diff --git a/Framework/Crystal/src/IndexPeaks.cpp b/Framework/Crystal/src/IndexPeaks.cpp
index 2ff5722a0e5412830265ee1a5c0e3368c89ccba2..5b285719fa91b1f919c421a65afa976b4fe91a5c 100644
--- a/Framework/Crystal/src/IndexPeaks.cpp
+++ b/Framework/Crystal/src/IndexPeaks.cpp
@@ -35,6 +35,9 @@ void IndexPeaks::init() {
mustBePositive, Direction::Input),
"Satellite Indexing Tolerance (0.15)");
+ this->declareProperty("RoundHKLs", true,
+ "Round H, K and L values to integers");
+
this->declareProperty("CommonUBForAll", false,
"Index all orientations with a common UB");
@@ -85,6 +88,7 @@ void IndexPeaks::exec() {
"ERROR: The stored UB is not a valid orientation matrix");
}
+ bool round_hkls = this->getProperty("RoundHKLs");
bool commonUB = this->getProperty("CommonUBForAll");
std::vector<Peak> &peaks = ws->getPeaks();
@@ -202,8 +206,11 @@ void IndexPeaks::exec() {
if (o_lattice.getMaxOrder() ==
0) // If data not modulated, recalculate fractional HKL
{
- num_indexed = IndexingUtils::CalculateMillerIndices(
- tempUB, q_vectors, tolerance, miller_indices, average_error);
+ if (!round_hkls) // If user wants fractional hkls, recalculate them
+ {
+ num_indexed = IndexingUtils::CalculateMillerIndices(
+ tempUB, q_vectors, tolerance, miller_indices, average_error);
+ }
total_indexed += num_indexed;
total_error += average_error * num_indexed;
diff --git a/Framework/DataObjects/inc/MantidDataObjects/Peak.h b/Framework/DataObjects/inc/MantidDataObjects/Peak.h
index a908711e07f84c1fbe65af6af82788b8b74e48f4..222a8edd08bde4426c77d5ff1473a5e08a3b67ef 100644
--- a/Framework/DataObjects/inc/MantidDataObjects/Peak.h
+++ b/Framework/DataObjects/inc/MantidDataObjects/Peak.h
@@ -254,7 +254,9 @@ private:
Mantid::Kernel::V3D m_modulatedStructure;
/// integer HKL of the peak
- std::array<int, 3> m_intHKL;
+ int m_intH;
+ int m_intK;
+ int m_intL;
/// List of contributing detectors IDs
std::set<int> m_detIDs;
diff --git a/Framework/DataObjects/src/Peak.cpp b/Framework/DataObjects/src/Peak.cpp
index 2f815b58f24cfc86e30fab30d7f5550766760264..6370f0422cc0e18b86443a9567678b49567b1d20 100644
--- a/Framework/DataObjects/src/Peak.cpp
+++ b/Framework/DataObjects/src/Peak.cpp
@@ -30,7 +30,7 @@ Peak::Peak()
m_finalEnergy(0.), m_GoniometerMatrix(3, 3, true),
m_InverseGoniometerMatrix(3, 3, true), m_runNumber(0), m_monitorCount(0),
m_row(-1), m_col(-1), m_orig_H(0), m_orig_K(0), m_orig_L(0),
- m_peakNumber(0), m_modulatedStructure(V3D(0, 0, 0)), m_intHKL{{0, 0, 0}},
+ m_peakNumber(0), m_modulatedStructure(V3D(0, 0, 0)), m_intH(0), m_intK(0), m_intL(0),
m_peakShape(boost::make_shared<NoShape>()) {
convention = Kernel::ConfigService::Instance().getString("Q.convention");
}
@@ -52,7 +52,7 @@ Peak::Peak(const Geometry::Instrument_const_sptr &m_inst,
m_binCount(0), m_GoniometerMatrix(3, 3, true),
m_InverseGoniometerMatrix(3, 3, true), m_runNumber(0), m_monitorCount(0),
m_orig_H(0), m_orig_K(0), m_orig_L(0), m_peakNumber(0),
- m_modulatedStructure(V3D(0, 0, 0)), m_intHKL{{0, 0, 0}},
+ m_modulatedStructure(V3D(0, 0, 0)), m_intH(0), m_intK(0), m_intL(0),
m_peakShape(boost::make_shared<NoShape>()) {
convention = Kernel::ConfigService::Instance().getString("Q.convention");
this->setInstrument(m_inst);
@@ -80,7 +80,7 @@ Peak::Peak(const Geometry::Instrument_const_sptr &m_inst,
m_binCount(0), m_GoniometerMatrix(goniometer),
m_InverseGoniometerMatrix(goniometer), m_runNumber(0), m_monitorCount(0),
m_orig_H(0), m_orig_K(0), m_orig_L(0), m_peakNumber(0),
- m_modulatedStructure(V3D(0, 0, 0)), m_intHKL{{0, 0, 0}},
+ m_modulatedStructure(V3D(0, 0, 0)), m_intH(0), m_intK(0), m_intL(0),
m_peakShape(boost::make_shared<NoShape>()) {
convention = Kernel::ConfigService::Instance().getString("Q.convention");
if (fabs(m_InverseGoniometerMatrix.Invert()) < 1e-8)
@@ -104,7 +104,7 @@ Peak::Peak(const Geometry::Instrument_const_sptr &m_inst, int m_detectorID,
m_binCount(0), m_GoniometerMatrix(3, 3, true),
m_InverseGoniometerMatrix(3, 3, true), m_runNumber(0), m_monitorCount(0),
m_orig_H(0), m_orig_K(0), m_orig_L(0), m_peakNumber(0),
- m_modulatedStructure(V3D(0, 0, 0)), m_intHKL{{0, 0, 0}},
+ m_modulatedStructure(V3D(0, 0, 0)), m_intH(0), m_intK(0), m_intL(0),
m_peakShape(boost::make_shared<NoShape>()) {
convention = Kernel::ConfigService::Instance().getString("Q.convention");
this->setInstrument(m_inst);
@@ -127,12 +127,13 @@ Peak::Peak(const Geometry::Instrument_const_sptr &m_inst, int m_detectorID,
m_sigmaIntensity(0), m_binCount(0), m_GoniometerMatrix(3, 3, true),
m_InverseGoniometerMatrix(3, 3, true), m_runNumber(0), m_monitorCount(0),
m_orig_H(0), m_orig_K(0), m_orig_L(0), m_peakNumber(0),
- m_modulatedStructure(V3D(0, 0, 0)), m_intHKL{{0, 0, 0}},
+ m_modulatedStructure(V3D(0, 0, 0)), m_intH(0), m_intK(0), m_intL(0),
m_peakShape(boost::make_shared<NoShape>()) {
convention = Kernel::ConfigService::Instance().getString("Q.convention");
this->setInstrument(m_inst);
this->setDetectorID(m_detectorID);
this->setWavelength(m_Wavelength);
+ this->setIntHKL(HKL);
}
//----------------------------------------------------------------------------------------------
@@ -152,7 +153,7 @@ Peak::Peak(const Geometry::Instrument_const_sptr &m_inst, int m_detectorID,
m_sigmaIntensity(0), m_binCount(0), m_GoniometerMatrix(goniometer),
m_InverseGoniometerMatrix(goniometer), m_runNumber(0), m_monitorCount(0),
m_orig_H(0), m_orig_K(0), m_orig_L(0), m_peakNumber(0),
- m_modulatedStructure(V3D(0, 0, 0)), m_intHKL{{0, 0, 0}},
+ m_modulatedStructure(V3D(0, 0, 0)), m_intH(0), m_intK(0), m_intL(0),
m_peakShape(boost::make_shared<NoShape>()) {
convention = Kernel::ConfigService::Instance().getString("Q.convention");
if (fabs(m_InverseGoniometerMatrix.Invert()) < 1e-8)
@@ -161,6 +162,7 @@ Peak::Peak(const Geometry::Instrument_const_sptr &m_inst, int m_detectorID,
this->setInstrument(m_inst);
this->setDetectorID(m_detectorID);
this->setWavelength(m_Wavelength);
+ this->setIntHKL(HKL);
}
//----------------------------------------------------------------------------------------------
/** Constructor
@@ -176,7 +178,7 @@ Peak::Peak(const Geometry::Instrument_const_sptr &m_inst, double scattering,
m_binCount(0), m_GoniometerMatrix(3, 3, true),
m_InverseGoniometerMatrix(3, 3, true), m_runNumber(0), m_monitorCount(0),
m_row(-1), m_col(-1), m_orig_H(0), m_orig_K(0), m_orig_L(0),
- m_peakNumber(0), m_modulatedStructure(V3D(0, 0, 0)), m_intHKL{{0, 0, 0}},
+ m_peakNumber(0), m_modulatedStructure(V3D(0, 0, 0)), m_intH(0), m_intK(0), m_intL(0),
m_peakShape(boost::make_shared<NoShape>()) {
convention = Kernel::ConfigService::Instance().getString("Q.convention");
this->setInstrument(m_inst);
@@ -207,7 +209,7 @@ Peak::Peak(const Peak &other)
m_orig_H(other.m_orig_H), m_orig_K(other.m_orig_K),
m_orig_L(other.m_orig_L), m_peakNumber(other.m_peakNumber),
m_modulatedStructure(other.m_modulatedStructure),
- m_intHKL(other.m_intHKL), m_detIDs(other.m_detIDs),
+ m_intH(other.m_intH), m_intK(other.m_intK),m_intL(other.m_intL), m_detIDs(other.m_detIDs),
m_peakShape(other.m_peakShape->clone()), convention(other.convention) {}
//----------------------------------------------------------------------------------------------
@@ -230,9 +232,9 @@ Peak::Peak(const Geometry::IPeak &ipeak)
m_col(ipeak.getCol()), m_orig_H(0.), m_orig_K(0.), m_orig_L(0.),
m_peakNumber(ipeak.getPeakNumber()),
m_modulatedStructure(ipeak.getIntMNP()),
- m_intHKL{{static_cast<int>(ipeak.getIntHKL()[0]),
- static_cast<int>(ipeak.getIntHKL()[1]),
- static_cast<int>(ipeak.getIntHKL()[2])}},
+ m_intH(static_cast<int>(ipeak.getIntHKL()[0])),
+ m_intK(static_cast<int>(ipeak.getIntHKL()[1])),
+ m_intL(static_cast<int>(ipeak.getIntHKL()[2])),
m_peakShape(boost::make_shared<NoShape>()) {
convention = Kernel::ConfigService::Instance().getString("Q.convention");
if (fabs(m_InverseGoniometerMatrix.Invert()) < 1e-8)
@@ -765,21 +767,30 @@ Mantid::Kernel::V3D Peak::getHKL() const { return V3D(m_H, m_K, m_L); }
/** Return the int HKL vector */
Mantid::Kernel::V3D Peak::getIntHKL() const {
- return V3D(m_intHKL[0], m_intHKL[1], m_intHKL[2]);
+ return V3D(m_intH, m_intK, m_intL);
}
//----------------------------------------------------------------------------------------------
/** Set the H index of this peak
* @param m_H :: index to set */
-void Peak::setH(double m_H) { this->m_H = m_H; }
+void Peak::setH(double m_H) {
+ this->m_H = m_H;
+ this->m_intH = boost::math::iround(m_H);
+}
/** Set the K index of this peak
* @param m_K :: index to set */
-void Peak::setK(double m_K) { this->m_K = m_K; }
+void Peak::setK(double m_K) {
+ this->m_K = m_K;
+ this->m_intK = boost::math::iround(m_K);
+}
/** Set the L index of this peak
* @param m_L :: index to set */
-void Peak::setL(double m_L) { this->m_L = m_L; }
+void Peak::setL(double m_L) {
+ this->m_L = m_L;
+ this->m_intL = boost::math::iround(m_L);
+}
/** Set the BankName of this peak
* @param m_bankName :: index to set */
@@ -831,8 +842,9 @@ void Peak::setHKL(const Mantid::Kernel::V3D &HKL) {
* @param HKL :: vector with integer x,y,z -> h,k,l
*/
void Peak::setIntHKL(const Mantid::Kernel::V3D &HKL) {
- m_intHKL = {{boost::math::iround(HKL.X()), boost::math::iround(HKL.Y()),
- boost::math::iround(HKL.Z())}};
+ m_intH = boost::math::iround(HKL.X());
+ m_intK = boost::math::iround(HKL.Y());
+ m_intL = boost::math::iround(HKL.Z());
}
//----------------------------------------------------------------------------------------------
@@ -1068,6 +1080,7 @@ Peak &Peak::operator=(const Peak &other) {
m_orig_K = other.m_orig_K;
m_orig_L = other.m_orig_L;
m_detIDs = other.m_detIDs;
+ convention = other.convention;
m_peakShape.reset(other.m_peakShape->clone());
}
return *this;
diff --git a/Testing/SystemTests/tests/analysis/ReduceOneSCD_Run.py b/Testing/SystemTests/tests/analysis/ReduceOneSCD_Run.py
index 44a3b037cae9c33970ca84ca23baf425c1ceb214..b18b1f52803b859536651f011c72e5150e9290db 100644
--- a/Testing/SystemTests/tests/analysis/ReduceOneSCD_Run.py
+++ b/Testing/SystemTests/tests/analysis/ReduceOneSCD_Run.py
@@ -21,6 +21,9 @@ import stresstesting
import os
from mantid.api import *
from mantid.simpleapi import *
+from mantid import config
+# Make this test use crystallography convention
+config['Q.convention'] = 'Crystallography'
class ReduceOneSCD_Run( stresstesting.MantidStressTest):