From fd432644892431f5fcb94c4eb3115ddcd893ef8c Mon Sep 17 00:00:00 2001
From: Jose Borreguero <borreguero@gmail.com>
Date: Fri, 3 Mar 2017 16:39:23 -0500
Subject: [PATCH] Refs #19057 New unit, with tests
---
.../inc/MantidAlgorithms/ConvertUnits.h | 4 +-
Framework/Algorithms/test/ConvertUnitsTest.h | 18 ++++
.../inc/MantidKernel/PhysicalConstants.h | 4 +
Framework/Kernel/inc/MantidKernel/Unit.h | 16 +++
.../Kernel/inc/MantidKernel/UnitLabelTypes.h | 2 +
Framework/Kernel/src/Unit.cpp | 34 ++++++
Framework/Kernel/src/UnitLabelTypes.cpp | 2 +
Framework/Kernel/test/UnitTest.h | 101 ++++++++++++++++++
.../test/UnitsConversionHelperTest.h | 38 +++++++
.../python/mantid/kernel/UnitFactoryTest.py | 3 +-
10 files changed, 219 insertions(+), 3 deletions(-)
diff --git a/Framework/Algorithms/inc/MantidAlgorithms/ConvertUnits.h b/Framework/Algorithms/inc/MantidAlgorithms/ConvertUnits.h
index aac896bdafd..d96c7e0f7d8 100644
--- a/Framework/Algorithms/inc/MantidAlgorithms/ConvertUnits.h
+++ b/Framework/Algorithms/inc/MantidAlgorithms/ConvertUnits.h
@@ -22,8 +22,8 @@ namespace Algorithms {
</LI>
</UL>
- Optional properties required for certain units (DeltaE &
- DeltaE_inWavenumber):
+ Optional properties required for certain units (DeltaE,
+ DeltaE_inWavenumber, DeltaE_inFrequency):
<UL>
<LI> Emode - The energy mode (0=elastic, 1=direct geometry, 2=indirect
geometry) </LI>
diff --git a/Framework/Algorithms/test/ConvertUnitsTest.h b/Framework/Algorithms/test/ConvertUnitsTest.h
index ccf1b324465..fbf30f448be 100644
--- a/Framework/Algorithms/test/ConvertUnitsTest.h
+++ b/Framework/Algorithms/test/ConvertUnitsTest.h
@@ -590,6 +590,24 @@ public:
// Check EMode has been set
TS_ASSERT_EQUALS(Mantid::Kernel::DeltaEMode::Indirect, output->getEMode());
+ ConvertUnits conv3;
+ conv3.initialize();
+ conv3.setProperty("InputWorkspace", ws);
+ conv3.setPropertyValue("OutputWorkspace", outputSpace);
+ conv3.setPropertyValue("Target", "DeltaE_inFrequency");
+ conv3.setPropertyValue("Emode", "Direct");
+ conv3.setPropertyValue("Efixed", "12.95");
+ conv3.execute();
+
+ TS_ASSERT_THROWS_NOTHING(
+ output = AnalysisDataService::Instance().retrieveWS<MatrixWorkspace>(
+ outputSpace));
+ TS_ASSERT_EQUALS(output->getAxis(0)->unit()->unitID(), "DeltaE_inFrequency");
+ TS_ASSERT_EQUALS(output->blocksize(), 1669);
+ // Check EMode has been set
+ TS_ASSERT_EQUALS(Mantid::Kernel::DeltaEMode::Direct, output->getEMode());
+
+
AnalysisDataService::Instance().remove(outputSpace);
}
diff --git a/Framework/Kernel/inc/MantidKernel/PhysicalConstants.h b/Framework/Kernel/inc/MantidKernel/PhysicalConstants.h
index 3a6416de3eb..bfe5ade356d 100644
--- a/Framework/Kernel/inc/MantidKernel/PhysicalConstants.h
+++ b/Framework/Kernel/inc/MantidKernel/PhysicalConstants.h
@@ -70,6 +70,10 @@ static constexpr double meV = 1.602176487e-22;
* <http://physics.nist.gov/cuu/Constants> on 02/04/2008. */
static constexpr double meVtoWavenumber = 8.06554465;
+/** 1 meV in frequency (GHz). Division of energy by Plank's constant. Taken from
+ * <http://physics.nist.gov/cuu/Constants> on 03/11/2017. */
+static constexpr double meVtoFrequency = 0.2417989262;
+
/** 1 meV in Kelvin. Taken from <http://physics.nist.gov/cuu/Constants> on
* 09/09/2011. */
static constexpr double meVtoKelvin = 11.604519;
diff --git a/Framework/Kernel/inc/MantidKernel/Unit.h b/Framework/Kernel/inc/MantidKernel/Unit.h
index 517fd3ea76b..83a5ba8af90 100644
--- a/Framework/Kernel/inc/MantidKernel/Unit.h
+++ b/Framework/Kernel/inc/MantidKernel/Unit.h
@@ -496,6 +496,22 @@ public:
DeltaE_inWavenumber();
};
+//=================================================================================================
+/// Energy transfer in units of frequency (GHz)
+class MANTID_KERNEL_DLL DeltaE_inFrequency : public DeltaE {
+public:
+ const std::string unitID() const override; ///< "DeltaE_inFrequency"
+ const std::string caption() const override { return "Energy transfer"; }
+ const UnitLabel label() const override;
+
+ void init() override;
+ Unit *clone() const override;
+ double conversionTOFMin() const override;
+ double conversionTOFMax() const override;
+ /// Constructor
+ DeltaE_inFrequency();
+};
+
//=================================================================================================
/// Momentum in Angstrom^-1
class MANTID_KERNEL_DLL Momentum : public Unit {
diff --git a/Framework/Kernel/inc/MantidKernel/UnitLabelTypes.h b/Framework/Kernel/inc/MantidKernel/UnitLabelTypes.h
index d10f30dc2f3..559127e49e7 100644
--- a/Framework/Kernel/inc/MantidKernel/UnitLabelTypes.h
+++ b/Framework/Kernel/inc/MantidKernel/UnitLabelTypes.h
@@ -50,6 +50,8 @@ public:
static const UnitLabel InverseAngstromSq;
/// MilliElectronVolts
static const UnitLabel MilliElectronVolts;
+ /// GHz
+ static const UnitLabel GHz;
/// Metre
static const UnitLabel Metre;
/// Nanometre
diff --git a/Framework/Kernel/src/Unit.cpp b/Framework/Kernel/src/Unit.cpp
index 751e941ae6a..e0ea85e3e39 100644
--- a/Framework/Kernel/src/Unit.cpp
+++ b/Framework/Kernel/src/Unit.cpp
@@ -714,6 +714,7 @@ DeltaE::DeltaE()
: Unit(), factorTo(DBL_MIN), factorFrom(DBL_MIN), t_other(DBL_MIN),
t_otherFrom(DBL_MIN), unitScaling(DBL_MIN) {
addConversion("DeltaE_inWavenumber", PhysicalConstants::meVtoWavenumber, 1.);
+ addConversion("DeltaE_inFrequency", PhysicalConstants::meVtoFrequency, 1.);
}
void DeltaE::init() {
@@ -857,6 +858,39 @@ double DeltaE_inWavenumber::conversionTOFMax() const {
return DeltaE::conversionTOFMax();
}
+// =====================================================================================================
+/* Energy Transfer in units of frequency
+ * =====================================================================================================
+ *
+ * This is identical to Energy Transfer in meV, with one division by Plank's constant, or multiplication
+ * by factor PhysicalConstants::meVtoFrequency
+ */
+DECLARE_UNIT(DeltaE_inFrequency)
+
+const UnitLabel DeltaE_inFrequency::label() const { return Symbol::GHz; }
+
+void DeltaE_inFrequency::init() {
+ DeltaE::init();
+ // Change the unit scaling factor
+ unitScaling = PhysicalConstants::meVtoFrequency;
+}
+
+Unit *DeltaE_inFrequency::clone() const {
+ return new DeltaE_inFrequency(*this);
+}
+
+DeltaE_inFrequency::DeltaE_inFrequency() : DeltaE() {
+ addConversion("DeltaE", 1.0/PhysicalConstants::meVtoFrequency, 1.);
+}
+
+double DeltaE_inFrequency::conversionTOFMin() const {
+ return DeltaE::conversionTOFMin();
+}
+
+double DeltaE_inFrequency::conversionTOFMax() const {
+ return DeltaE::conversionTOFMax();
+}
+
// =====================================================================================================
/* Momentum in Angstrom^-1. It is 2*Pi/wavelength
* =====================================================================================================
diff --git a/Framework/Kernel/src/UnitLabelTypes.cpp b/Framework/Kernel/src/UnitLabelTypes.cpp
index 37317c9ad31..ed063cdcd1f 100644
--- a/Framework/Kernel/src/UnitLabelTypes.cpp
+++ b/Framework/Kernel/src/UnitLabelTypes.cpp
@@ -21,6 +21,8 @@ const UnitLabel Symbol::InverseAngstromSq("Angstrom^-2", L"\u212b\u207b\u00b2",
"\\AA^{-2}");
/// MilliElectronVolts
const UnitLabel Symbol::MilliElectronVolts("meV");
+/// GHz
+ const UnitLabel Symbol::GHz("GHz");
/// Metre
const UnitLabel Symbol::Metre("m");
/// Nanometre
diff --git a/Framework/Kernel/test/UnitTest.h b/Framework/Kernel/test/UnitTest.h
index bb5070d8f73..bf5eaa49c57 100644
--- a/Framework/Kernel/test/UnitTest.h
+++ b/Framework/Kernel/test/UnitTest.h
@@ -229,6 +229,9 @@ public:
unit = DeltaE_inWavenumber().clone();
TS_ASSERT(dynamic_cast<DeltaE_inWavenumber *>(unit));
delete unit;
+ unit = DeltaE_inFrequency().clone();
+ TS_ASSERT(dynamic_cast<DeltaE_inFrequency *>(unit));
+ delete unit;
unit = Momentum().clone();
TS_ASSERT(dynamic_cast<Momentum *>(unit));
delete unit;
@@ -936,6 +939,103 @@ public:
sample[3], rezult[3], 10 * FLT_EPSILON);
}
+ //----------------------------------------------------------------------
+ // Energy transfer in frequency tests
+ //----------------------------------------------------------------------
+
+ void testDeltaEf_unitID() { TS_ASSERT_EQUALS(dEf.unitID(), "DeltaE_inFrequency") }
+
+ void testDeltaEf_caption() {
+ TS_ASSERT_EQUALS(dE.caption(), "Energy transfer")
+ }
+
+ void testDeltaEf_label() {
+ TS_ASSERT_EQUALS(dEf.label().ascii(), "GHz")
+ TS_ASSERT_EQUALS(dEf.label().utf8(), L"GHz")
+ }
+
+ void testDeltaEf_cast() {
+ Unit *u = NULL;
+ TS_ASSERT_THROWS_NOTHING(u = dynamic_cast<Unit *>(&dEf));
+ TS_ASSERT_EQUALS(u->unitID(), "DeltaE_inFrequency");
+ }
+
+ void testDeltaEf_toTOF() {
+ std::vector<double> x(1, 0.26597881882), y(1, 1.0); //1.1meV = h*0.26597881882Ghz
+ std::vector<double> yy = y;
+ TS_ASSERT_THROWS_NOTHING(dEf.toTOF(x, y, 1.5, 2.5, 0.0, 1, 4.0, 0.0))
+ TS_ASSERT_DELTA(x[0], 5071.066, 0.001)
+ TS_ASSERT(yy == y)
+
+ x[0] = 0.26597881882;
+ TS_ASSERT_THROWS_NOTHING(dEf.toTOF(x, y, 1.5, 2.5, 0.0, 2, 4.0, 0.0))
+ TS_ASSERT_DELTA(x[0], 4376.406, 0.001)
+ TS_ASSERT(yy == y)
+
+ // emode = 0
+ TS_ASSERT_THROWS(dEf.toTOF(x, y, 1.5, 2.5, 0.0, 0, 4.0, 0.0),
+ std::invalid_argument)
+ }
+
+ void testDeltaEf_fromTOF() {
+ std::vector<double> x(1, 2001.0), y(1, 1.0);
+ std::vector<double> yy = y;
+ TS_ASSERT_THROWS_NOTHING(dEf.fromTOF(x, y, 1.5, 2.5, 0.0, 1, 4.0, 0.0))
+ TS_ASSERT_DELTA(x[0], -95.4064, 0.0001)
+ TS_ASSERT(yy == y)
+
+ x[0] = 3001.0;
+ TS_ASSERT_THROWS_NOTHING(dEf.fromTOF(x, y, 1.5, 2.5, 0.0, 2, 4.0, 0.0))
+ TS_ASSERT_DELTA(x[0], 137.7866, 0.0001)
+ TS_ASSERT(yy == y)
+
+ // emode = 0
+ TS_ASSERT_THROWS(dEf.fromTOF(x, y, 1.5, 2.5, 0.0, 0, 4.0, 0.0),
+ std::invalid_argument)
+ }
+
+ void testDE_fRange() {
+ std::vector<double> sample, rezult;
+ // Direct
+ dEf.initialize(2001.0, 1.0, 1.5, 1, 10., 0.0);
+
+ std::string err_mess =
+ convert_units_check_range(dEf, sample, rezult, DBL_EPSILON);
+ TSM_ASSERT(" ERROR:" + err_mess, err_mess.size() == 0);
+
+ TSM_ASSERT_DELTA(
+ "Direct energy transfer limits Failed for conversion t_min: ",
+ sample[0], rezult[0], 10 * FLT_EPSILON);
+ TSM_ASSERT_DELTA(
+ "Direct energy transfer limits Failed for conversion t_max: ",
+ sample[1] / rezult[1], 1., 0.05);
+ TSM_ASSERT_DELTA(
+ "Direct energy transfer limits Failed for conversion e_min: ",
+ sample[2], rezult[2], 10 * FLT_EPSILON);
+ TSM_ASSERT_DELTA(
+ "Direct energy transfer limits Failed for conversion e_max: ",
+ sample[3], rezult[3], 10 * FLT_EPSILON);
+
+ // Indirect
+ dEf.initialize(2001.0, 1.0, 1.5, 2, 10., 0.0);
+
+ err_mess = convert_units_check_range(dEf, sample, rezult);
+ TSM_ASSERT(" ERROR:" + err_mess, err_mess.size() == 0);
+
+ TSM_ASSERT_DELTA(
+ "Indirect energy transfer limits Failed for conversion t_min: ",
+ sample[0], rezult[0], 10 * FLT_EPSILON);
+ TSM_ASSERT_DELTA(
+ "Indirect energy transfer limits Failed for conversion t_max: ",
+ sample[1] / rezult[1], 1., 0.05);
+ TSM_ASSERT_DELTA(
+ "Indirect energy transfer limits Failed for conversion e_min: ",
+ sample[2], rezult[2], 10 * FLT_EPSILON);
+ TSM_ASSERT_DELTA(
+ "Indirect energy transfer limits Failed for conversion e_max: ",
+ sample[3], rezult[3], 10 * FLT_EPSILON);
+ }
+
//----------------------------------------------------------------------
// Momentum tests
//----------------------------------------------------------------------
@@ -1235,6 +1335,7 @@ private:
Units::QSquared q2;
Units::DeltaE dE;
Units::DeltaE_inWavenumber dEk;
+ Units::DeltaE_inFrequency dEf;
Units::Momentum k_i;
Units::SpinEchoLength delta;
Units::SpinEchoTime tau;
diff --git a/Framework/MDAlgorithms/test/UnitsConversionHelperTest.h b/Framework/MDAlgorithms/test/UnitsConversionHelperTest.h
index 3c1ffacd82d..bff5d0da36a 100644
--- a/Framework/MDAlgorithms/test/UnitsConversionHelperTest.h
+++ b/Framework/MDAlgorithms/test/UnitsConversionHelperTest.h
@@ -4,6 +4,7 @@
#include "MantidAPI/FrameworkManager.h"
#include "MantidAPI/NumericAxis.h"
#include "MantidKernel/UnitFactory.h"
+#include "MantidKernel/PhysicalConstants.h"
#include "MantidMDAlgorithms/MDWSDescription.h"
#include "MantidMDAlgorithms/UnitsConversionHelper.h"
#include "MantidTestHelpers/WorkspaceCreationHelper.h"
@@ -89,6 +90,43 @@ public:
TS_ASSERT_EQUALS(-100000, range.first);
TS_ASSERT_EQUALS(0, range.second);
}
+
+ void testConvertFastFromInelasticWStoFrequency() {
+ UnitsConversionHelper Conv;
+ MDWSDescription WSD;
+
+ // ws description currently needs min/max to be set properly
+ std::vector<double> min(2, -10), max(2, 10);
+ WSD.setMinMax(min, max);
+
+ WSD.buildFromMatrixWS(ws2D, "|Q|", "Direct");
+ WSD.m_PreprDetTable = detLoc;
+
+ TS_ASSERT_THROWS_NOTHING(Conv.initialize(WSD, "DeltaE_inFrequency"));
+
+ const auto &X = ws2D->readX(0);
+ size_t n_bins = X.size() - 1;
+ for (size_t i = 0; i < n_bins; i++) {
+ TS_ASSERT_DELTA(X[i]*Mantid::PhysicalConstants::meVtoFrequency, Conv.convertUnits(X[i]), 1.e-4);
+ }
+
+ auto range = Conv.getConversionRange(0, 10);
+ TS_ASSERT_EQUALS(0, range.first);
+ TS_ASSERT_EQUALS(3, range.second);
+
+ range = Conv.getConversionRange(-10, 3);
+ TS_ASSERT_EQUALS(-10, range.first);
+ TS_ASSERT_EQUALS(3, range.second);
+
+ range = Conv.getConversionRange(-100000, 2);
+ TS_ASSERT_EQUALS(-100000, range.first);
+ TS_ASSERT_EQUALS(2, range.second);
+
+ range = Conv.getConversionRange(0, -100000);
+ TS_ASSERT_EQUALS(-100000, range.first);
+ TS_ASSERT_EQUALS(0, range.second);
+ }
+
void testConvertToTofInelasticWS() {
UnitsConversionHelper Conv;
MDWSDescription WSD;
diff --git a/Framework/PythonInterface/test/python/mantid/kernel/UnitFactoryTest.py b/Framework/PythonInterface/test/python/mantid/kernel/UnitFactoryTest.py
index 448cddd9b79..53d9b21d8bb 100644
--- a/Framework/PythonInterface/test/python/mantid/kernel/UnitFactoryTest.py
+++ b/Framework/PythonInterface/test/python/mantid/kernel/UnitFactoryTest.py
@@ -24,7 +24,8 @@ class UnitFactoryTest(unittest.TestCase):
# but allow for others to be added
core_units = ['Empty', 'Label', 'TOF', 'Wavelength','Energy',
'Energy_inWavenumber', 'dSpacing', 'MomentumTransfer',
- 'QSquared', 'DeltaE', 'DeltaE_inWavenumber', 'Momentum']
+ 'QSquared', 'DeltaE', 'DeltaE_inWavenumber',
+ 'DeltaE_inFrequency', 'Momentum']
self.assertTrue(len(core_units) <= len(known_units))
for unit in core_units:
--
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