From 492aff6d156bc1f4a38c8bffef85609c2996ad29 Mon Sep 17 00:00:00 2001
From: Michael Wedel <michael.wedel@psi.ch>
Date: Wed, 11 Mar 2015 16:54:27 +0100
Subject: [PATCH] Refs #11043. Correcting parameter behavior, adding peaks.
---
.../inc/MantidCurveFitting/PawleyFunction.h | 22 +++++-
.../CurveFitting/src/PawleyFunction.cpp | 78 ++++++++++++++++---
.../CurveFitting/test/PawleyFunctionTest.h | 36 +++++++--
3 files changed, 118 insertions(+), 18 deletions(-)
diff --git a/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/PawleyFunction.h b/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/PawleyFunction.h
index 948dd31ac10..f7b795c8209 100644
--- a/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/PawleyFunction.h
+++ b/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/PawleyFunction.h
@@ -5,6 +5,7 @@
#include "MantidAPI/CompositeFunction.h"
#include "MantidAPI/FunctionParameterDecorator.h"
#include "MantidAPI/IFunction1D.h"
+#include "MantidAPI/IPeakFunction.h"
#include "MantidAPI/ParamFunction.h"
#include "MantidGeometry/Crystal/PointGroup.h"
@@ -26,6 +27,14 @@ public:
Geometry::PointGroup::CrystalSystem getCrystalSystem() const;
Geometry::UnitCell getUnitCellFromParameters() const;
+ std::string getProfileFunctionName() const {
+ return getAttribute("ProfileFunction").asString();
+ }
+
+ std::string getProfileFunctionCenterParameterName() const {
+ return m_profileFunctionCenterParameterName;
+ }
+
void function(const API::FunctionDomain &domain,
API::FunctionValues &values) const;
void functionDeriv(const API::FunctionDomain &domain,
@@ -34,12 +43,16 @@ public:
protected:
void init();
+ void setProfileFunction(const std::string &profileFunction);
void setCrystalSystem(const std::string &crystalSystem);
void createCrystalSystemParameters(
Geometry::PointGroup::CrystalSystem crystalSystem);
+ void setCenterParameterNameFromFunction(
+ const API::IPeakFunction_sptr &profileFunction);
Geometry::PointGroup::CrystalSystem m_crystalSystem;
+ std::string m_profileFunctionCenterParameterName;
};
typedef boost::shared_ptr<PawleyParameterFunction> PawleyParameterFunction_sptr;
@@ -82,6 +95,7 @@ typedef boost::shared_ptr<PawleyParameterFunction> PawleyParameterFunction_sptr;
class PawleyFunction : public API::IFunction1D,
public API::FunctionParameterDecorator {
public:
+ PawleyFunction();
virtual ~PawleyFunction() {}
std::string name() const { return "PawleyFunction"; }
@@ -94,10 +108,12 @@ public:
const size_t nData);
void functionDeriv(const API::FunctionDomain &domain,
API::Jacobian &jacobian) {
- calNumericalDeriv(domain, jacobian);
+ calNumericalDeriv(domain, jacobian);
}
- void addPeak();
+ void addPeak(const Kernel::V3D &hkl, double centre, double fwhm,
+ double height);
+ API::IPeakFunction_sptr getPeak(size_t i) const;
protected:
void init();
@@ -106,6 +122,8 @@ protected:
API::CompositeFunction_sptr m_compositeFunction;
PawleyParameterFunction_sptr m_pawleyParameterFunction;
API::CompositeFunction_sptr m_peakProfileComposite;
+
+ std::vector<Kernel::V3D> m_hkls;
};
} // namespace CurveFitting
} // namespace Mantid
diff --git a/Code/Mantid/Framework/CurveFitting/src/PawleyFunction.cpp b/Code/Mantid/Framework/CurveFitting/src/PawleyFunction.cpp
index d729affefce..6fbed58fa98 100644
--- a/Code/Mantid/Framework/CurveFitting/src/PawleyFunction.cpp
+++ b/Code/Mantid/Framework/CurveFitting/src/PawleyFunction.cpp
@@ -14,12 +14,15 @@ using namespace API;
using namespace Geometry;
PawleyParameterFunction::PawleyParameterFunction()
- : ParamFunction(), m_crystalSystem(PointGroup::Triclinic) {}
+ : ParamFunction(), m_crystalSystem(PointGroup::Triclinic),
+ m_profileFunctionCenterParameterName() {}
void PawleyParameterFunction::setAttribute(const std::string &attName,
const Attribute &attValue) {
if (attName == "CrystalSystem") {
setCrystalSystem(attValue.asString());
+ } else if (attName == "ProfileFunction") {
+ setProfileFunction(attValue.asString());
}
ParamFunction::setAttribute(attName, attValue);
@@ -81,15 +84,21 @@ void PawleyParameterFunction::init() {
declareAttribute("CrystalSystem", IFunction::Attribute("Triclinic"));
declareAttribute("ProfileFunction", IFunction::Attribute("Gaussian"));
- declareParameter("a", 1.0);
- declareParameter("b", 1.0);
- declareParameter("c", 1.0);
+ setCrystalSystem("Triclinic");
+ setProfileFunction("Gaussian");
+}
- declareParameter("Alpha", 90.0);
- declareParameter("Beta", 90.0);
- declareParameter("Gamma", 90.0);
+void PawleyParameterFunction::setProfileFunction(
+ const std::string &profileFunction) {
+ IPeakFunction_sptr peakFunction = boost::dynamic_pointer_cast<IPeakFunction>(
+ FunctionFactory::Instance().createFunction(profileFunction));
- declareParameter("ZeroShift", 0.0);
+ if (!peakFunction) {
+ throw std::invalid_argument("PawleyFunction can only use IPeakFunctions to "
+ "calculate peak profiles.");
+ }
+
+ setCenterParameterNameFromFunction(peakFunction);
}
void
@@ -166,6 +175,19 @@ void PawleyParameterFunction::createCrystalSystemParameters(
declareParameter("ZeroShift", 0.0);
}
+void PawleyParameterFunction::setCenterParameterNameFromFunction(
+ const IPeakFunction_sptr &profileFunction) {
+ m_profileFunctionCenterParameterName.clear();
+ if (profileFunction) {
+ m_profileFunctionCenterParameterName =
+ profileFunction->getCentreParameterName();
+ }
+}
+
+PawleyFunction::PawleyFunction()
+ : FunctionParameterDecorator(), m_compositeFunction(),
+ m_pawleyParameterFunction(), m_peakProfileComposite(), m_hkls() {}
+
void PawleyFunction::setCrystalSystem(const std::string &crystalSystem) {
m_pawleyParameterFunction->setAttributeValue("CrystalSystem", crystalSystem);
m_compositeFunction->checkFunction();
@@ -174,6 +196,23 @@ void PawleyFunction::setCrystalSystem(const std::string &crystalSystem) {
void PawleyFunction::setProfileFunction(const std::string &profileFunction) {
m_pawleyParameterFunction->setAttributeValue("ProfileFunction",
profileFunction);
+
+ // At this point PawleyParameterFunction guarantees that it's an IPeakFunction
+ for (size_t i = 0; i < m_peakProfileComposite->nFunctions(); ++i) {
+ IPeakFunction_sptr oldFunction = boost::dynamic_pointer_cast<IPeakFunction>(
+ m_peakProfileComposite->getFunction(i));
+
+ IPeakFunction_sptr newFunction = boost::dynamic_pointer_cast<IPeakFunction>(
+ FunctionFactory::Instance().createFunction(
+ m_pawleyParameterFunction->getProfileFunctionName()));
+
+ newFunction->setCentre(oldFunction->centre());
+ newFunction->setFwhm(oldFunction->fwhm());
+ newFunction->setHeight(oldFunction->height());
+
+ m_peakProfileComposite->replaceFunction(i, newFunction);
+ }
+
m_compositeFunction->checkFunction();
}
@@ -191,9 +230,26 @@ void PawleyFunction::functionDeriv1D(API::Jacobian *out, const double *xValues,
UNUSED_ARG(nData);
}
-void PawleyFunction::addPeak() {
- m_peakProfileComposite->addFunction(
- FunctionFactory::Instance().createFunction("Gaussian"));
+void PawleyFunction::addPeak(const Kernel::V3D &hkl, double centre, double fwhm,
+ double height) {
+ m_hkls.push_back(hkl);
+
+ IPeakFunction_sptr peak = boost::dynamic_pointer_cast<IPeakFunction>(
+ FunctionFactory::Instance().createFunction(
+ m_pawleyParameterFunction->getProfileFunctionName()));
+
+ peak->setCentre(centre);
+ peak->setFwhm(fwhm);
+ peak->setHeight(height);
+
+ m_peakProfileComposite->addFunction(peak);
+
+ m_compositeFunction->checkFunction();
+}
+
+IPeakFunction_sptr PawleyFunction::getPeak(size_t i) const {
+ return boost::dynamic_pointer_cast<IPeakFunction>(
+ m_peakProfileComposite->getFunction(i));
}
void PawleyFunction::init() {
diff --git a/Code/Mantid/Framework/CurveFitting/test/PawleyFunctionTest.h b/Code/Mantid/Framework/CurveFitting/test/PawleyFunctionTest.h
index 0086d7a9c69..7942404e49e 100644
--- a/Code/Mantid/Framework/CurveFitting/test/PawleyFunctionTest.h
+++ b/Code/Mantid/Framework/CurveFitting/test/PawleyFunctionTest.h
@@ -263,14 +263,40 @@ public:
}
void testPawleyFunctionSetCrystalSystem() {
- PawleyFunction fn;
- fn.initialize();
+ PawleyFunction fn;
+ fn.initialize();
+
+ TS_ASSERT_EQUALS(fn.nParams(), 7);
+
+ fn.setCrystalSystem("Cubic");
+
+ TS_ASSERT_EQUALS(fn.nParams(), 2);
+ }
+
+ void testPawleyFunctionAddPeak() {
+ PawleyFunction fn;
+ fn.initialize();
+
+ TS_ASSERT_EQUALS(fn.nParams(), 7);
+
+ fn.addPeak(V3D(), 2.0, 3.0, 4.0);
+
+ TS_ASSERT_EQUALS(fn.nParams(), 10);
+ }
+
+ void testPawleyFunctionSetProfileFunction() {
+ PawleyFunction fn;
+ fn.initialize();
+
+ TS_ASSERT_EQUALS(fn.nParams(), 7);
+
+ fn.addPeak(V3D(), 2.0, 3.0, 4.0);
- TS_ASSERT_EQUALS(fn.nParams(), 7);
+ TS_ASSERT_EQUALS(fn.nParams(), 10);
- fn.setCrystalSystem("Cubic");
+ fn.setProfileFunction("PseudoVoigt");
- TS_ASSERT_EQUALS(fn.nParams(), 2);
+ TS_ASSERT_EQUALS(fn.nParams(), 11);
}
private:
--
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