diff --git a/Framework/DataObjects/inc/MantidDataObjects/BasePeak.h b/Framework/DataObjects/inc/MantidDataObjects/BasePeak.h
index 68e1167512b779540f114c87c24a041b4cb641c6..7cd806d36d33e9659143b1b1192621b0e7e6530e 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 70be75f466250ca230a6c7594ee2205d2bb4f6d8..decb5449d98e1615c096c1e9cdb92856fa7c35e8 100644
--- a/Framework/DataObjects/inc/MantidDataObjects/LeanElasticPeak.h
+++ b/Framework/DataObjects/inc/MantidDataObjects/LeanElasticPeak.h
@@ -60,9 +60,6 @@ public:
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;
@@ -86,7 +83,6 @@ public:
void setInitialEnergy(double m_initialEnergy) override;
void setFinalEnergy(double m_finalEnergy) 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 7aad8c7984a4babb970ace7ce8e2e95008e0b68a..3b34bfed86480245b1ddbb4ed5a4ce7fd68da0f2 100644
--- a/Framework/DataObjects/inc/MantidDataObjects/Peak.h
+++ b/Framework/DataObjects/inc/MantidDataObjects/Peak.h
@@ -93,9 +93,6 @@ 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;
@@ -122,7 +119,6 @@ public:
void setFinalEnergy(double m_finalEnergy) override;
virtual Mantid::Kernel::V3D getDetPos() const;
- virtual Mantid::Kernel::V3D getSamplePos() const override;
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/src/BasePeak.cpp b/Framework/DataObjects/src/BasePeak.cpp
index 8373a048780f227019c9cc757060b9b9f9b9a2dd..b3b4cdc98670eed99b06cd1f6954852d1479e6e2 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 6496765f1d33a5e422d83881343423d582391728..0864a4617f8de75cada6ee78991eff713acd6bdc 100644
--- a/Framework/DataObjects/src/LeanElasticPeak.cpp
+++ b/Framework/DataObjects/src/LeanElasticPeak.cpp
@@ -234,18 +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");
@@ -256,13 +244,6 @@ void LeanElasticPeak::setInitialEnergy(double) {
throw Exception::NotImplementedError("Use LeanElasticPeak::setWavelength");
}
-// -------------------------------------------------------------------------------------
-/** 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 {
diff --git a/Framework/DataObjects/src/Peak.cpp b/Framework/DataObjects/src/Peak.cpp
index 0f6107e62b0dadce310d30b2b29e2ea99fbd67c2..c32270b7ce4099e3851f94083d82220e3934fd0a 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 2508c532ca23be1358b58beaac3e845d63b70a74..23c0e512d3642623ff45f56019d37dea21b92493 100644
--- a/Framework/DataObjects/test/LeanElasticPeakTest.h
+++ b/Framework/DataObjects/test/LeanElasticPeakTest.h
@@ -37,7 +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.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)
diff --git a/Framework/PythonInterface/plugins/algorithms/IntegratePeaksProfileFitting.py b/Framework/PythonInterface/plugins/algorithms/IntegratePeaksProfileFitting.py
index 318c8e11c8512fdc91bde8a9704a8f130c82f238..b9043d2e9b634deb6c1f59c8bf0de18c2061c3f8 100644
--- a/Framework/PythonInterface/plugins/algorithms/IntegratePeaksProfileFitting.py
+++ b/Framework/PythonInterface/plugins/algorithms/IntegratePeaksProfileFitting.py
@@ -260,7 +260,7 @@ 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,