLattice())
- TS_ASSERT_THROWS(sampleA.getOrientedLattice(), std::runtime_error &)
+ TS_ASSERT_THROWS(sampleA.getOrientedLattice(), const std::runtime_error &)
TS_ASSERT(sampleB.hasOrientedLattice())
TS_ASSERT_THROWS_NOTHING(sampleB.getOrientedLattice())
@@ -165,17 +160,16 @@ public:
// Both should be cleared.
TS_ASSERT(!sampleA.hasOrientedLattice())
- TS_ASSERT_THROWS(sampleA.getOrientedLattice(), std::runtime_error &)
+ TS_ASSERT_THROWS(sampleA.getOrientedLattice(), const std::runtime_error &)
TS_ASSERT(!sampleB.hasOrientedLattice())
- TS_ASSERT_THROWS(sampleB.getOrientedLattice(), std::runtime_error &)
- delete latticeA;
+ TS_ASSERT_THROWS(sampleB.getOrientedLattice(), const std::runtime_error &)
}
void test_clearOrientedLattice_and_assignment() {
// Create a sample with an oriented lattice.
Sample sampleA;
- OrientedLattice *latticeA = new OrientedLattice(1.0, 2.0, 3.0, 90, 90, 90);
- TS_ASSERT_THROWS_NOTHING(sampleA.setOrientedLattice(latticeA));
+ TS_ASSERT_THROWS_NOTHING(sampleA.setOrientedLattice(
+ std::make_unique<OrientedLattice>(1.0, 2.0, 3.0, 90, 90, 90)));
// Create and then assign to the sample.
Sample sampleB;
@@ -192,7 +186,7 @@ public:
// One should be cleared, the other should not.
TS_ASSERT(!sampleA.hasOrientedLattice())
- TS_ASSERT_THROWS(sampleA.getOrientedLattice(), std::runtime_error &)
+ TS_ASSERT_THROWS(sampleA.getOrientedLattice(), const std::runtime_error &)
TS_ASSERT(sampleB.hasOrientedLattice())
TS_ASSERT_THROWS_NOTHING(sampleB.getOrientedLattice())
@@ -203,10 +197,9 @@ public:
// Both should be cleared.
TS_ASSERT(!sampleA.hasOrientedLattice())
- TS_ASSERT_THROWS(sampleA.getOrientedLattice(), std::runtime_error &)
+ TS_ASSERT_THROWS(sampleA.getOrientedLattice(), const std::runtime_error &)
TS_ASSERT(!sampleB.hasOrientedLattice())
- TS_ASSERT_THROWS(sampleB.getOrientedLattice(), std::runtime_error &)
- delete latticeA;
+ TS_ASSERT_THROWS(sampleB.getOrientedLattice(), const std::runtime_error &)
}
void test_setCrystalStructure() {
@@ -322,8 +315,8 @@ public:
sample.setShape(shape_sptr);
sample.setName("NameOfASample");
sample.setWidth(1.234);
- OrientedLattice latt(4, 5, 6, 90, 91, 92);
- sample.setOrientedLattice(&latt);
+ sample.setOrientedLattice(
+ std::make_unique<OrientedLattice>(4, 5, 6, 90, 91, 92));
auto sample2 = boost::make_shared<Sample>();
sample2->setName("test name for test_Multiple_Sample - 2");
sample.addSample(sample2);
diff --git a/Framework/Algorithms/src/CopySample.cpp b/Framework/Algorithms/src/CopySample.cpp
index f4da37a2d81..76dd0cc31ee 100644
--- a/Framework/Algorithms/src/CopySample.cpp
+++ b/Framework/Algorithms/src/CopySample.cpp
@@ -10,7 +10,7 @@
#include "MantidGeometry/Instrument/SampleEnvironment.h"
#include "MantidKernel/EnabledWhenProperty.h"
#include "MantidKernel/Material.h"
-#include "MantidKernel/System.h"
+
namespace Mantid {
namespace Algorithms {
@@ -20,6 +20,7 @@ DECLARE_ALGORITHM(CopySample)
using namespace Mantid::API;
using namespace Mantid::Kernel;
using Geometry::IObject;
+using Geometry::OrientedLattice;
using Geometry::SampleEnvironment;
//----------------------------------------------------------------------------------------------
@@ -196,7 +197,9 @@ void CopySample::copyParameters(Sample &from, Sample &to, bool nameFlag,
if (to.hasOrientedLattice() && orientationOnlyFlag) {
to.getOrientedLattice().setU(from.getOrientedLattice().getU());
} else {
- to.setOrientedLattice(&from.getOrientedLattice());
+ // copy over
+ to.setOrientedLattice(
+ std::make_unique<OrientedLattice>(from.getOrientedLattice()));
}
}
}
diff --git a/Framework/Algorithms/test/CopySampleTest.h b/Framework/Algorithms/test/CopySampleTest.h
index a3b3b6e50c2..601d62f85aa 100644
--- a/Framework/Algorithms/test/CopySampleTest.h
+++ b/Framework/Algorithms/test/CopySampleTest.h
@@ -51,9 +51,8 @@ public:
envName,
boost::make_shared<Container>(ShapeFactory().createShape(canShape)));
sample.setEnvironment(std::move(kit));
- OrientedLattice *latt = new OrientedLattice(1.0, 2.0, 3.0, 90, 90, 90);
- sample.setOrientedLattice(latt);
- delete latt;
+ sample.setOrientedLattice(
+ std::make_unique<OrientedLattice>(1.0, 2.0, 3.0, 90, 90, 90));
auto shape_sptr = ComponentCreationHelper::createCappedCylinder(
0.0127, 1.0, V3D(), V3D(0.0, 1.0, 0.0), "cyl");
shape_sptr->setMaterial(Material(
@@ -238,9 +237,8 @@ public:
ExperimentInfo_sptr ei1(new ExperimentInfo);
Sample s = createsample();
Sample s1;
- OrientedLattice *latt = new OrientedLattice(6.0, 7.0, 8.0, 90, 90, 90);
- s1.setOrientedLattice(latt);
- delete latt;
+ s1.setOrientedLattice(
+ std::make_unique<OrientedLattice>(6.0, 7.0, 8.0, 90, 90, 90));
s1.setName("newsample");
ei->mutableSample() = s;
TS_ASSERT_EQUALS(ew->addExperimentInfo(ei), 0);
diff --git a/Framework/Crystal/src/CalculateUMatrix.cpp b/Framework/Crystal/src/CalculateUMatrix.cpp
index 90323c0f5c7..2608453ac2b 100644
--- a/Framework/Crystal/src/CalculateUMatrix.cpp
+++ b/Framework/Crystal/src/CalculateUMatrix.cpp
@@ -56,8 +56,8 @@ void CalculateUMatrix::exec() {
double alpha = this->getProperty("alpha");
double beta = this->getProperty("beta");
double gamma = this->getProperty("gamma");
- OrientedLattice o(a, b, c, alpha, beta, gamma);
- Matrix<double> B = o.getB();
+ auto lattice = std::make_unique<OrientedLattice>(a, b, c, alpha, beta, gamma);
+ Matrix<double> B = lattice->getB();
PeaksWorkspace_sptr ws = this->getProperty("PeaksWorkspace");
if (!ws)
@@ -135,9 +135,9 @@ void CalculateUMatrix::exec() {
Eval[0][0], Eval[1][0], Eval[2][0],
Eval[3][0]); // the first column corresponds to the highest eigenvalue
DblMatrix U(qR.getRotation());
- o.setU(U);
+ lattice->setU(U);
- ws->mutableSample().setOrientedLattice(&o);
+ ws->mutableSample().setOrientedLattice(std::move(lattice));
}
} // namespace Crystal
diff --git a/Framework/Crystal/src/FindUBUsingFFT.cpp b/Framework/Crystal/src/FindUBUsingFFT.cpp
index d0fc7f3eb55..960b5591ea8 100644
--- a/Framework/Crystal/src/FindUBUsingFFT.cpp
+++ b/Framework/Crystal/src/FindUBUsingFFT.cpp
@@ -102,15 +102,13 @@ void FindUBUsingFFT::exec() {
<< n_peaks << " with tolerance of " << std::setprecision(3)
<< std::setw(5) << tolerance << "\n";
- OrientedLattice o_lattice;
- o_lattice.setUB(UB);
- o_lattice.setError(sigabc[0], sigabc[1], sigabc[2], sigabc[3], sigabc[4],
- sigabc[5]);
-
+ auto lattice = std::make_unique<OrientedLattice>();
+ lattice->setUB(UB);
+ lattice->setError(sigabc[0], sigabc[1], sigabc[2], sigabc[3], sigabc[4],
+ sigabc[5]);
// Show the modified lattice parameters
- g_log.notice() << o_lattice << "\n";
-
- ws->mutableSample().setOrientedLattice(&o_lattice);
+ g_log.notice() << *lattice << "\n";
+ ws->mutableSample().setOrientedLattice(std::move(lattice));
}
}
diff --git a/Framework/Crystal/src/FindUBUsingIndexedPeaks.cpp b/Framework/Crystal/src/FindUBUsingIndexedPeaks.cpp
index 0b4a621d2ee..94e156ea140 100644
--- a/Framework/Crystal/src/FindUBUsingIndexedPeaks.cpp
+++ b/Framework/Crystal/src/FindUBUsingIndexedPeaks.cpp
@@ -195,22 +195,22 @@ void FindUBUsingIndexedPeaks::exec() {
<< satetolerance << " ,out of " << n_peaks << " Peaks \n";
g_log.notice(stream.str());
- OrientedLattice o_lattice;
- o_lattice.setUB(UB);
- o_lattice.setModUB(modUB);
- o_lattice.setError(sigabc[0], sigabc[1], sigabc[2], sigabc[3], sigabc[4],
- sigabc[5]);
+ auto o_lattice = std::make_unique<OrientedLattice>();
+ o_lattice->setUB(UB);
+ o_lattice->setModUB(modUB);
+ o_lattice->setError(sigabc[0], sigabc[1], sigabc[2], sigabc[3], sigabc[4],
+ sigabc[5]);
double ind_count_inv = 1. / static_cast<double>(indexed_count);
errorHKL *= ind_count_inv;
- o_lattice.setErrorModHKL(errorHKL);
+ o_lattice->setErrorModHKL(errorHKL);
- o_lattice.setMaxOrder(MaxOrder);
- o_lattice.setCrossTerm(CrossTerm);
+ o_lattice->setMaxOrder(MaxOrder);
+ o_lattice->setCrossTerm(CrossTerm);
// Show the modified lattice parameters
- logLattice(o_lattice, ModDim);
+ logLattice(*o_lattice, ModDim);
- ws->mutableSample().setOrientedLattice(&o_lattice);
+ ws->mutableSample().setOrientedLattice(std::move(o_lattice));
}
}
void FindUBUsingIndexedPeaks::logLattice(OrientedLattice &o_lattice,
diff --git a/Framework/Crystal/src/FindUBUsingLatticeParameters.cpp b/Framework/Crystal/src/FindUBUsingLatticeParameters.cpp
index 297baea5c70..90d7c77fb7e 100644
--- a/Framework/Crystal/src/FindUBUsingLatticeParameters.cpp
+++ b/Framework/Crystal/src/FindUBUsingLatticeParameters.cpp
@@ -78,13 +78,13 @@ void FindUBUsingLatticeParameters::exec() {
if (!ws)
throw std::runtime_error("Could not read the peaks workspace");
- std::vector<Peak> &peaks = ws->getPeaks();
- size_t n_peaks = ws->getNumberPeaks();
+ const std::vector<Peak> &peaks = ws->getPeaks();
+ const int n_peaks = ws->getNumberPeaks();
std::vector<V3D> q_vectors;
q_vectors.reserve(n_peaks);
- for (size_t i = 0; i < n_peaks; i++)
+ for (int i = 0; i < n_peaks; i++)
q_vectors.emplace_back(peaks[i].getQSampleFrame());
Matrix<double> UB(3, 3, false);
@@ -104,11 +104,11 @@ void FindUBUsingLatticeParameters::exec() {
} else // tell user how many would be indexed
{ // and save the UB in the sample
char logInfo[200];
- int num_indexed = IndexingUtils::NumberIndexed(UB, q_vectors, tolerance);
+ const int num_indexed =
+ IndexingUtils::NumberIndexed(UB, q_vectors, tolerance);
sprintf(logInfo,
- std::string(
- "New UB will index %1d Peaks out of %1d with tolerance %5.3f")
- .c_str(),
+ "New UB will index %1d Peaks out of %1d with tolerance "
+ "%5.3f",
num_indexed, n_peaks, tolerance);
g_log.notice(std::string(logInfo));
@@ -122,13 +122,13 @@ void FindUBUsingLatticeParameters::exec() {
g_log.notice() << lattice << "\n";
sprintf(logInfo,
- std::string("Lattice Parameters (Refined - Input): %11.6f "
- "%11.6f %11.6f %11.6f %11.6f %11.6f")
- .c_str(),
+ "Lattice Parameters (Refined - Input): %11.6f "
+ "%11.6f %11.6f %11.6f %11.6f %11.6f",
calc_a - a, calc_b - b, calc_c - c, calc_alpha - alpha,
calc_beta - beta, calc_gamma - gamma);
g_log.notice(std::string(logInfo));
- ws->mutableSample().setOrientedLattice(&lattice);
+ ws->mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>(lattice));
}
}
diff --git a/Framework/Crystal/src/FindUBUsingMinMaxD.cpp b/Framework/Crystal/src/FindUBUsingMinMaxD.cpp
index 64d19446ee2..31fbde2970e 100644
--- a/Framework/Crystal/src/FindUBUsingMinMaxD.cpp
+++ b/Framework/Crystal/src/FindUBUsingMinMaxD.cpp
@@ -130,15 +130,13 @@ void FindUBUsingMinMaxD::exec() {
num_indexed, n_peaks, tolerance);
g_log.notice(std::string(logInfo));
- OrientedLattice o_lattice;
- o_lattice.setUB(UB);
- o_lattice.setError(sigabc[0], sigabc[1], sigabc[2], sigabc[3], sigabc[4],
- sigabc[5]);
-
+ auto lattice = std::make_unique<OrientedLattice>();
+ lattice->setUB(UB);
+ lattice->setError(sigabc[0], sigabc[1], sigabc[2], sigabc[3], sigabc[4],
+ sigabc[5]);
// Show the modified lattice parameters
- g_log.notice() << o_lattice << "\n";
-
- ws->mutableSample().setOrientedLattice(&o_lattice);
+ g_log.notice() << *lattice << "\n";
+ ws->mutableSample().setOrientedLattice(std::move(lattice));
}
}
diff --git a/Framework/Crystal/src/GoniometerAnglesFromPhiRotation.cpp b/Framework/Crystal/src/GoniometerAnglesFromPhiRotation.cpp
index 6ac8127857d..be21a867c7a 100644
--- a/Framework/Crystal/src/GoniometerAnglesFromPhiRotation.cpp
+++ b/Framework/Crystal/src/GoniometerAnglesFromPhiRotation.cpp
@@ -190,10 +190,10 @@ void GoniometerAnglesFromPhiRotation::exec() {
//----------------------------------------------
- Geometry::OrientedLattice lat2 = PeaksRun1->sample().getOrientedLattice();
-
- lat2.setUB(UB1);
- PeaksRun2->mutableSample().setOrientedLattice(&lat2);
+ auto lat2 = std::make_unique<OrientedLattice>(
+ PeaksRun1->sample().getOrientedLattice());
+ lat2->setUB(UB1);
+ PeaksRun2->mutableSample().setOrientedLattice(std::move(lat2));
if (!Run1HasOrientedLattice)
PeaksRun1->mutableSample().setOrientedLattice(nullptr);
@@ -366,13 +366,13 @@ void GoniometerAnglesFromPhiRotation::exec() {
PeaksRun2->getPeak(i).setGoniometerMatrix(Gon2a);
}
- OrientedLattice latt2(PeaksRun2->mutableSample().getOrientedLattice());
- // Kernel::Matrix<double> UB = latt2.getUB();
+ auto latt2 = std::make_unique<OrientedLattice>(
+ PeaksRun2->mutableSample().getOrientedLattice());
Rot.Invert();
Gon2a.Invert();
- latt2.setUB(Gon2a * Mk * UB1);
+ latt2->setUB(Gon2a * Mk * UB1);
- PeaksRun2->mutableSample().setOrientedLattice(&latt2);
+ PeaksRun2->mutableSample().setOrientedLattice(std::move(latt2));
}
/**
diff --git a/Framework/Crystal/src/LoadIsawUB.cpp b/Framework/Crystal/src/LoadIsawUB.cpp
index 209eb43e532..dc9158dd6a3 100644
--- a/Framework/Crystal/src/LoadIsawUB.cpp
+++ b/Framework/Crystal/src/LoadIsawUB.cpp
@@ -190,16 +190,16 @@ void LoadIsawUB::readModulatedUB(std::ifstream &in, DblMatrix &ub) {
throw std::invalid_argument("Must specify either a MatrixWorkspace or a "
"PeaksWorkspace or a MDWorkspace.");
- // Save it into the workspace
- ws->mutableSample().setOrientedLattice(latt.get());
-
- // Save it to every experiment info in MD workspaces
+ // Save a copy of it to every experiment info in MD workspaces
if ((MDWS != nullptr) && (MDWS->getNumExperimentInfo() > 1)) {
for (uint16_t i = 1; i < MDWS->getNumExperimentInfo(); i++) {
ws = MDWS->getExperimentInfo(i);
- ws->mutableSample().setOrientedLattice(latt.get());
+ ws->mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>(*latt));
}
}
+ // Save it into the main workspace
+ ws->mutableSample().setOrientedLattice(std::move(latt));
this->setProperty("InputWorkspace", ws1);
}
diff --git a/Framework/Crystal/src/OptimizeLatticeForCellType.cpp b/Framework/Crystal/src/OptimizeLatticeForCellType.cpp
index d646cc3d67e..3aaf58670ee 100644
--- a/Framework/Crystal/src/OptimizeLatticeForCellType.cpp
+++ b/Framework/Crystal/src/OptimizeLatticeForCellType.cpp
@@ -173,23 +173,24 @@ void OptimizeLatticeForCellType::exec() {
ub_alg->setProperty("gamma", refinedCell.gamma());
ub_alg->executeAsChildAlg();
DblMatrix UBnew = peakWS->mutableSample().getOrientedLattice().getUB();
- OrientedLattice o_lattice;
- o_lattice.setUB(UBnew);
+ auto o_lattice = std::make_unique<OrientedLattice>();
+ o_lattice->setUB(UBnew);
if (maxOrder > 0) {
- o_lattice.setModUB(modUB);
- o_lattice.setMaxOrder(maxOrder);
- o_lattice.setCrossTerm(crossTerms);
+ o_lattice->setModUB(modUB);
+ o_lattice->setMaxOrder(maxOrder);
+ o_lattice->setCrossTerm(crossTerms);
}
- o_lattice.set(refinedCell.a(), refinedCell.b(), refinedCell.c(),
- refinedCell.alpha(), refinedCell.beta(), refinedCell.gamma());
- o_lattice.setError(refinedCell.errora(), refinedCell.errorb(),
- refinedCell.errorc(), refinedCell.erroralpha(),
- refinedCell.errorbeta(), refinedCell.errorgamma());
+ o_lattice->set(refinedCell.a(), refinedCell.b(), refinedCell.c(),
+ refinedCell.alpha(), refinedCell.beta(),
+ refinedCell.gamma());
+ o_lattice->setError(refinedCell.errora(), refinedCell.errorb(),
+ refinedCell.errorc(), refinedCell.erroralpha(),
+ refinedCell.errorbeta(), refinedCell.errorgamma());
// Show the modified lattice parameters
- g_log.notice() << i_run->getName() << " " << o_lattice << "\n";
+ g_log.notice() << i_run->getName() << " " << *o_lattice << "\n";
- i_run->mutableSample().setOrientedLattice(&o_lattice);
+ i_run->mutableSample().setOrientedLattice(std::move(o_lattice));
setProperty("OutputChi2", chisq);
diff --git a/Framework/Crystal/src/PredictSatellitePeaks.cpp b/Framework/Crystal/src/PredictSatellitePeaks.cpp
index 70dcff85f74..2ab7870ba45 100644
--- a/Framework/Crystal/src/PredictSatellitePeaks.cpp
+++ b/Framework/Crystal/src/PredictSatellitePeaks.cpp
@@ -152,23 +152,22 @@ void PredictSatellitePeaks::exec() {
}
API::Sample sample = Peaks->mutableSample();
-
- OrientedLattice lattice = sample.getOrientedLattice();
+ auto lattice = std::make_unique<OrientedLattice>(sample.getOrientedLattice());
bool fromUB = getProperty("GetModVectorsFromUB");
if (fromUB) {
- offsets1 = lattice.getModVec(0);
- offsets2 = lattice.getModVec(1);
- offsets3 = lattice.getModVec(2);
+ offsets1 = lattice->getModVec(0);
+ offsets2 = lattice->getModVec(1);
+ offsets3 = lattice->getModVec(2);
if (maxOrder == 0)
- maxOrder = lattice.getMaxOrder();
- crossTerms = lattice.getCrossTerm();
+ maxOrder = lattice->getMaxOrder();
+ crossTerms = lattice->getCrossTerm();
} else {
- lattice.setModVec1(offsets1);
- lattice.setModVec2(offsets2);
- lattice.setModVec3(offsets3);
- lattice.setMaxOrder(maxOrder);
- lattice.setCrossTerm(crossTerms);
+ lattice->setModVec1(offsets1);
+ lattice->setModVec2(offsets2);
+ lattice->setModVec3(offsets3);
+ lattice->setMaxOrder(maxOrder);
+ lattice->setCrossTerm(crossTerms);
}
const auto instrument = Peaks->getInstrument();
@@ -176,7 +175,7 @@ void PredictSatellitePeaks::exec() {
outPeaks = boost::dynamic_pointer_cast<IPeaksWorkspace>(
WorkspaceFactory::Instance().createPeaks());
outPeaks->setInstrument(instrument);
- outPeaks->mutableSample().setOrientedLattice(&lattice);
+ outPeaks->mutableSample().setOrientedLattice(std::move(lattice));
Kernel::Matrix<double> goniometer;
goniometer.identityMatrix();
@@ -188,9 +187,9 @@ void PredictSatellitePeaks::exec() {
std::vector<V3D> possibleHKLs;
const double dMin = getProperty("MinDSpacing");
const double dMax = getProperty("MaxDSpacing");
- Geometry::HKLGenerator gen(lattice, dMin);
- auto dSpacingFilter =
- boost::make_shared<HKLFilterDRange>(lattice, dMin, dMax);
+ Geometry::HKLGenerator gen(outPeaks->sample().getOrientedLattice(), dMin);
+ auto dSpacingFilter = boost::make_shared<HKLFilterDRange>(
+ outPeaks->sample().getOrientedLattice(), dMin, dMax);
V3D hkl = *(gen.begin());
g_log.information() << "HKL range for d_min of " << dMin << " to d_max of "
@@ -207,7 +206,7 @@ void PredictSatellitePeaks::exec() {
size_t N = possibleHKLs.size();
N = max<size_t>(100, N);
- auto &UB = lattice.getUB();
+ const auto &UB = outPeaks->sample().getOrientedLattice().getUB();
goniometer = peak0.getGoniometerMatrix();
Progress prog(this, 0.0, 1.0, N);
vector<vector<int>> AlreadyDonePeaks;
@@ -260,22 +259,22 @@ void PredictSatellitePeaks::exec_peaks() {
API::Sample sample = Peaks->mutableSample();
- OrientedLattice lattice = sample.getOrientedLattice();
+ auto lattice = std::make_unique<OrientedLattice>(sample.getOrientedLattice());
bool fromUB = getProperty("GetModVectorsFromUB");
if (fromUB) {
- offsets1 = lattice.getModVec(0);
- offsets2 = lattice.getModVec(1);
- offsets3 = lattice.getModVec(2);
+ offsets1 = lattice->getModVec(0);
+ offsets2 = lattice->getModVec(1);
+ offsets3 = lattice->getModVec(2);
if (maxOrder == 0)
- maxOrder = lattice.getMaxOrder();
- crossTerms = lattice.getCrossTerm();
+ maxOrder = lattice->getMaxOrder();
+ crossTerms = lattice->getCrossTerm();
} else {
- lattice.setModVec1(offsets1);
- lattice.setModVec2(offsets2);
- lattice.setModVec3(offsets3);
- lattice.setMaxOrder(maxOrder);
- lattice.setCrossTerm(crossTerms);
+ lattice->setModVec1(offsets1);
+ lattice->setModVec2(offsets2);
+ lattice->setModVec3(offsets3);
+ lattice->setMaxOrder(maxOrder);
+ lattice->setCrossTerm(crossTerms);
}
bool includePeaksInRange = false;
@@ -293,7 +292,7 @@ void PredictSatellitePeaks::exec_peaks() {
outPeaks = boost::dynamic_pointer_cast<IPeaksWorkspace>(
WorkspaceFactory::Instance().createPeaks());
outPeaks->setInstrument(instrument);
- outPeaks->mutableSample().setOrientedLattice(&lattice);
+ outPeaks->mutableSample().setOrientedLattice(std::move(lattice));
vector<vector<int>> AlreadyDonePeaks;
HKLFilterWavelength lambdaFilter(DblMatrix(3, 3, true), 0.1, 100.);
diff --git a/Framework/Crystal/src/SelectCellOfType.cpp b/Framework/Crystal/src/SelectCellOfType.cpp
index 6b5b95f6122..69df078fcb7 100644
--- a/Framework/Crystal/src/SelectCellOfType.cpp
+++ b/Framework/Crystal/src/SelectCellOfType.cpp
@@ -83,8 +83,10 @@ void SelectCellOfType::exec() {
throw std::runtime_error("Could not read the peaks workspace");
}
- OrientedLattice o_lattice = ws->mutableSample().getOrientedLattice();
- Matrix<double> UB = o_lattice.getUB();
+ // copy current lattice
+ auto o_lattice = std::make_unique<OrientedLattice>(
+ ws->mutableSample().getOrientedLattice());
+ Matrix<double> UB = o_lattice->getUB();
if (!IndexingUtils::CheckUB(UB)) {
throw std::runtime_error(
@@ -117,12 +119,10 @@ void SelectCellOfType::exec() {
std::vector<double> sigabc(6);
SelectCellWithForm::DetermineErrors(sigabc, newUB, ws, tolerance);
//----------------------------------------------
- o_lattice.setUB(newUB);
+ o_lattice->setUB(newUB);
- o_lattice.setError(sigabc[0], sigabc[1], sigabc[2], sigabc[3], sigabc[4],
- sigabc[5]);
-
- ws->mutableSample().setOrientedLattice(&o_lattice);
+ o_lattice->setError(sigabc[0], sigabc[1], sigabc[2], sigabc[3], sigabc[4],
+ sigabc[5]);
std::vector<Peak> &peaks = ws->getPeaks();
size_t n_peaks = ws->getNumberPeaks();
@@ -130,7 +130,7 @@ void SelectCellOfType::exec() {
int num_indexed = 0;
double average_error = 0.0;
- if (o_lattice.getMaxOrder() == 0) {
+ if (o_lattice->getMaxOrder() == 0) {
std::vector<V3D> miller_indices;
std::vector<V3D> q_vectors;
for (size_t i = 0; i < n_peaks; i++) {
@@ -151,6 +151,7 @@ void SelectCellOfType::exec() {
peaks[i].setHKL(T * peaks[i].getHKL());
}
}
+ ws->mutableSample().setOrientedLattice(std::move(o_lattice));
// Tell the user what happened.
g_log.notice() << "Re-indexed the peaks with the new UB. \n";
diff --git a/Framework/Crystal/src/SelectCellWithForm.cpp b/Framework/Crystal/src/SelectCellWithForm.cpp
index c9be3930a97..c848df75d12 100644
--- a/Framework/Crystal/src/SelectCellWithForm.cpp
+++ b/Framework/Crystal/src/SelectCellWithForm.cpp
@@ -112,8 +112,10 @@ void SelectCellWithForm::exec() {
throw std::runtime_error("Could not read the peaks workspace");
}
- OrientedLattice o_lattice = ws->mutableSample().getOrientedLattice();
- Matrix<double> UB = o_lattice.getUB();
+ // copy current lattice
+ auto o_lattice = std::make_unique<OrientedLattice>(
+ ws->mutableSample().getOrientedLattice());
+ Matrix<double> UB = o_lattice->getUB();
bool allowPermutations = this->getProperty("AllowPermutations");
@@ -147,14 +149,12 @@ void SelectCellWithForm::exec() {
// least squares optimization
//----------------------------------------------
- o_lattice.setUB(newUB);
+ o_lattice->setUB(newUB);
std::vector<double> sigabc(6);
DetermineErrors(sigabc, newUB, ws, tolerance);
- o_lattice.setError(sigabc[0], sigabc[1], sigabc[2], sigabc[3], sigabc[4],
- sigabc[5]);
-
- ws->mutableSample().setOrientedLattice(&o_lattice);
+ o_lattice->setError(sigabc[0], sigabc[1], sigabc[2], sigabc[3], sigabc[4],
+ sigabc[5]);
std::vector<Peak> &peaks = ws->getPeaks();
size_t n_peaks = ws->getNumberPeaks();
@@ -162,7 +162,7 @@ void SelectCellWithForm::exec() {
int num_indexed = 0;
double average_error = 0.0;
- if (o_lattice.getMaxOrder() == 0) {
+ if (o_lattice->getMaxOrder() == 0) {
std::vector<V3D> miller_indices;
std::vector<V3D> q_vectors;
for (size_t i = 0; i < n_peaks; i++) {
@@ -183,6 +183,7 @@ void SelectCellWithForm::exec() {
peaks[i].setHKL(T * peaks[i].getHKL());
}
}
+ ws->mutableSample().setOrientedLattice(std::move(o_lattice));
// Tell the user what happened.
g_log.notice() << "Re-indexed the peaks with the new UB. \n";
diff --git a/Framework/Crystal/src/SetUB.cpp b/Framework/Crystal/src/SetUB.cpp
index d98d86c56d5..92522470405 100644
--- a/Framework/Crystal/src/SetUB.cpp
+++ b/Framework/Crystal/src/SetUB.cpp
@@ -95,7 +95,7 @@ void SetUB::init() {
@throws :: |B.u|=0 or |B.v|=0 or u||v
*/
void SetUB::exec() {
- Mantid::Geometry::OrientedLattice o;
+ std::unique_ptr<Mantid::Geometry::OrientedLattice> lattice;
std::vector<double> UBvec = getProperty("UB");
Mantid::Kernel::DblMatrix UBMatrix(UBvec), zeroMatrix(3, 3);
if (UBMatrix == zeroMatrix) {
@@ -109,14 +109,16 @@ void SetUB::exec() {
std::vector<double> u = getProperty("u");
std::vector<double> v = getProperty("v");
- o = Mantid::Geometry::OrientedLattice(a, b, c, alpha, beta, gamma);
- o.setUFromVectors(Mantid::Kernel::V3D(u[0], u[1], u[2]),
- Mantid::Kernel::V3D(v[0], v[1], v[2]));
+ lattice = std::make_unique<OrientedLattice>(a, b, c, alpha, beta, gamma);
+ lattice->setUFromVectors(Mantid::Kernel::V3D(u[0], u[1], u[2]),
+ Mantid::Kernel::V3D(v[0], v[1], v[2]));
} else {
if (UBMatrix.determinant() == 0)
throw std::invalid_argument("UB matrix determinant is 0");
- else
- o.setUB(UBMatrix);
+ else {
+ lattice = std::make_unique<OrientedLattice>();
+ lattice->setUB(UBMatrix);
+ }
}
// now attach the oriented lattice to the workspace
@@ -130,8 +132,10 @@ void SetUB::exec() {
if ((sampleNumber == EMPTY_INT()) ||
(sampleNumber < 0)) // copy to all samples
{
- for (uint16_t i = 0; i < mdws->getNumExperimentInfo(); i++)
- mdws->getExperimentInfo(i)->mutableSample().setOrientedLattice(&o);
+ for (uint16_t i = 0; i < mdws->getNumExperimentInfo(); i++) {
+ mdws->getExperimentInfo(i)->mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>(*lattice));
+ }
} else // copy to a single sample
{
if (static_cast<uint16_t>(sampleNumber) >
@@ -144,14 +148,14 @@ void SetUB::exec() {
}
mdws->getExperimentInfo(static_cast<uint16_t>(sampleNumber))
->mutableSample()
- .setOrientedLattice(&o);
+ .setOrientedLattice(std::move(lattice));
}
} else // peaks workspace or matrix workspace
{
ExperimentInfo_sptr ei = boost::dynamic_pointer_cast<ExperimentInfo>(ws);
if (!ei)
throw std::invalid_argument("Wrong type of workspace");
- ei->mutableSample().setOrientedLattice(&o);
+ ei->mutableSample().setOrientedLattice(std::move(lattice));
}
this->setProperty("Workspace", ws);
}
diff --git a/Framework/Crystal/src/TransformHKL.cpp b/Framework/Crystal/src/TransformHKL.cpp
index cde96d87420..9167d87f5d6 100644
--- a/Framework/Crystal/src/TransformHKL.cpp
+++ b/Framework/Crystal/src/TransformHKL.cpp
@@ -123,7 +123,8 @@ void TransformHKL::exec() {
SelectCellWithForm::DetermineErrors(sigabc, UB, ws, tolerance);
o_lattice.setError(sigabc[0], sigabc[1], sigabc[2], sigabc[3], sigabc[4],
sigabc[5]);
- ws->mutableSample().setOrientedLattice(&o_lattice);
+ ws->mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>(o_lattice));
std::vector<Peak> &peaks = ws->getPeaks();
size_t n_peaks = ws->getNumberPeaks();
diff --git a/Framework/Crystal/test/AddPeakHKLTest.h b/Framework/Crystal/test/AddPeakHKLTest.h
index 2cdce23b34a..ed3b484a74e 100644
--- a/Framework/Crystal/test/AddPeakHKLTest.h
+++ b/Framework/Crystal/test/AddPeakHKLTest.h
@@ -71,9 +71,6 @@ public:
Mantid::PhysicalConstants::h_bar;
V3D qLab = qLabDir * wavenumber_in_angstrom_times_tof_in_microsec;
- Mantid::Geometry::OrientedLattice orientedLattice(
- 1, 1, 1, 90, 90, 90); // U is identity, real and reciprocal lattice
- // vectors are identical.
Mantid::Geometry::Goniometer goniometer; // identity
V3D hkl = qLab / (2 * M_PI); // Given our settings above, this is the
// simplified relationship between qLab and
@@ -82,7 +79,9 @@ public:
// Now create a peaks workspace around the simple fictional instrument
PeaksWorkspace_sptr ws = boost::make_shared<PeaksWorkspace>();
ws->setInstrument(minimalInstrument);
- ws->mutableSample().setOrientedLattice(&orientedLattice);
+ ws->mutableSample().setOrientedLattice(
+ std::make_unique<Mantid::Geometry::OrientedLattice>(1, 1, 1, 90, 90,
+ 90));
ws->mutableRun().setGoniometer(goniometer, false);
AddPeakHKL alg;
diff --git a/Framework/Crystal/test/CalculatePeaksHKLTest.h b/Framework/Crystal/test/CalculatePeaksHKLTest.h
index aee3e0c4942..1327b3240ee 100644
--- a/Framework/Crystal/test/CalculatePeaksHKLTest.h
+++ b/Framework/Crystal/test/CalculatePeaksHKLTest.h
@@ -51,15 +51,14 @@ public:
}
void test_Execute() {
- auto lattice = new Mantid::Geometry::OrientedLattice;
+ auto lattice = std::make_unique<Mantid::Geometry::OrientedLattice>();
Mantid::Kernel::DblMatrix UB(3, 3, true);
UB.identityMatrix();
lattice->setUB(UB);
auto ws = WorkspaceCreationHelper::createPeaksWorkspace(10);
- ws->mutableSample().setOrientedLattice(lattice);
+ ws->mutableSample().setOrientedLattice(std::move(lattice));
- delete lattice;
Mantid::API::AnalysisDataService::Instance().addOrReplace("ws", ws);
CalculatePeaksHKL alg;
@@ -82,17 +81,15 @@ public:
// Don't index peaks that are already indexed.
void test_SkipIndexing() {
- auto lattice = new Mantid::Geometry::OrientedLattice;
+ auto lattice = std::make_unique<Mantid::Geometry::OrientedLattice>();
Mantid::Kernel::DblMatrix UB(3, 3, true);
UB.identityMatrix();
lattice->setUB(UB);
auto ws = WorkspaceCreationHelper::createPeaksWorkspace(10);
- ws->mutableSample().setOrientedLattice(lattice);
+ ws->mutableSample().setOrientedLattice(std::move(lattice));
ws->getPeak(0).setHKL(1, 1, 1); // First peak is already indexed now.
- delete lattice;
-
Mantid::API::AnalysisDataService::Instance().addOrReplace("ws", ws);
CalculatePeaksHKL alg;
@@ -108,17 +105,15 @@ public:
// Don't index peaks that are already indexed.
void test_OverwriteIndexed() {
- auto lattice = new Mantid::Geometry::OrientedLattice;
+ auto lattice = std::make_unique<Mantid::Geometry::OrientedLattice>();
Mantid::Kernel::DblMatrix UB(3, 3, true);
UB.identityMatrix();
lattice->setUB(UB);
auto ws = WorkspaceCreationHelper::createPeaksWorkspace(10);
- ws->mutableSample().setOrientedLattice(lattice);
+ ws->mutableSample().setOrientedLattice(std::move(lattice));
ws->getPeak(0).setHKL(1, 1, 1); // First peak is already indexed now.
- delete lattice;
-
Mantid::API::AnalysisDataService::Instance().addOrReplace("ws", ws);
CalculatePeaksHKL alg;
diff --git a/Framework/Crystal/test/ClearUBTest.h b/Framework/Crystal/test/ClearUBTest.h
index b670b8a4ad0..c4346254eeb 100644
--- a/Framework/Crystal/test/ClearUBTest.h
+++ b/Framework/Crystal/test/ClearUBTest.h
@@ -40,8 +40,8 @@ private:
std::string createMatrixWorkspace(const bool withOrientedLattice = true) {
auto ws = WorkspaceCreationHelper::create2DWorkspace(1, 2);
if (withOrientedLattice) {
- OrientedLattice latt(1.0, 2.0, 3.0, 90, 90, 90);
- ws->mutableSample().setOrientedLattice(&latt);
+ ws->mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>(1.0, 2.0, 3.0, 90, 90, 90));
}
const std::string wsName = "TestWorkspace";
AnalysisDataService::Instance().addOrReplace(wsName, ws);
@@ -54,13 +54,14 @@ private:
const std::string wsName = "TestWorkspace";
auto ws =
MDEventsTestHelper::makeFakeMDHistoWorkspace(1, 1, 10, 10, 1, wsName);
- OrientedLattice latt(1.0, 2.0, 3.0, 90, 90, 90);
- ws->getExperimentInfo(0)->mutableSample().setOrientedLattice(&latt);
+ ws->getExperimentInfo(0)->mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>(1.0, 2.0, 3.0, 90, 90, 90));
for (uint16_t i = 1; i < nExperimentInfosToAdd; ++i) {
ExperimentInfo_sptr experimentInfo = boost::make_shared<ExperimentInfo>();
ws->addExperimentInfo(experimentInfo);
- ws->getExperimentInfo(i)->mutableSample().setOrientedLattice(&latt);
+ ws->getExperimentInfo(i)->mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>(1.0, 2.0, 3.0, 90, 90, 90));
}
AnalysisDataService::Instance().addOrReplace(wsName, ws);
diff --git a/Framework/Crystal/test/HasUBTest.h b/Framework/Crystal/test/HasUBTest.h
index f4f55abac7a..4cee8033a01 100644
--- a/Framework/Crystal/test/HasUBTest.h
+++ b/Framework/Crystal/test/HasUBTest.h
@@ -29,9 +29,8 @@ private:
std::string createMatrixWorkspace(const bool withOrientedLattice = true) {
auto ws = WorkspaceCreationHelper::create2DWorkspace(1, 2);
if (withOrientedLattice) {
- OrientedLattice *latt = new OrientedLattice(1.0, 2.0, 3.0, 90, 90, 90);
- ws->mutableSample().setOrientedLattice(latt);
- delete latt;
+ ws->mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>(1.0, 2.0, 3.0, 90, 90, 90));
}
const std::string wsName = "TestWorkspace";
AnalysisDataService::Instance().addOrReplace(wsName, ws);
@@ -44,16 +43,16 @@ private:
const std::string wsName = "TestWorkspace";
auto ws =
MDEventsTestHelper::makeFakeMDHistoWorkspace(1, 1, 10, 10, 1, wsName);
- OrientedLattice *latt = new OrientedLattice(1.0, 2.0, 3.0, 90, 90, 90);
- ws->getExperimentInfo(0)->mutableSample().setOrientedLattice(latt);
+ ws->getExperimentInfo(0)->mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>(1.0, 2.0, 3.0, 90, 90, 90));
for (uint16_t i = 1; i < nExperimentInfosToAdd; ++i) {
ExperimentInfo_sptr experimentInfo = boost::make_shared<ExperimentInfo>();
ws->addExperimentInfo(experimentInfo);
- ws->getExperimentInfo(i)->mutableSample().setOrientedLattice(latt);
+ ws->getExperimentInfo(i)->mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>(1.0, 2.0, 3.0, 90, 90, 90));
}
- delete latt;
AnalysisDataService::Instance().addOrReplace(wsName, ws);
return wsName;
}
diff --git a/Framework/Crystal/test/IndexPeaksTest.h b/Framework/Crystal/test/IndexPeaksTest.h
index d5c9f8663d3..b773976b1dc 100644
--- a/Framework/Crystal/test/IndexPeaksTest.h
+++ b/Framework/Crystal/test/IndexPeaksTest.h
@@ -37,10 +37,10 @@ createPeaksWorkspace(const MinimalPeaksList<NPeaks> &testPeaksInfo,
const std::vector<V3D> &modVectors = std::vector<V3D>(),
const bool crossTerms = false) {
auto peaksWS = WorkspaceCreationHelper::createPeaksWorkspace(NPeaks);
- OrientedLattice lattice;
- lattice.setUB(ub);
+ auto lattice = std::make_unique<OrientedLattice>();
+ lattice->setUB(ub);
if (maxOrder > 0) {
- lattice.setMaxOrder(maxOrder);
+ lattice->setMaxOrder(maxOrder);
if (modVectors.empty() || modVectors.size() > 3)
throw std::runtime_error("Only <= 3 modulation vectors can be provided.");
auto modVecOrDefault = [&modVectors](const size_t index) {
@@ -49,12 +49,12 @@ createPeaksWorkspace(const MinimalPeaksList<NPeaks> &testPeaksInfo,
else
return V3D();
};
- lattice.setModVec1(modVecOrDefault(0));
- lattice.setModVec2(modVecOrDefault(1));
- lattice.setModVec3(modVecOrDefault(2));
- lattice.setCrossTerm(crossTerms);
+ lattice->setModVec1(modVecOrDefault(0));
+ lattice->setModVec2(modVecOrDefault(1));
+ lattice->setModVec3(modVecOrDefault(2));
+ lattice->setCrossTerm(crossTerms);
}
- peaksWS->mutableSample().setOrientedLattice(&lattice);
+ peaksWS->mutableSample().setOrientedLattice(std::move(lattice));
int peakCount{0};
for (const auto &testPeakInfo : testPeaksInfo) {
@@ -139,8 +139,8 @@ public:
void test_empty_peaks_workspace_indexes_nothing() {
auto peaksWS = WorkspaceCreationHelper::createPeaksWorkspace(0);
- OrientedLattice lattice;
- peaksWS->mutableSample().setOrientedLattice(&lattice);
+ peaksWS->mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>());
auto alg = indexPeaks(peaksWS, {{"Tolerance", "0.1"}});
diff --git a/Framework/Crystal/test/SelectCellOfTypeTest.h b/Framework/Crystal/test/SelectCellOfTypeTest.h
index 1b765e252b4..c70b90cf07b 100644
--- a/Framework/Crystal/test/SelectCellOfTypeTest.h
+++ b/Framework/Crystal/test/SelectCellOfTypeTest.h
@@ -62,12 +62,12 @@ public:
UB.setRow(1, row_1);
UB.setRow(2, row_2);
- OrientedLattice o_lattice;
- o_lattice.setUB(UB);
- ws->mutableSample().setOrientedLattice(&o_lattice);
+ auto lattice = std::make_unique<OrientedLattice>();
+ lattice->setUB(UB);
+ ws->mutableSample().setOrientedLattice(std::move(lattice));
// now get the UB back from the WS
- UB = o_lattice.getUB();
+ UB = ws->sample().getOrientedLattice().getUB();
SelectCellOfType alg;
TS_ASSERT_THROWS_NOTHING(alg.initialize())
diff --git a/Framework/Crystal/test/SelectCellWithFormTest.h b/Framework/Crystal/test/SelectCellWithFormTest.h
index 3a49d16df33..334d607428b 100644
--- a/Framework/Crystal/test/SelectCellWithFormTest.h
+++ b/Framework/Crystal/test/SelectCellWithFormTest.h
@@ -62,12 +62,12 @@ public:
UB.setRow(1, row_1);
UB.setRow(2, row_2);
- OrientedLattice o_lattice;
- o_lattice.setUB(UB);
- ws->mutableSample().setOrientedLattice(&o_lattice);
+ auto lattice = std::make_unique<OrientedLattice>();
+ lattice->setUB(UB);
+ ws->mutableSample().setOrientedLattice(std::move(lattice));
// now get the UB back from the WS
- UB = o_lattice.getUB();
+ UB = ws->sample().getOrientedLattice().getUB();
SelectCellWithForm alg;
TS_ASSERT_THROWS_NOTHING(alg.initialize())
diff --git a/Framework/Crystal/test/ShowPossibleCellsTest.h b/Framework/Crystal/test/ShowPossibleCellsTest.h
index 5ab1542f7dd..384b3b10d36 100644
--- a/Framework/Crystal/test/ShowPossibleCellsTest.h
+++ b/Framework/Crystal/test/ShowPossibleCellsTest.h
@@ -62,12 +62,12 @@ public:
UB.setRow(1, row_1);
UB.setRow(2, row_2);
- OrientedLattice o_lattice;
- o_lattice.setUB(UB);
- ws->mutableSample().setOrientedLattice(&o_lattice);
+ auto lattice = std::make_unique<Mantid::Geometry::OrientedLattice>();
+ lattice->setUB(UB);
+ ws->mutableSample().setOrientedLattice(std::move(lattice));
// now get the UB back from the WS
- UB = o_lattice.getUB();
+ UB = ws->sample().getOrientedLattice().getUB();
ShowPossibleCells alg;
TS_ASSERT_THROWS_NOTHING(alg.initialize())
diff --git a/Framework/Crystal/test/SortHKLTest.h b/Framework/Crystal/test/SortHKLTest.h
index 0f00d69cd6e..44af4a434a5 100644
--- a/Framework/Crystal/test/SortHKLTest.h
+++ b/Framework/Crystal/test/SortHKLTest.h
@@ -46,11 +46,11 @@ public:
PeaksWorkspace_sptr ws(new PeaksWorkspace());
ws->setInstrument(inst);
- auto lattice = new Mantid::Geometry::OrientedLattice;
+ auto lattice = std::make_unique<Mantid::Geometry::OrientedLattice>();
Mantid::Kernel::DblMatrix UB(3, 3, true);
UB.identityMatrix();
lattice->setUB(UB);
- ws->mutableSample().setOrientedLattice(lattice);
+ ws->mutableSample().setOrientedLattice(std::move(lattice));
double smu = 0.357;
double amu = 0.011;
diff --git a/Framework/Crystal/test/StatisticsOfPeaksWorkspaceTest.h b/Framework/Crystal/test/StatisticsOfPeaksWorkspaceTest.h
index 48c74bcc008..0a2c4a887c3 100644
--- a/Framework/Crystal/test/StatisticsOfPeaksWorkspaceTest.h
+++ b/Framework/Crystal/test/StatisticsOfPeaksWorkspaceTest.h
@@ -43,11 +43,11 @@ public:
PeaksWorkspace_sptr ws(new PeaksWorkspace());
ws->setInstrument(inst);
- auto lattice = new Mantid::Geometry::OrientedLattice;
+ auto lattice = std::make_unique<Mantid::Geometry::OrientedLattice>();
Mantid::Kernel::DblMatrix UB(3, 3, true);
UB.identityMatrix();
lattice->setUB(UB);
- ws->mutableSample().setOrientedLattice(lattice);
+ ws->mutableSample().setOrientedLattice(std::move(lattice));
for (int run = 1000; run < numRuns + 1000; run++)
for (size_t b = 1; b <= numBanks; b++)
diff --git a/Framework/Crystal/test/TransformHKLTest.h b/Framework/Crystal/test/TransformHKLTest.h
index d46710db9d9..b43255aa866 100644
--- a/Framework/Crystal/test/TransformHKLTest.h
+++ b/Framework/Crystal/test/TransformHKLTest.h
@@ -62,9 +62,9 @@ public:
UB.setRow(1, row_1);
UB.setRow(2, row_2);
- OrientedLattice o_lattice;
- o_lattice.setUB(UB);
- ws->mutableSample().setOrientedLattice(&o_lattice);
+ auto lattice = std::make_unique<OrientedLattice>();
+ lattice->setUB(UB);
+ ws->mutableSample().setOrientedLattice(std::move(lattice));
Matrix<double> UB_inverse(UB);
UB_inverse.Invert();
diff --git a/Framework/DataObjects/test/PeaksWorkspaceTest.h b/Framework/DataObjects/test/PeaksWorkspaceTest.h
index a38486c77dc..e2cc914e775 100644
--- a/Framework/DataObjects/test/PeaksWorkspaceTest.h
+++ b/Framework/DataObjects/test/PeaksWorkspaceTest.h
@@ -611,8 +611,8 @@ private:
PeaksWorkspace_sptr makeWorkspace(const PeakParameters ¶ms) {
auto ws = boost::make_shared<PeaksWorkspace>();
ws->setInstrument(params.instrument);
- OrientedLattice lattice(params.lattice);
- ws->mutableSample().setOrientedLattice(&lattice);
+ ws->mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>(params.lattice));
ws->mutableRun().setGoniometer(params.goniometer, false);
return ws;
}
diff --git a/Framework/DataObjects/test/WorkspaceValidatorsTest.h b/Framework/DataObjects/test/WorkspaceValidatorsTest.h
index af3a2a623b0..174f5234acf 100644
--- a/Framework/DataObjects/test/WorkspaceValidatorsTest.h
+++ b/Framework/DataObjects/test/WorkspaceValidatorsTest.h
@@ -236,8 +236,7 @@ public:
validator.isValid(ws),
"Workspace must have a sample with an orientation matrix defined.");
- OrientedLattice lattice;
- ws->mutableSample().setOrientedLattice(&lattice);
+ ws->mutableSample().setOrientedLattice(std::make_unique<OrientedLattice>());
TS_ASSERT_EQUALS(validator.isValid(ws), "");
}
diff --git a/Framework/MDAlgorithms/src/LoadSQW.cpp b/Framework/MDAlgorithms/src/LoadSQW.cpp
index 07c771154fb..4f8e61ceb3c 100644
--- a/Framework/MDAlgorithms/src/LoadSQW.cpp
+++ b/Framework/MDAlgorithms/src/LoadSQW.cpp
@@ -399,9 +399,8 @@ void LoadSQW::addLattice(
// frame,
// Q units so general goniometer should provide unit rotation matrix
info->mutableRun().mutableGoniometer().makeUniversalGoniometer();
- //
- OrientedLattice latt(a, b, c, aa, bb, cc);
- info->mutableSample().setOrientedLattice(&latt);
+ info->mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>(a, b, c, aa, bb, cc));
ws->addExperimentInfo(info);
}
diff --git a/Framework/MDAlgorithms/src/LoadSQW2.cpp b/Framework/MDAlgorithms/src/LoadSQW2.cpp
index 0a65cb931f7..3ca3d6ebd88 100644
--- a/Framework/MDAlgorithms/src/LoadSQW2.cpp
+++ b/Framework/MDAlgorithms/src/LoadSQW2.cpp
@@ -238,8 +238,6 @@ boost::shared_ptr<API::ExperimentInfo> LoadSQW2::readSingleSPEHeader() {
V3D uVec(floats[6], floats[7], floats[8]),
vVec(floats[9], floats[10], floats[11]);
lattice->setUFromVectors(uVec, vVec);
- // Lattice is copied into the Sample object
- sample.setOrientedLattice(lattice.get());
if (g_log.is(Logger::Priority::PRIO_DEBUG)) {
std::stringstream os;
os << "Lattice:"
@@ -255,6 +253,7 @@ boost::shared_ptr<API::ExperimentInfo> LoadSQW2::readSingleSPEHeader() {
<< "Inverse B matrix (calculated): " << lattice->getBinv() << "\n";
g_log.debug(os.str());
}
+ sample.setOrientedLattice(std::move(lattice));
// goniometer angles
float psi(0.0f), omega(0.0f), dpsi(0.0f), gl(0.0f), gs(0.0f);
diff --git a/Framework/MDAlgorithms/test/CalculateCoverageDGSTest.h b/Framework/MDAlgorithms/test/CalculateCoverageDGSTest.h
index fbc0a5feb11..7cca4d9999b 100644
--- a/Framework/MDAlgorithms/test/CalculateCoverageDGSTest.h
+++ b/Framework/MDAlgorithms/test/CalculateCoverageDGSTest.h
@@ -56,8 +56,8 @@ public:
V3D sampPos(0., 0., 0.), sourcePos(0, 0, -1.);
WorkspaceCreationHelper::createInstrumentForWorkspaceWithDistances(
inputWorkspace, sampPos, sourcePos, detectorPositions);
- OrientedLattice ol(2, 2, 2, 90, 90, 90);
- inputWorkspace->mutableSample().setOrientedLattice(&ol);
+ inputWorkspace->mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>(2, 2, 2, 90, 90, 90));
Goniometer gon(DblMatrix(3, 3, true));
inputWorkspace->mutableRun().setGoniometer(gon, true);
inputWorkspace->mutableRun().addLogData(
diff --git a/Framework/MDAlgorithms/test/ConvertToMDMinMaxGlobalTest.h b/Framework/MDAlgorithms/test/ConvertToMDMinMaxGlobalTest.h
index 6e98afb1f9f..19fd653211e 100644
--- a/Framework/MDAlgorithms/test/ConvertToMDMinMaxGlobalTest.h
+++ b/Framework/MDAlgorithms/test/ConvertToMDMinMaxGlobalTest.h
@@ -82,8 +82,8 @@ Mantid::API::MatrixWorkspace_sptr MakeWorkspace(double xmin, double dx,
new Mantid::Kernel::PropertyWithValue<double>("Ei", Ei));
}
- Mantid::Geometry::OrientedLattice latt(2, 3, 4, 90, 90, 90);
- ws->mutableSample().setOrientedLattice(&latt);
+ ws->mutableSample().setOrientedLattice(
+ std::make_unique<Mantid::Geometry::OrientedLattice>(2, 3, 4, 90, 90, 90));
Mantid::Kernel::TimeSeriesProperty<double> *p =
new Mantid::Kernel::TimeSeriesProperty<double>("doubleProp");
diff --git a/Framework/MDAlgorithms/test/ConvertToMDMinMaxLocalTest.h b/Framework/MDAlgorithms/test/ConvertToMDMinMaxLocalTest.h
index fed9171f070..d17661b8fa7 100644
--- a/Framework/MDAlgorithms/test/ConvertToMDMinMaxLocalTest.h
+++ b/Framework/MDAlgorithms/test/ConvertToMDMinMaxLocalTest.h
@@ -245,8 +245,9 @@ private:
new Mantid::Kernel::PropertyWithValue<double>("Ei", Ei));
}
- Mantid::Geometry::OrientedLattice latt(2, 3, 4, 90, 90, 90);
- ws->mutableSample().setOrientedLattice(&latt);
+ ws->mutableSample().setOrientedLattice(
+ std::make_unique<Mantid::Geometry::OrientedLattice>(2, 3, 4, 90, 90,
+ 90));
// time average value of this is the simple average
// of the first three values = 7.69667
diff --git a/Framework/MDAlgorithms/test/ConvertToQ3DdETest.h b/Framework/MDAlgorithms/test/ConvertToQ3DdETest.h
index 2b5d267819c..3f841b00111 100644
--- a/Framework/MDAlgorithms/test/ConvertToQ3DdETest.h
+++ b/Framework/MDAlgorithms/test/ConvertToQ3DdETest.h
@@ -295,14 +295,11 @@ public:
void xtestTransfMat1() {
Mantid::API::MatrixWorkspace_sptr ws2D = WorkspaceCreationHelper::
createProcessedWorkspaceWithCylComplexInstrument(16, 10, true);
- OrientedLattice *latt = new OrientedLattice(1, 2, 3, 90., 90., 90.);
- ws2D->mutableSample().setOrientedLattice(latt);
- delete latt;
+ ws2D->mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>(1, 2, 3, 90., 90., 90.));
MDWSDescription TWS(4);
std::vector<double> rot;
- // std::vector<double>
- // rot=pAlg->get_transf_matrix(ws2D,Kernel::V3D(1,0,0),Kernel::V3D(0,1,0));
Kernel::Matrix<double> unit = Kernel::Matrix<double>(3, 3, true);
Kernel::Matrix<double> rez(rot);
TS_ASSERT(unit.equals(rez, 1.e-4));
@@ -310,9 +307,8 @@ public:
void xtestTransfMat2() {
Mantid::API::MatrixWorkspace_sptr ws2D = WorkspaceCreationHelper::
createProcessedWorkspaceWithCylComplexInstrument(16, 10, true);
- OrientedLattice *latt = new OrientedLattice(1, 2, 3, 75., 45., 35.);
- ws2D->mutableSample().setOrientedLattice(latt);
- delete latt;
+ ws2D->mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>(1, 2, 3, 75., 45., 35.));
std::vector<double> rot;
// std::vector<double>
// rot=pAlg->get_transf_matrix(ws2D,Kernel::V3D(1,0,0),Kernel::V3D(0,1,0));
@@ -323,12 +319,9 @@ public:
void xtestTransfMat3() {
Mantid::API::MatrixWorkspace_sptr ws2D = WorkspaceCreationHelper::
createProcessedWorkspaceWithCylComplexInstrument(16, 10, true);
- OrientedLattice *latt = new OrientedLattice(1, 2, 3, 75., 45., 35.);
- ws2D->mutableSample().setOrientedLattice(latt);
- delete latt;
+ ws2D->mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>(1, 2, 3, 75., 45., 35.));
std::vector<double> rot;
- // std::vector<double>
- // rot=pAlg->get_transf_matrix(ws2D,Kernel::V3D(1,0,0),Kernel::V3D(0,-1,0));
Kernel::Matrix<double> unit = Kernel::Matrix<double>(3, 3, true);
unit[1][1] = -1;
unit[2][2] = -1;
@@ -338,16 +331,13 @@ public:
void xtestTransfMat4() {
Mantid::API::MatrixWorkspace_sptr ws2D = WorkspaceCreationHelper::
createProcessedWorkspaceWithCylComplexInstrument(16, 10, true);
- OrientedLattice *latt = new OrientedLattice(1, 1, 3, 90., 90., 90.);
- ws2D->mutableSample().setOrientedLattice(latt);
- delete latt;
+ ws2D->mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>(1, 1, 3, 90., 90., 90.));
ws2D->mutableRun().mutableGoniometer().setRotationAngle(0, 0);
ws2D->mutableRun().mutableGoniometer().setRotationAngle(1, 0);
ws2D->mutableRun().mutableGoniometer().setRotationAngle(2, 0);
std::vector<double> rot;
- // std::vector<double>
- // rot=pAlg->get_transf_matrix(ws2D,Kernel::V3D(1,1,0),Kernel::V3D(1,-1,0));
Kernel::Matrix<double> sample = Kernel::Matrix<double>(3, 3, true);
sample[0][0] = 0.5 * M_SQRT2;
sample[0][1] = 0.5 * M_SQRT2;
@@ -360,19 +350,14 @@ public:
void xtestTransfMat5() {
Mantid::API::MatrixWorkspace_sptr ws2D = WorkspaceCreationHelper::
createProcessedWorkspaceWithCylComplexInstrument(16, 10, true);
- OrientedLattice *latt = new OrientedLattice(1, 2, 3, 75., 45., 90.);
- ws2D->mutableSample().setOrientedLattice(latt);
- delete latt;
+ ws2D->mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>(1, 2, 3, 75., 45., 90.));
ws2D->mutableRun().mutableGoniometer().setRotationAngle(0, 0);
ws2D->mutableRun().mutableGoniometer().setRotationAngle(1, 0);
ws2D->mutableRun().mutableGoniometer().setRotationAngle(2, 0);
std::vector<double> rot;
- // std::vector<double>
- // rot=pAlg->get_transf_matrix(ws2D,Kernel::V3D(1,1,0),Kernel::V3D(1,-1,0));
Kernel::Matrix<double> sample = Kernel::Matrix<double>(3, 3, true);
- // aa=[0.9521 0.3058 0.0000; 0.3058 -0.9521 0.0000; 0 0
- // -1.000];
sample[0][0] = 0.9521;
sample[0][1] = 0.3058;
sample[1][0] = 0.3058;
@@ -384,17 +369,14 @@ public:
void xtestTransf_PSI_DPSI() {
Mantid::API::MatrixWorkspace_sptr ws2D = WorkspaceCreationHelper::
createProcessedWorkspaceWithCylComplexInstrument(16, 10, true);
- OrientedLattice *latt = new OrientedLattice(1, 1, 1, 90., 90., 90.);
- ws2D->mutableSample().setOrientedLattice(latt);
- delete latt;
+ ws2D->mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>(1, 1, 1, 90., 90., 90.));
ws2D->mutableRun().mutableGoniometer().setRotationAngle(0, 0);
ws2D->mutableRun().mutableGoniometer().setRotationAngle(1,
-20); // Psi, dPsi
ws2D->mutableRun().mutableGoniometer().setRotationAngle(2, 0);
std::vector<double> rot;
- // std::vector<double>
- // rot=pAlg->get_transf_matrix(ws2D,Kernel::V3D(1,0,0),Kernel::V3D(0,1,0));
Kernel::Matrix<double> sample = Kernel::Matrix<double>(3, 3, true);
sample[0][0] = 0.9397;
sample[0][1] = 0.3420;
@@ -407,16 +389,13 @@ public:
void xtestTransf_GL() {
Mantid::API::MatrixWorkspace_sptr ws2D = WorkspaceCreationHelper::
createProcessedWorkspaceWithCylComplexInstrument(16, 10, true);
- OrientedLattice *latt = new OrientedLattice(1, 1, 1, 90., 90., 90.);
- ws2D->mutableSample().setOrientedLattice(latt);
- delete latt;
+ ws2D->mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>(1, 1, 1, 90., 90., 90.));
ws2D->mutableRun().mutableGoniometer().setRotationAngle(0, 20); // gl
ws2D->mutableRun().mutableGoniometer().setRotationAngle(1, 0);
ws2D->mutableRun().mutableGoniometer().setRotationAngle(2, 0);
std::vector<double> rot;
- // std::vector<double>
- // rot=pAlg->get_transf_matrix(ws2D,Kernel::V3D(1,0,0),Kernel::V3D(0,1,0));
Kernel::Matrix<double> sample = Kernel::Matrix<double>(3, 3, true);
sample[0][0] = 0.9397;
diff --git a/Framework/MDAlgorithms/test/CutMDTest.h b/Framework/MDAlgorithms/test/CutMDTest.h
index 10d8f150e92..c9106b9643e 100644
--- a/Framework/MDAlgorithms/test/CutMDTest.h
+++ b/Framework/MDAlgorithms/test/CutMDTest.h
@@ -90,8 +90,9 @@ private:
AnalysisDataService::Instance().retrieveWS<MatrixWorkspace>(
"__CutMDTest_tempMatWS");
- Mantid::Geometry::OrientedLattice latt(2, 3, 4, 90, 90, 90);
- tempMatWS->mutableSample().setOrientedLattice(&latt);
+ tempMatWS->mutableSample().setOrientedLattice(
+ std::make_unique<Mantid::Geometry::OrientedLattice>(2, 3, 4, 90, 90,
+ 90));
ExperimentInfo_sptr ei(tempMatWS->cloneExperimentInfo());
eventWS->addExperimentInfo(ei);
diff --git a/Framework/MDAlgorithms/test/IntegrateEllipsoidsTest.h b/Framework/MDAlgorithms/test/IntegrateEllipsoidsTest.h
index ebb65b5cdac..207c55d62bd 100644
--- a/Framework/MDAlgorithms/test/IntegrateEllipsoidsTest.h
+++ b/Framework/MDAlgorithms/test/IntegrateEllipsoidsTest.h
@@ -62,9 +62,9 @@ createDiffractionData(const int nPixels = 100, const int nEventsPerPeak = 20,
// Set the instrument to be the fake rectangular bank above.
peaksWS->setInstrument(inst);
// Set the oriented lattice for a cubic crystal
- OrientedLattice ol(6, 6, 6, 90, 90, 90);
- ol.setUFromVectors(V3D(6, 0, 0), V3D(0, 6, 0));
- peaksWS->mutableSample().setOrientedLattice(&ol);
+ auto lattice = std::make_unique<OrientedLattice>(6, 6, 6, 90, 90, 90);
+ lattice->setUFromVectors(V3D(6, 0, 0), V3D(0, 6, 0));
+ peaksWS->mutableSample().setOrientedLattice(std::move(lattice));
// Make an event workspace and add fake peak data
auto eventWS = boost::make_shared<EventWorkspace>();
diff --git a/Framework/MDAlgorithms/test/IntegrateEllipsoidsWithSatellitesTest.h b/Framework/MDAlgorithms/test/IntegrateEllipsoidsWithSatellitesTest.h
index 77edec9e4a5..a6ec63fb683 100644
--- a/Framework/MDAlgorithms/test/IntegrateEllipsoidsWithSatellitesTest.h
+++ b/Framework/MDAlgorithms/test/IntegrateEllipsoidsWithSatellitesTest.h
@@ -63,18 +63,16 @@ createDiffractionData(const int nPixels = 100, const int nEventsPerPeak = 20,
// Set the instrument to be the fake rectangular bank above.
peaksWS->setInstrument(inst);
// Set the oriented lattice for a cubic crystal
- OrientedLattice ol(6, 6, 6, 90, 90, 90);
- ol.setUFromVectors(V3D(6, 0, 0), V3D(0, 6, 0));
+ auto lattice = std::make_unique<OrientedLattice>(6, 6, 6, 90, 90, 90);
+ lattice->setUFromVectors(V3D(6, 0, 0), V3D(0, 6, 0));
Matrix<double> modUB(3, 3, false);
- Matrix<double> UB = ol.getUB();
+ Matrix<double> UB = lattice->getUB();
modUB[0][0] = 0.2;
- // modUB = UB.Invert() * modUB;
- ol.setModUB(modUB);
- ol.setMaxOrder(1);
- ol.setCrossTerm(false);
- ol.setModHKL(0, 0.5, 0., 0., 0., 0., 0., 0., 0.);
-
- peaksWS->mutableSample().setOrientedLattice(&ol);
+ lattice->setModUB(modUB);
+ lattice->setMaxOrder(1);
+ lattice->setCrossTerm(false);
+ lattice->setModHKL(0, 0.5, 0., 0., 0., 0., 0., 0., 0.);
+ peaksWS->mutableSample().setOrientedLattice(std::move(lattice));
// Make an event workspace and add fake peak data
auto eventWS = boost::make_shared<EventWorkspace>();
diff --git a/Framework/MDAlgorithms/test/MDWSTransfTest.h b/Framework/MDAlgorithms/test/MDWSTransfTest.h
index a65c140402b..485af23b94d 100644
--- a/Framework/MDAlgorithms/test/MDWSTransfTest.h
+++ b/Framework/MDAlgorithms/test/MDWSTransfTest.h
@@ -56,8 +56,6 @@ public:
MDWSDescription TargWSDescription;
Mantid::API::MatrixWorkspace_sptr spws =
WorkspaceCreationHelper::create2DWorkspaceBinned(10, 10);
- // Mantid::API::MatrixWorkspace_sptr spws
- // =WorkspaceCreationHelper::createProcessedWorkspaceWithCylComplexInstrument(4,10,true);
std::vector<double> minVal(4, -3), maxVal(4, 3);
TargWSDescription.setMinMax(minVal, maxVal);
@@ -68,12 +66,12 @@ public:
Transf.findTargetFrame(TargWSDescription));
WorkspaceCreationHelper::setGoniometer(spws, 0, 0, 0);
- // spws->mutableRun().mutableGoniometer().setRotationAngle(0,20);
TS_ASSERT_EQUALS(CnvrtToMD::SampleFrame,
Transf.findTargetFrame(TargWSDescription));
- spws->mutableSample().setOrientedLattice(pLattice.get());
+ spws->mutableSample().setOrientedLattice(
+ std::make_unique<Geometry::OrientedLattice>(*pLattice));
TS_ASSERT_EQUALS(CnvrtToMD::HKLFrame,
Transf.findTargetFrame(TargWSDescription));
}
@@ -100,8 +98,8 @@ public:
CnvrtToMD::SampleFrame,
CnvrtToMD::HKLScale),
const std::invalid_argument &);
- spws->mutableSample().setOrientedLattice(pLattice.get());
-
+ spws->mutableSample().setOrientedLattice(
+ std::make_unique<Geometry::OrientedLattice>(*pLattice));
WorkspaceCreationHelper::setGoniometer(spws, 20, 0, 0);
// spws->mutableRun().mutableGoniometer().setRotationAngle(0,20);
@@ -150,7 +148,8 @@ public:
pLattice = std::make_unique<Geometry::OrientedLattice>(
5 * M_PI, M_PI, 2 * M_PI, 90., 90., 90.);
- ws2D->mutableSample().setOrientedLattice(pLattice.get());
+ ws2D->mutableSample().setOrientedLattice(
+ std::make_unique<Geometry::OrientedLattice>(*pLattice));
TWS.buildFromMatrixWS(ws2D, "Q3D", "Direct");
std::vector<double> u(3, 0);
@@ -223,9 +222,9 @@ public:
MDWSDescription TWS;
std::vector<double> minVal(4, -3), maxVal(4, 3);
TWS.setMinMax(minVal, maxVal);
- Geometry::OrientedLattice latt(5 * M_PI, M_PI, 2 * M_PI, 90., 90., 90.);
-
- ws2D->mutableSample().setOrientedLattice(&latt);
+ ws2D->mutableSample().setOrientedLattice(
+ std::make_unique<Geometry::OrientedLattice>(5 * M_PI, M_PI, 2 * M_PI,
+ 90., 90., 90.));
TWS.buildFromMatrixWS(ws2D, "Q3D", "Direct");
std::vector<double> u(3, 0);
@@ -345,9 +344,9 @@ public:
ws2D->mutableRun().mutableGoniometer().setRotationAngle(0, 0);
// this is Wollastonite
- Geometry::OrientedLattice latt(7.9250, 7.3200, 7.0650, 90.0550, 95.2170,
- 103.4200);
- ws2D->mutableSample().setOrientedLattice(&latt);
+ ws2D->mutableSample().setOrientedLattice(
+ std::make_unique<Geometry::OrientedLattice>(
+ 7.9250, 7.3200, 7.0650, 90.0550, 95.2170, 103.4200));
//
//[transf,u_to_rlu]=calc_proj_matrix([7.9250,7.3200,7.0650],
// 90.0550,95.2170,103.4200, u, v, 0, omega, dpsi, gl, gs)
@@ -409,7 +408,8 @@ public:
ws2D->mutableRun().addProperty("Ei", 13., "meV", true);
pLattice = std::make_unique<Geometry::OrientedLattice>(3, 3, 2, 90, 90, 90);
- ws2D->mutableSample().setOrientedLattice(pLattice.get());
+ ws2D->mutableSample().setOrientedLattice(
+ std::make_unique<Geometry::OrientedLattice>(*pLattice));
// S_mantid*k_mantid = S_hor*k_hor; -- both Mantid and Horace produce the
// same kind of crystal frame
diff --git a/Framework/TestHelpers/src/SingleCrystalDiffractionTestHelper.cpp b/Framework/TestHelpers/src/SingleCrystalDiffractionTestHelper.cpp
index d0506b75123..b1ec459c132 100644
--- a/Framework/TestHelpers/src/SingleCrystalDiffractionTestHelper.cpp
+++ b/Framework/TestHelpers/src/SingleCrystalDiffractionTestHelper.cpp
@@ -106,9 +106,9 @@ void WorkspaceBuilder::createPeaksWorkspace() {
// Set the instrument to be the fake rectangular bank above.
m_peaksWorkspace->setInstrument(m_instrument);
// Set the oriented lattice for a cubic crystal
- OrientedLattice ol(6, 6, 6, 90, 90, 90);
- ol.setUFromVectors(V3D(6, 0, 0), V3D(0, 6, 0));
- m_peaksWorkspace->mutableSample().setOrientedLattice(&ol);
+ auto lattice = std::make_unique<OrientedLattice>(6, 6, 6, 90, 90, 90);
+ lattice->setUFromVectors(V3D(6, 0, 0), V3D(0, 6, 0));
+ m_peaksWorkspace->mutableSample().setOrientedLattice(std::move(lattice));
}
/** Create an empty event workspace
diff --git a/Framework/TestHelpers/src/WorkspaceCreationHelper.cpp b/Framework/TestHelpers/src/WorkspaceCreationHelper.cpp
index 69756b1b455..1214b02df26 100644
--- a/Framework/TestHelpers/src/WorkspaceCreationHelper.cpp
+++ b/Framework/TestHelpers/src/WorkspaceCreationHelper.cpp
@@ -999,8 +999,8 @@ void addTSPEntry(Run &runInfo, std::string name, double val) {
*/
void setOrientedLattice(Mantid::API::MatrixWorkspace_sptr ws, double a,
double b, double c) {
- auto latt = std::make_unique<OrientedLattice>(a, b, c, 90., 90., 90.);
- ws->mutableSample().setOrientedLattice(latt.release());
+ ws->mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>(a, b, c, 90., 90., 90.));
}
// =====================================================================================
@@ -1040,8 +1040,8 @@ createProcessedWorkspaceWithCylComplexInstrument(size_t numPixels,
pAxis0->setUnit("DeltaE");
ws->replaceAxis(0, std::move(pAxis0));
if (has_oriented_lattice) {
- auto latt = std::make_unique<OrientedLattice>(1, 1, 1, 90., 90., 90.);
- ws->mutableSample().setOrientedLattice(latt.release());
+ ws->mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>(1, 1, 1, 90., 90., 90.));
addTSPEntry(ws->mutableRun(), "phi", 0);
addTSPEntry(ws->mutableRun(), "chi", 0);
@@ -1117,8 +1117,8 @@ createProcessedInelasticWS(const std::vector<double> &L2,
ws->replaceAxis(0, std::move(pAxis0));
// define oriented lattice which requested for processed ws
- auto latt = std::make_unique<OrientedLattice>(1, 1, 1, 90., 90., 90.);
- ws->mutableSample().setOrientedLattice(latt.release());
+ ws->mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>(1, 1, 1, 90., 90., 90.));
ws->mutableRun().addProperty(
new PropertyWithValue<std::string>("deltaE-mode", "Direct"), true);
@@ -1324,8 +1324,8 @@ createPeaksWorkspace(const int numPeaks, const bool createOrientedLattice) {
}
if (createOrientedLattice) {
- Mantid::Geometry::OrientedLattice lattice;
- peaksWS->mutableSample().setOrientedLattice(&lattice);
+ peaksWS->mutableSample().setOrientedLattice(
+ std::make_unique<OrientedLattice>());
}
return peaksWS;
}
diff --git a/qt/widgets/instrumentview/src/InstrumentWidgetPickTab.cpp b/qt/widgets/instrumentview/src/InstrumentWidgetPickTab.cpp
index ccd43d92bdb..4ad382e409f 100644
--- a/qt/widgets/instrumentview/src/InstrumentWidgetPickTab.cpp
+++ b/qt/widgets/instrumentview/src/InstrumentWidgetPickTab.cpp
@@ -1825,9 +1825,9 @@ void DetectorPlotController::addPeak(double x, double y) {
// if data WS has UB copy it to the new peaks workspace
if (newPeaksWorkspace && ws->sample().hasOrientedLattice()) {
auto UB = ws->sample().getOrientedLattice().getUB();
- auto lattice = new Mantid::Geometry::OrientedLattice;
+ auto lattice = std::make_unique<Mantid::Geometry::OrientedLattice>();
lattice->setUB(UB);
- tw->mutableSample().setOrientedLattice(lattice);
+ tw->mutableSample().setOrientedLattice(std::move(lattice));
}
// if there is a UB available calculate HKL for the new peak
--
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