From ade8249fa6e9d782cc863c2c01bde441275986c4 Mon Sep 17 00:00:00 2001
From: Vickie Lynch <lynchve@ornl.gov>
Date: Tue, 27 Feb 2018 17:17:15 -0500
Subject: [PATCH] Refs #21752 expose azimuthal angle and bank to python
---
Framework/DataObjects/inc/MantidDataObjects/Peak.h | 13 +++++++------
Framework/DataObjects/src/Peak.cpp | 9 +++++++++
Framework/DataObjects/src/PeakColumn.cpp | 4 +++-
.../Geometry/inc/MantidGeometry/Crystal/IPeak.h | 1 +
.../mantid/api/src/Exports/IPeak.cpp | 4 ++++
5 files changed, 24 insertions(+), 7 deletions(-)
diff --git a/Framework/DataObjects/inc/MantidDataObjects/Peak.h b/Framework/DataObjects/inc/MantidDataObjects/Peak.h
index 633cc3927b0..c489bac4a55 100644
--- a/Framework/DataObjects/inc/MantidDataObjects/Peak.h
+++ b/Framework/DataObjects/inc/MantidDataObjects/Peak.h
@@ -111,16 +111,17 @@ public:
Mantid::Kernel::V3D getDetectorPosition() const override;
Mantid::Kernel::V3D getDetectorPositionNoCheck() const override;
- void setQSampleFrame(
- const Mantid::Kernel::V3D &QSampleFrame,
- boost::optional<double> detectorDistance = boost::none) override;
- void
- setQLabFrame(const Mantid::Kernel::V3D &QLabFrame,
- boost::optional<double> detectorDistance = boost::none) override;
+ void setQSampleFrame(const Mantid::Kernel::V3D &QSampleFrame,
+ boost::optional<double> detectorDistance =
+ boost::none) override;
+ void setQLabFrame(const Mantid::Kernel::V3D &QLabFrame,
+ boost::optional<double> detectorDistance =
+ boost::none) override;
void setWavelength(double wavelength) override;
double getWavelength() const override;
double getScattering() const override;
+ double getAzimuthal() const override;
double getDSpacing() const override;
double getTOF() const override;
diff --git a/Framework/DataObjects/src/Peak.cpp b/Framework/DataObjects/src/Peak.cpp
index c73d1b0ae32..3ea1d8f41fb 100644
--- a/Framework/DataObjects/src/Peak.cpp
+++ b/Framework/DataObjects/src/Peak.cpp
@@ -423,6 +423,15 @@ double Peak::getScattering() const {
return detDir.angle(beamDir);
}
+// -------------------------------------------------------------------------------------
+/** Calculate the azimuthal angle of the peak */
+double Peak::getAzimuthal() const {
+ // The detector is at 2 theta scattering angle
+ V3D detDir = detPos - samplePos;
+
+ return atan2(detDir.Y(), detDir.X());
+}
+
// -------------------------------------------------------------------------------------
/** Calculate the d-spacing of the peak, in 1/Angstroms */
double Peak::getDSpacing() const {
diff --git a/Framework/DataObjects/src/PeakColumn.cpp b/Framework/DataObjects/src/PeakColumn.cpp
index b80c9a8bc5a..5647f46c596 100644
--- a/Framework/DataObjects/src/PeakColumn.cpp
+++ b/Framework/DataObjects/src/PeakColumn.cpp
@@ -194,7 +194,8 @@ void PeakColumn::read(const size_t index, std::istringstream &in) {
double val;
try {
in >> val;
- } catch (std::exception &e) {
+ }
+ catch (std::exception &e) {
g_log.error() << "Could not convert input to a number. " << e.what()
<< '\n';
return;
@@ -293,6 +294,7 @@ const void *PeakColumn::void_pointer(size_t index) const {
&value); // Given a pointer it will return a pointer
} else if (m_name == "RunNumber") {
value = peak.getRunNumber();
+ return boost::get<int>(&value);
} else if (m_name == "PeakNumber") {
value = peak.getPeakNumber();
return boost::get<int>(&value);
diff --git a/Framework/Geometry/inc/MantidGeometry/Crystal/IPeak.h b/Framework/Geometry/inc/MantidGeometry/Crystal/IPeak.h
index edee22eb260..190b05404ef 100644
--- a/Framework/Geometry/inc/MantidGeometry/Crystal/IPeak.h
+++ b/Framework/Geometry/inc/MantidGeometry/Crystal/IPeak.h
@@ -58,6 +58,7 @@ public:
virtual void setWavelength(double wavelength) = 0;
virtual double getWavelength() const = 0;
virtual double getScattering() const = 0;
+ virtual double getAzimuthal() const = 0;
virtual double getDSpacing() const = 0;
virtual double getTOF() const = 0;
diff --git a/Framework/PythonInterface/mantid/api/src/Exports/IPeak.cpp b/Framework/PythonInterface/mantid/api/src/Exports/IPeak.cpp
index 5d6af3801e8..4f6db0c39c6 100644
--- a/Framework/PythonInterface/mantid/api/src/Exports/IPeak.cpp
+++ b/Framework/PythonInterface/mantid/api/src/Exports/IPeak.cpp
@@ -63,6 +63,8 @@ void export_IPeak() {
"Return the run number this peak was measured at")
.def("getPeakNumber", &IPeak::getPeakNumber, arg("self"),
"Return the peak number for this peak")
+ .def("getBankName", &IPeak::getBankName, arg("self"),
+ "Return the bank name for this peak")
.def("setRunNumber", &IPeak::setRunNumber,
(arg("self"), arg("run_number")),
"Set the run number that measured this peak")
@@ -127,6 +129,8 @@ void export_IPeak() {
"Return the incident wavelength")
.def("getScattering", &IPeak::getScattering, arg("self"),
"Calculate the scattering angle of the peak")
+ .def("getAzimuthal", &IPeak::getAzimuthal, arg("self"),
+ "Calculate the azimuthal angle of the peak")
.def("getDSpacing", &IPeak::getDSpacing, arg("self"),
"Calculate the d-spacing of the peak, in 1/Angstroms")
.def("getTOF", &IPeak::getTOF, arg("self"),
--
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