From 65e6c99e116d6dc5290ea10562e4795da7e5a63c Mon Sep 17 00:00:00 2001
From: Jose Borreguero <borreguero@gmail.com>
Date: Tue, 30 Mar 2021 11:45:58 -0400
Subject: [PATCH] implement getSamplePos and setSamplePos in BasePeak (#30962)
IPeak will no longer have knowledge of instrument type information. This is migrated to
the new BasePeak type.
---
Framework/Crystal/src/PeaksIntersection.cpp | 13 ++--
Framework/Crystal/test/AddPeakHKLTest.h | 5 +-
.../inc/MantidDataObjects/BasePeak.h | 7 +++
.../inc/MantidDataObjects/LeanElasticPeak.h | 8 ---
.../DataObjects/inc/MantidDataObjects/Peak.h | 15 ++---
.../inc/MantidDataObjects/PeaksWorkspace.h | 13 ++--
Framework/DataObjects/src/BasePeak.cpp | 37 ++++++++++--
Framework/DataObjects/src/LeanElasticPeak.cpp | 50 ----------------
Framework/DataObjects/src/Peak.cpp | 60 ++++++-------------
.../DataObjects/test/LeanElasticPeakTest.h | 12 +---
.../DataObjects/test/PeaksWorkspaceTest.h | 4 +-
.../inc/MantidGeometry/Crystal/IPeak.h | 4 --
Framework/Geometry/test/MockObjects.h | 4 --
.../mantid/api/src/Exports/IPeak.cpp | 2 -
.../IntegratePeaksProfileFitting.py | 2 +-
.../plugins/algorithms/SaveHKLCW.py | 14 +++--
.../test/python/mantid/geometry/IPeakTest.py | 4 --
qt/widgets/instrumentview/src/PeakOverlay.cpp | 14 ++++-
18 files changed, 100 insertions(+), 168 deletions(-)
diff --git a/Framework/Crystal/src/PeaksIntersection.cpp b/Framework/Crystal/src/PeaksIntersection.cpp
index a713553ed21..dd91f53c312 100644
--- a/Framework/Crystal/src/PeaksIntersection.cpp
+++ b/Framework/Crystal/src/PeaksIntersection.cpp
@@ -16,6 +16,7 @@
using namespace Mantid::API;
using namespace Mantid::Geometry;
using namespace Mantid::Kernel;
+using Mantid::DataObjects::Peak;
using Mantid::DataObjects::PeaksWorkspace;
using Mantid::DataObjects::PeaksWorkspace_sptr;
@@ -78,14 +79,14 @@ void PeaksIntersection::executePeaksIntersection(const bool checkPeakExtents) {
m_peakRadius = this->getProperty("PeakRadius");
- // Find the coordinate frame to use an set up boost function for this.
- boost::function<V3D(IPeak *)> coordFrameFunc = &IPeak::getHKL;
+ boost::function<V3D(Peak *)> coordFrameFunc;
+ coordFrameFunc = &Peak::getHKL;
if (coordinateFrame == detectorSpaceFrame()) {
- coordFrameFunc = &IPeak::getDetectorPosition;
+ coordFrameFunc = &Peak::getDetectorPosition;
} else if (coordinateFrame == qLabFrame()) {
- coordFrameFunc = &IPeak::getQLabFrame;
+ coordFrameFunc = &Peak::getQLabFrame;
} else if (coordinateFrame == qSampleFrame()) {
- coordFrameFunc = &IPeak::getQSampleFrame;
+ coordFrameFunc = &Peak::getQSampleFrame;
}
// Create the faces.
@@ -131,7 +132,7 @@ void PeaksIntersection::executePeaksIntersection(const bool checkPeakExtents) {
PARALLEL_FOR_IF(Kernel::threadSafe(*ws, *outputWorkspace))
for (int i = 0; i < nPeaks; ++i) {
PARALLEL_START_INTERUPT_REGION
- IPeak *peak = ws->getPeakPtr(i);
+ Peak *peak = dynamic_cast<Peak *>(ws->getPeakPtr(i));
V3D peakCenter = coordFrameFunc(peak);
if (i % frequency == 0)
diff --git a/Framework/Crystal/test/AddPeakHKLTest.h b/Framework/Crystal/test/AddPeakHKLTest.h
index 1caad2ef787..fa719b24239 100644
--- a/Framework/Crystal/test/AddPeakHKLTest.h
+++ b/Framework/Crystal/test/AddPeakHKLTest.h
@@ -96,8 +96,7 @@ public:
IPeaksWorkspace_sptr ws_out = alg.getProperty("Workspace");
// Get the peak just added.
- const IPeak &peak = ws_out->getPeak(0);
-
+ auto peak = dynamic_cast<const Peak &>(ws_out->getPeak(0));
/*
Now we check we have made a self - consistent peak
*/
@@ -113,7 +112,7 @@ public:
TSM_ASSERT_EQUALS("This detector id does not match what we expect from the "
"instrument definition",
1, detector->getID());
- TSM_ASSERT_EQUALS("Thie detector position is wrong", detectorPos,
+ TSM_ASSERT_EQUALS("This detector position is wrong", detectorPos,
detector->getPos());
TSM_ASSERT_EQUALS("Goniometer has not been set properly", goniometer.getR(),
peak.getGoniometerMatrix());
diff --git a/Framework/DataObjects/inc/MantidDataObjects/BasePeak.h b/Framework/DataObjects/inc/MantidDataObjects/BasePeak.h
index 68e1167512b..7cd806d36d3 100644
--- a/Framework/DataObjects/inc/MantidDataObjects/BasePeak.h
+++ b/Framework/DataObjects/inc/MantidDataObjects/BasePeak.h
@@ -75,6 +75,10 @@ public:
void setIntHKL(const Kernel::V3D &HKL) override;
void setIntMNP(const Mantid::Kernel::V3D &MNP) override;
+ Mantid::Kernel::V3D getSamplePos() const override;
+ void setSamplePos(double samX, double samY, double samZ) override;
+ void setSamplePos(const Mantid::Kernel::V3D &XYZ) override;
+
double getIntensity() const override;
double getSigmaIntensity() const override;
double getIntensityOverSigma() const override;
@@ -121,6 +125,9 @@ protected:
// ki-kf for Inelastic convention; kf-ki for Crystallography convention
std::string convention;
+ /// Cached sample position
+ Mantid::Kernel::V3D m_samplePos;
+
private:
/// Name of the parent bank
std::string m_bankName;
diff --git a/Framework/DataObjects/inc/MantidDataObjects/LeanElasticPeak.h b/Framework/DataObjects/inc/MantidDataObjects/LeanElasticPeak.h
index f05a958380e..decb5449d98 100644
--- a/Framework/DataObjects/inc/MantidDataObjects/LeanElasticPeak.h
+++ b/Framework/DataObjects/inc/MantidDataObjects/LeanElasticPeak.h
@@ -57,17 +57,11 @@ public:
// Construct a peak from a reference to the interface
explicit LeanElasticPeak(const Geometry::IPeak &ipeak);
- Geometry::IDetector_const_sptr getDetector() const override;
std::shared_ptr<const Geometry::ReferenceFrame>
getReferenceFrame() const override;
- void setSamplePos(double, double, double) override;
- void setSamplePos(const Mantid::Kernel::V3D &) override;
-
Mantid::Kernel::V3D getQLabFrame() const override;
Mantid::Kernel::V3D getQSampleFrame() const override;
- Mantid::Kernel::V3D getDetectorPosition() const override;
- Mantid::Kernel::V3D getDetectorPositionNoCheck() const override;
void setQSampleFrame(const Mantid::Kernel::V3D &QSampleFrame,
boost::optional<double> = boost::none) override;
@@ -89,8 +83,6 @@ public:
void setInitialEnergy(double m_initialEnergy) override;
void setFinalEnergy(double m_finalEnergy) override;
- virtual Mantid::Kernel::V3D getDetPos() const override;
- virtual Mantid::Kernel::V3D getSamplePos() const override;
double getL1() const override;
double getL2() const override;
diff --git a/Framework/DataObjects/inc/MantidDataObjects/Peak.h b/Framework/DataObjects/inc/MantidDataObjects/Peak.h
index cf6f0eb6536..3b34bfed864 100644
--- a/Framework/DataObjects/inc/MantidDataObjects/Peak.h
+++ b/Framework/DataObjects/inc/MantidDataObjects/Peak.h
@@ -85,7 +85,7 @@ public:
const std::set<int> &getContributingDetIDs() const;
void setInstrument(const Geometry::Instrument_const_sptr &inst);
- Geometry::IDetector_const_sptr getDetector() const override;
+ Geometry::IDetector_const_sptr getDetector() const;
Geometry::Instrument_const_sptr getInstrument() const;
std::shared_ptr<const Geometry::ReferenceFrame>
getReferenceFrame() const override;
@@ -93,13 +93,10 @@ public:
bool findDetector();
bool findDetector(const Geometry::InstrumentRayTracer &tracer);
- void setSamplePos(double samX, double samY, double samZ) override;
- void setSamplePos(const Mantid::Kernel::V3D &XYZ) override;
-
Mantid::Kernel::V3D getQLabFrame() const override;
Mantid::Kernel::V3D getQSampleFrame() const override;
- Mantid::Kernel::V3D getDetectorPosition() const override;
- Mantid::Kernel::V3D getDetectorPositionNoCheck() const override;
+ Mantid::Kernel::V3D getDetectorPosition() const;
+ Mantid::Kernel::V3D getDetectorPositionNoCheck() const;
void setQSampleFrame(
const Mantid::Kernel::V3D &QSampleFrame,
@@ -121,8 +118,7 @@ public:
void setInitialEnergy(double m_initialEnergy) override;
void setFinalEnergy(double m_finalEnergy) override;
- virtual Mantid::Kernel::V3D getDetPos() const override;
- virtual Mantid::Kernel::V3D getSamplePos() const override;
+ virtual Mantid::Kernel::V3D getDetPos() const;
double getL1() const override;
double getL2() const override;
@@ -155,8 +151,7 @@ private:
/// Cached source position
Mantid::Kernel::V3D sourcePos;
- /// Cached sample position
- Mantid::Kernel::V3D samplePos;
+
/// Cached detector position
Mantid::Kernel::V3D detPos;
diff --git a/Framework/DataObjects/inc/MantidDataObjects/PeaksWorkspace.h b/Framework/DataObjects/inc/MantidDataObjects/PeaksWorkspace.h
index c277923d6af..07c23c28c2c 100644
--- a/Framework/DataObjects/inc/MantidDataObjects/PeaksWorkspace.h
+++ b/Framework/DataObjects/inc/MantidDataObjects/PeaksWorkspace.h
@@ -15,6 +15,7 @@
#include "MantidKernel/SpecialCoordinateSystem.h"
#include "MantidKernel/V3D.h"
+using Mantid::Geometry::IPeak_uptr;
// IsamplePosition should be IsampleOrientation
namespace Mantid {
//----------------------------------------------------------------------
@@ -87,24 +88,22 @@ public:
Peak &getPeak(int peakNum) override;
const Peak &getPeak(int peakNum) const override;
- std::unique_ptr<Geometry::IPeak> createPeak(
+ IPeak_uptr createPeak(
const Kernel::V3D &QLabFrame,
boost::optional<double> detectorDistance = boost::none) const override;
- std::unique_ptr<Geometry::IPeak>
+ IPeak_uptr
createPeak(const Kernel::V3D &Position,
const Kernel::SpecialCoordinateSystem &frame) const override;
- std::unique_ptr<Geometry::IPeak>
- createPeakQSample(const Kernel::V3D &position) const override;
+ IPeak_uptr createPeakQSample(const Kernel::V3D &position) const override;
std::vector<std::pair<std::string, std::string>>
peakInfo(const Kernel::V3D &qFrame, bool labCoords) const override;
- std::unique_ptr<Geometry::IPeak>
- createPeakHKL(const Kernel::V3D &HKL) const override;
+ IPeak_uptr createPeakHKL(const Kernel::V3D &HKL) const override;
- std::unique_ptr<Geometry::IPeak> createPeak() const override;
+ IPeak_uptr createPeak() const override;
int peakInfoNumber(const Kernel::V3D &qFrame, bool labCoords) const override;
diff --git a/Framework/DataObjects/src/BasePeak.cpp b/Framework/DataObjects/src/BasePeak.cpp
index 8373a048780..b3b4cdc9867 100644
--- a/Framework/DataObjects/src/BasePeak.cpp
+++ b/Framework/DataObjects/src/BasePeak.cpp
@@ -31,8 +31,8 @@ namespace DataObjects {
//----------------------------------------------------------------------------------------------
/** Default constructor */
BasePeak::BasePeak()
- : m_H(0), m_K(0), m_L(0), m_intensity(0), m_sigmaIntensity(0),
- m_binCount(0), m_absorptionWeightedPathLength(0),
+ : m_samplePos(V3D(0, 0, 0)), m_H(0), m_K(0), m_L(0), m_intensity(0),
+ m_sigmaIntensity(0), m_binCount(0), m_absorptionWeightedPathLength(0),
m_GoniometerMatrix(3, 3, true), m_InverseGoniometerMatrix(3, 3, true),
m_runNumber(0), m_monitorCount(0), m_row(-1), m_col(-1), m_peakNumber(0),
m_intHKL(V3D(0, 0, 0)), m_intMNP(V3D(0, 0, 0)),
@@ -60,10 +60,10 @@ BasePeak::BasePeak(const Mantid::Kernel::Matrix<double> &goniometer)
}
BasePeak::BasePeak(const BasePeak &other)
- : convention(other.convention), m_bankName(other.m_bankName),
- m_H(other.m_H), m_K(other.m_K), m_L(other.m_L),
- m_intensity(other.m_intensity), m_sigmaIntensity(other.m_sigmaIntensity),
- m_binCount(other.m_binCount),
+ : convention(other.convention), m_samplePos(other.m_samplePos),
+ m_bankName(other.m_bankName), m_H(other.m_H), m_K(other.m_K),
+ m_L(other.m_L), m_intensity(other.m_intensity),
+ m_sigmaIntensity(other.m_sigmaIntensity), m_binCount(other.m_binCount),
m_absorptionWeightedPathLength(other.m_absorptionWeightedPathLength),
m_GoniometerMatrix(other.m_GoniometerMatrix),
m_InverseGoniometerMatrix(other.m_InverseGoniometerMatrix),
@@ -192,6 +192,31 @@ void BasePeak::setIntMNP(const V3D &MNP) {
m_intMNP = V3D(std::round(MNP[0]), std::round(MNP[1]), std::round(MNP[2]));
}
+/** Return the sample position vector */
+Mantid::Kernel::V3D BasePeak::getSamplePos() const { return m_samplePos; }
+
+/** Set sample position
+ *
+ * @ doubles x,y,z-> m_samplePos(x), m_samplePos(y), m_samplePos(z)
+ */
+void BasePeak::setSamplePos(double samX, double samY, double samZ) {
+
+ this->m_samplePos[0] = samX;
+ this->m_samplePos[1] = samY;
+ this->m_samplePos[2] = samZ;
+}
+
+/** Set sample position
+ *
+ * @param XYZ :: vector x,y,z-> m_samplePos(x), m_samplePos(y), m_samplePos(z)
+ */
+void BasePeak::setSamplePos(const Mantid::Kernel::V3D &XYZ) {
+
+ this->m_samplePos[0] = XYZ[0];
+ this->m_samplePos[1] = XYZ[1];
+ this->m_samplePos[2] = XYZ[2];
+}
+
//----------------------------------------------------------------------------------------------
/** Return the # of counts in the bin at its peak*/
double BasePeak::getBinCount() const { return m_binCount; }
diff --git a/Framework/DataObjects/src/LeanElasticPeak.cpp b/Framework/DataObjects/src/LeanElasticPeak.cpp
index 5c100f1b2d2..0864a4617f8 100644
--- a/Framework/DataObjects/src/LeanElasticPeak.cpp
+++ b/Framework/DataObjects/src/LeanElasticPeak.cpp
@@ -99,13 +99,6 @@ void LeanElasticPeak::setWavelength(double wavelength) {
m_wavelength = wavelength;
}
-//----------------------------------------------------------------------------------------------
-/** Return a shared ptr to the detector at center of peak. */
-Geometry::IDetector_const_sptr LeanElasticPeak::getDetector() const {
- throw Exception::NotImplementedError(
- "LeanElasticPeak::getDetector(): Has no detector ID");
-}
-
/** Return a shared ptr to the reference frame for this peak. */
std::shared_ptr<const Geometry::ReferenceFrame>
LeanElasticPeak::getReferenceFrame() const {
@@ -241,18 +234,6 @@ double LeanElasticPeak::getInitialEnergy() const { return getFinalEnergy(); }
* elastic so always 0 */
double LeanElasticPeak::getEnergyTransfer() const { return 0.; }
-/** Set sample position */
-void LeanElasticPeak::setSamplePos(double, double, double) {
- throw Exception::NotImplementedError(
- "LeanElasticPeak has no sample information");
-}
-
-/** Set sample position */
-void LeanElasticPeak::setSamplePos(const Mantid::Kernel::V3D &) {
- throw Exception::NotImplementedError(
- "LeanElasticPeak has no sample information");
-}
-
/** Set the final energy */
void LeanElasticPeak::setFinalEnergy(double) {
throw Exception::NotImplementedError("Use LeanElasticPeak::setWavelength");
@@ -263,20 +244,6 @@ void LeanElasticPeak::setInitialEnergy(double) {
throw Exception::NotImplementedError("Use LeanElasticPeak::setWavelength");
}
-// -------------------------------------------------------------------------------------
-/** Return the detector position vector */
-Mantid::Kernel::V3D LeanElasticPeak::getDetPos() const {
- throw Exception::NotImplementedError(
- "LeanElasticPeak has no detector information");
-}
-
-// -------------------------------------------------------------------------------------
-/** Return the sample position vector */
-Mantid::Kernel::V3D LeanElasticPeak::getSamplePos() const {
- throw Exception::NotImplementedError(
- "LeanElasticPeak has no sample information");
-}
-
// -------------------------------------------------------------------------------------
/** Return the L1 flight path length (source to sample), in meters. */
double LeanElasticPeak::getL1() const {
@@ -305,23 +272,6 @@ LeanElasticPeak &LeanElasticPeak::operator=(const LeanElasticPeak &other) {
return *this;
}
-/**
- Forwarding function. Exposes the detector position directly.
- */
-Mantid::Kernel::V3D LeanElasticPeak::getDetectorPositionNoCheck() const {
- throw Exception::NotImplementedError(
- "LeanElasticPeak has no detector information");
-}
-
-/**
- Forwarding function. Exposes the detector position directly, but checks that
- the detector is not null before accessing its position. Throws if null.
- */
-Mantid::Kernel::V3D LeanElasticPeak::getDetectorPosition() const {
- throw Exception::NotImplementedError(
- "LeanElasticPeak has no detector information");
-}
-
Mantid::Kernel::Logger LeanElasticPeak::g_log("PeakLogger");
} // namespace DataObjects
diff --git a/Framework/DataObjects/src/Peak.cpp b/Framework/DataObjects/src/Peak.cpp
index 0f6107e62b0..c32270b7ce4 100644
--- a/Framework/DataObjects/src/Peak.cpp
+++ b/Framework/DataObjects/src/Peak.cpp
@@ -155,13 +155,13 @@ Peak::Peak(const Peak &other)
: BasePeak(other), m_inst(other.m_inst), m_det(other.m_det),
m_detectorID(other.m_detectorID), m_initialEnergy(other.m_initialEnergy),
m_finalEnergy(other.m_finalEnergy), sourcePos(other.sourcePos),
- samplePos(other.samplePos), detPos(other.detPos),
- m_detIDs(other.m_detIDs) {}
+ detPos(other.detPos), m_detIDs(other.m_detIDs) {}
//----------------------------------------------------------------------------------------------
/** Constructor making a Peak from IPeak interface
*
- * @param ipeak :: const reference to an IPeak object
+ * @param ipeak :: const reference to an IPeak object though actually
+ * referencing a Peak object.
* @return
*/
Peak::Peak(const Geometry::IPeak &ipeak)
@@ -320,7 +320,7 @@ void Peak::setInstrument(const Geometry::Instrument_const_sptr &inst) {
"instrument");
sourcePos = sourceObj->getPos();
- samplePos = sampleObj->getPos();
+ m_samplePos = sampleObj->getPos();
}
//----------------------------------------------------------------------------------------------
@@ -377,8 +377,8 @@ double Peak::getTOF() const {
/** Calculate the scattering angle of the peak */
double Peak::getScattering() const {
// The detector is at 2 theta scattering angle
- V3D beamDir = samplePos - sourcePos;
- V3D detDir = detPos - samplePos;
+ V3D beamDir = m_samplePos - sourcePos;
+ V3D detDir = detPos - m_samplePos;
return detDir.angle(beamDir);
}
@@ -387,7 +387,7 @@ double Peak::getScattering() const {
/** Calculate the azimuthal angle of the peak */
double Peak::getAzimuthal() const {
// The detector is at 2 theta scattering angle
- V3D detDir = detPos - samplePos;
+ V3D detDir = detPos - m_samplePos;
return atan2(detDir.Y(), detDir.X());
}
@@ -396,8 +396,8 @@ double Peak::getAzimuthal() const {
/** Calculate the d-spacing of the peak, in 1/Angstroms */
double Peak::getDSpacing() const {
// The detector is at 2 theta scattering angle
- V3D beamDir = samplePos - sourcePos;
- V3D detDir = detPos - samplePos;
+ V3D beamDir = m_samplePos - sourcePos;
+ V3D detDir = detPos - m_samplePos;
double two_theta;
try {
@@ -423,10 +423,10 @@ double Peak::getDSpacing() const {
* */
Mantid::Kernel::V3D Peak::getQLabFrame() const {
// Normalized beam direction
- V3D beamDir = samplePos - sourcePos;
+ V3D beamDir = m_samplePos - sourcePos;
beamDir /= beamDir.norm();
// Normalized detector direction
- V3D detDir = (detPos - samplePos);
+ V3D detDir = (detPos - m_samplePos);
detDir /= detDir.norm();
// Energy in J of the neutron
@@ -550,7 +550,7 @@ void Peak::setQLabFrame(const Mantid::Kernel::V3D &qLab,
// Use the given detector distance to find the detector position.
if (detectorDistance.is_initialized()) {
- detPos = samplePos + detectorDir * detectorDistance.get();
+ detPos = m_samplePos + detectorDir * detectorDistance.get();
// We do not-update the detector as by manually setting the distance the
// client seems to know better.
} else {
@@ -576,7 +576,7 @@ V3D Peak::getVirtualDetectorPosition(const V3D &detectorDir) const {
}
const auto object = std::dynamic_pointer_cast<const ObjComponent>(component);
const auto distance =
- object->shape()->distance(Geometry::Track(samplePos, detectorDir));
+ object->shape()->distance(Geometry::Track(m_samplePos, detectorDir));
return detectorDir * distance;
}
@@ -612,7 +612,7 @@ bool Peak::findDetector() {
*/
bool Peak::findDetector(const InstrumentRayTracer &tracer) {
// Scattered beam direction
- const V3D beam = normalize(detPos - samplePos);
+ const V3D beam = normalize(detPos - m_samplePos);
return findDetector(beam, tracer);
}
@@ -680,28 +680,6 @@ double Peak::getEnergyTransfer() const {
return getInitialEnergy() - getFinalEnergy();
}
-/** Set sample position
- *
- * @ doubles x,y,z-> samplePos(x), samplePos(y), samplePos(z)
- */
-void Peak::setSamplePos(double samX, double samY, double samZ) {
-
- this->samplePos[0] = samX;
- this->samplePos[1] = samY;
- this->samplePos[2] = samZ;
-}
-
-/** Set sample position
- *
- * @param XYZ :: vector x,y,z-> samplePos(x), samplePos(y), samplePos(z)
- */
-void Peak::setSamplePos(const Mantid::Kernel::V3D &XYZ) {
-
- this->samplePos[0] = XYZ[0];
- this->samplePos[1] = XYZ[1];
- this->samplePos[2] = XYZ[2];
-}
-
/** Set the final energy
* @param m_finalEnergy :: final energy in meV */
void Peak::setFinalEnergy(double m_finalEnergy) {
@@ -718,17 +696,13 @@ void Peak::setInitialEnergy(double m_initialEnergy) {
/** Return the detector position vector */
Mantid::Kernel::V3D Peak::getDetPos() const { return detPos; }
-// -------------------------------------------------------------------------------------
-/** Return the sample position vector */
-Mantid::Kernel::V3D Peak::getSamplePos() const { return samplePos; }
-
// -------------------------------------------------------------------------------------
/** Return the L1 flight path length (source to sample), in meters. */
-double Peak::getL1() const { return (samplePos - sourcePos).norm(); }
+double Peak::getL1() const { return (m_samplePos - sourcePos).norm(); }
// -------------------------------------------------------------------------------------
/** Return the L2 flight path length (sample to detector), in meters. */
-double Peak::getL2() const { return (detPos - samplePos).norm(); }
+double Peak::getL2() const { return (detPos - m_samplePos).norm(); }
/**
* @brief Assignement operator overload
@@ -744,7 +718,7 @@ Peak &Peak::operator=(const Peak &other) {
m_initialEnergy = other.m_initialEnergy;
m_finalEnergy = other.m_finalEnergy;
sourcePos = other.sourcePos;
- samplePos = other.samplePos;
+ m_samplePos = other.m_samplePos;
detPos = other.detPos;
m_detIDs = other.m_detIDs;
}
diff --git a/Framework/DataObjects/test/LeanElasticPeakTest.h b/Framework/DataObjects/test/LeanElasticPeakTest.h
index d1a50ae394c..23c0e512d36 100644
--- a/Framework/DataObjects/test/LeanElasticPeakTest.h
+++ b/Framework/DataObjects/test/LeanElasticPeakTest.h
@@ -37,14 +37,7 @@ public:
TS_ASSERT(std::isinf(p.getFinalEnergy()))
TS_ASSERT_EQUALS(p.getQSampleFrame(), V3D(0, 0, 0))
TS_ASSERT_EQUALS(p.getQLabFrame(), V3D())
-
- TS_ASSERT_THROWS(p.getDetector(), const Exception::NotImplementedError &)
- TS_ASSERT_THROWS(p.getDetectorPosition(),
- const Exception::NotImplementedError &)
- TS_ASSERT_THROWS(p.getDetectorPositionNoCheck(),
- const Exception::NotImplementedError &)
- TS_ASSERT_THROWS(p.getDetPos(), const Exception::NotImplementedError &)
- TS_ASSERT_THROWS(p.getSamplePos(), const Exception::NotImplementedError &)
+ TS_ASSERT_EQUALS(p.getSamplePos(), V3D(0, 0, 0))
TS_ASSERT_THROWS(p.getTOF(), const Exception::NotImplementedError &)
TS_ASSERT_EQUALS(p.getScattering(), 0.)
TS_ASSERT_EQUALS(p.getAzimuthal(), -M_PI)
@@ -330,8 +323,5 @@ public:
TS_ASSERT_EQUALS(leanpeak.getBinCount(), peak.getBinCount());
TS_ASSERT_EQUALS(leanpeak.getBinCount(), 90);
-
- TS_ASSERT_THROWS(leanpeak.getDetector(),
- const Exception::NotImplementedError &)
}
};
diff --git a/Framework/DataObjects/test/PeaksWorkspaceTest.h b/Framework/DataObjects/test/PeaksWorkspaceTest.h
index 58c833c3a32..3d11510620a 100644
--- a/Framework/DataObjects/test/PeaksWorkspaceTest.h
+++ b/Framework/DataObjects/test/PeaksWorkspaceTest.h
@@ -422,8 +422,8 @@ public:
const auto params = makePeakParameters();
auto ws = makeWorkspace(params);
// Create the peak
- auto peak = ws->createPeakHKL(params.hkl);
-
+ IPeak_uptr ipeak = ws->createPeakHKL(params.hkl);
+ Peak_uptr peak(static_cast<Peak *>(ipeak.release()));
/*
Now we check we have made a self - consistent peak
*/
diff --git a/Framework/Geometry/inc/MantidGeometry/Crystal/IPeak.h b/Framework/Geometry/inc/MantidGeometry/Crystal/IPeak.h
index d1ad3dce179..341c3d9873a 100644
--- a/Framework/Geometry/inc/MantidGeometry/Crystal/IPeak.h
+++ b/Framework/Geometry/inc/MantidGeometry/Crystal/IPeak.h
@@ -26,7 +26,6 @@ class InstrumentRayTracer;
class MANTID_GEOMETRY_DLL IPeak {
public:
virtual ~IPeak() = default;
- virtual Geometry::IDetector_const_sptr getDetector() const = 0;
virtual std::shared_ptr<const Geometry::ReferenceFrame>
getReferenceFrame() const = 0;
@@ -51,8 +50,6 @@ public:
virtual void setSamplePos(double samX, double samY, double samZ) = 0;
virtual void setSamplePos(const Mantid::Kernel::V3D &XYZ) = 0;
virtual Mantid::Kernel::V3D getSamplePos() const = 0;
- virtual Mantid::Kernel::V3D getDetectorPosition() const = 0;
- virtual Mantid::Kernel::V3D getDetectorPositionNoCheck() const = 0;
virtual Mantid::Kernel::V3D getQLabFrame() const = 0;
virtual Mantid::Kernel::V3D getQSampleFrame() const = 0;
@@ -97,7 +94,6 @@ public:
virtual int getRow() const = 0;
virtual int getCol() const = 0;
- virtual Mantid::Kernel::V3D getDetPos() const = 0;
virtual double getL1() const = 0;
virtual double getL2() const = 0;
diff --git a/Framework/Geometry/test/MockObjects.h b/Framework/Geometry/test/MockObjects.h
index 16aa90434cf..33924160b20 100644
--- a/Framework/Geometry/test/MockObjects.h
+++ b/Framework/Geometry/test/MockObjects.h
@@ -64,7 +64,6 @@ Mock IPeak
------------------------------------------------------------*/
class MockIPeak : public Mantid::Geometry::IPeak {
public:
- MOCK_CONST_METHOD0(getDetector, Geometry::IDetector_const_sptr());
MOCK_CONST_METHOD0(getReferenceFrame,
std::shared_ptr<const Geometry::ReferenceFrame>());
MOCK_CONST_METHOD0(getRunNumber, int());
@@ -123,11 +122,8 @@ public:
MOCK_CONST_METHOD0(getBankName, std::string());
MOCK_CONST_METHOD0(getRow, int());
MOCK_CONST_METHOD0(getCol, int());
- MOCK_CONST_METHOD0(getDetPos, Mantid::Kernel::V3D());
MOCK_CONST_METHOD0(getL1, double());
MOCK_CONST_METHOD0(getL2, double());
- MOCK_CONST_METHOD0(getDetectorPosition, Mantid::Kernel::V3D());
- MOCK_CONST_METHOD0(getDetectorPositionNoCheck, Mantid::Kernel::V3D());
MOCK_CONST_METHOD0(getPeakShape, const Mantid::Geometry::PeakShape &());
MOCK_METHOD1(setPeakShape, void(Mantid::Geometry::PeakShape *shape));
MOCK_METHOD1(setPeakShape,
diff --git a/Framework/PythonInterface/mantid/api/src/Exports/IPeak.cpp b/Framework/PythonInterface/mantid/api/src/Exports/IPeak.cpp
index d9398e8d6d9..03e4be767ee 100644
--- a/Framework/PythonInterface/mantid/api/src/Exports/IPeak.cpp
+++ b/Framework/PythonInterface/mantid/api/src/Exports/IPeak.cpp
@@ -209,8 +209,6 @@ void export_IPeak() {
"For :class:`~mantid.geometry.RectangularDetector` s only, returns "
"the column (x) of the pixel of the "
":class:`~mantid.geometry.Detector`.")
- .def("getDetPos", &IPeak::getDetPos, arg("self"),
- "Return the :class:`~mantid.geometry.Detector` position vector")
.def("getL1", &IPeak::getL1, arg("self"),
"Return the L1 flight path length (source to "
":class:`~mantid.api.Sample`), in meters. ")
diff --git a/Framework/PythonInterface/plugins/algorithms/IntegratePeaksProfileFitting.py b/Framework/PythonInterface/plugins/algorithms/IntegratePeaksProfileFitting.py
index d5bcffc2f38..0635480750f 100644
--- a/Framework/PythonInterface/plugins/algorithms/IntegratePeaksProfileFitting.py
+++ b/Framework/PythonInterface/plugins/algorithms/IntegratePeaksProfileFitting.py
@@ -254,7 +254,7 @@ class IntegratePeaksProfileFitting(PythonAlgorithm):
strongPeakParamsToSend = strongPeakParams
# Will allow forced weak and edge peaks to be fit using a neighboring peak profile
- Y3D, goodIDX, pp_lambda, params = BVGFT.get3DPeak(peak, peaks_ws, box, padeCoefficients,qMask,
+ Y3D, goodIDX, pp_lambda, params = BVGFT.get3DPeak(peak, peaks_ws, box, padeCoefficients, qMask,
nTheta=nTheta, nPhi=nPhi, plotResults=False,
zBG=zBG,fracBoxToHistogram=1.0,bgPolyOrder=1,
strongPeakParams=strongPeakParamsToSend,
diff --git a/Framework/PythonInterface/plugins/algorithms/SaveHKLCW.py b/Framework/PythonInterface/plugins/algorithms/SaveHKLCW.py
index 85eca56ccbe..62453bc4be8 100644
--- a/Framework/PythonInterface/plugins/algorithms/SaveHKLCW.py
+++ b/Framework/PythonInterface/plugins/algorithms/SaveHKLCW.py
@@ -71,17 +71,19 @@ class SaveHKLCW(PythonAlgorithm):
if directionCosines:
U = peak_ws.sample().getOrientedLattice().getU()
sample_pos = peak_ws.getInstrument().getSample().getPos()
- q_reverse_incident = peak_ws.getInstrument().getSource().getPos() - sample_pos
- q_reverse_incident = np.array(q_reverse_incident) / q_reverse_incident.norm()
+ source_pos = peak_ws.getInstrument().getSource().getPos()
+ ki_n = sample_pos - source_pos # direction of incident wavevector
+ ki_n = ki_n * (1. / ki_n.norm())
for p in peak_ws:
if directionCosines:
R = p.getGoniometerMatrix()
RU = np.dot(R, U)
- q_diffracted = p.getDetPos() - sample_pos
- q_diffracted = np.array(q_diffracted) / q_diffracted.norm()
- dir_cos_1 = np.dot(RU.T, q_reverse_incident)
- dir_cos_2 = np.dot(RU.T, q_diffracted)
+ ki = ki_n * (2 * np.pi / p.getWavelength())
+ kf_n = ki - p.getQLabFrame() # direction of scattered wavevector
+ kf_n = kf_n * (1. / kf_n.norm())
+ dir_cos_1 = np.dot(RU.T, -ki_n) # notice ki direction is reversed
+ dir_cos_2 = np.dot(RU.T, kf_n)
f.write(
"{:4.0f}{:4.0f}{:4.0f}{:8.2f}{:8.2f}{:4d}{:8.5f}{:8.5f}{:8.5f}{:8.5f}{:8.5f}{:8.5f}\n"
.format(p.getH(), p.getK(), p.getL(), p.getIntensity(),
diff --git a/Framework/PythonInterface/test/python/mantid/geometry/IPeakTest.py b/Framework/PythonInterface/test/python/mantid/geometry/IPeakTest.py
index 43b6f2d8009..5cbba41e541 100644
--- a/Framework/PythonInterface/test/python/mantid/geometry/IPeakTest.py
+++ b/Framework/PythonInterface/test/python/mantid/geometry/IPeakTest.py
@@ -152,10 +152,6 @@ class IPeakTest(unittest.TestCase):
self.assertEqual(self._peak.getRow(), row)
self.assertEqual(self._peak.getCol(), col)
- def test_get_det_pos(self):
- expected_det_pos = np.array([0.05962, -0.09450, -0.23786])
- npt.assert_allclose(self._peak.getDetPos(), expected_det_pos, atol=1e-5)
-
def test_get_l1(self):
expected_l1 = 8.3
self.assertEqual(self._peak.getL1(), expected_l1)
diff --git a/qt/widgets/instrumentview/src/PeakOverlay.cpp b/qt/widgets/instrumentview/src/PeakOverlay.cpp
index aa10501faed..5ae8b426095 100644
--- a/qt/widgets/instrumentview/src/PeakOverlay.cpp
+++ b/qt/widgets/instrumentview/src/PeakOverlay.cpp
@@ -7,6 +7,7 @@
#include "MantidQtWidgets/InstrumentView/PeakOverlay.h"
#include "MantidAPI/AlgorithmManager.h"
#include "MantidAPI/IPeaksWorkspace.h"
+#include "MantidDataObjects/Peak.h"
#include "MantidQtWidgets/InstrumentView/UnwrappedSurface.h"
#include <QList>
@@ -15,6 +16,10 @@
#include <cmath>
#include <stdexcept>
+namespace {
+Mantid::Kernel::Logger g_log("PeakOverlay");
+}
+
namespace MantidQt {
namespace MantidWidgets {
@@ -243,7 +248,14 @@ void PeakOverlay::createMarkers(const PeakMarker2D::Style &style) {
this->clear();
for (int i = 0; i < nPeaks; ++i) {
Mantid::Geometry::IPeak &peak = getPeak(i);
- const Mantid::Kernel::V3D &pos = peak.getDetPos();
+ Mantid::Kernel::V3D pos;
+ try {
+ auto peakFull = dynamic_cast<Mantid::DataObjects::Peak &>(peak);
+ pos = peakFull.getDetPos();
+ } catch (std::bad_cast &) {
+ g_log.error("Cannot create markers for this type of peak");
+ return;
+ }
// Project the peak (detector) position onto u,v coords
double u, v, uscale, vscale;
m_surface->project(pos, u, v, uscale, vscale);
--
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