From 60d8b749ecebe1a1bd802b5ecdb398bfdc79fac0 Mon Sep 17 00:00:00 2001
From: Owen Arnold <owen.arnold@stfc.ac.uk>
Date: Mon, 23 Jul 2012 14:43:41 +0100
Subject: [PATCH] refs #5633. Calculate Jacobian.
---
.../CurveFitting/src/ProductLinearExp.cpp | 25 ++++++--
.../CurveFitting/test/ProductLinearExpTest.h | 64 +++++++++----------
2 files changed, 51 insertions(+), 38 deletions(-)
diff --git a/Code/Mantid/Framework/CurveFitting/src/ProductLinearExp.cpp b/Code/Mantid/Framework/CurveFitting/src/ProductLinearExp.cpp
index ed24a38d849..db4f23da50c 100644
--- a/Code/Mantid/Framework/CurveFitting/src/ProductLinearExp.cpp
+++ b/Code/Mantid/Framework/CurveFitting/src/ProductLinearExp.cpp
@@ -34,15 +34,30 @@ namespace Mantid
void ProductLinearExp::functionDeriv1D(API::Jacobian* out, const double* xValues, const size_t nData)
{
- throw std::runtime_error("Not Implemented");
+ const double A0 = getParameter("A0");
+ const double A1 = getParameter("A1");
+ const double Height = getParameter("Height");
+ const double Lifetime = getParameter("Lifetime");
+
+ for (size_t i = 0; i < nData; i++)
+ {
+ double x = xValues[i];
+ double expComponent = Height*std::exp(-x/Lifetime);
+ double linearComponent = (A1 * x) + A0;
+
+ out->set(i, 0, A1 * x * expComponent );
+ out->set(i, 1, (x + A0) * expComponent);
+ out->set(i, 2, linearComponent * expComponent / Height);
+ out->set(i, 3, linearComponent * expComponent * x / (Lifetime * Lifetime));
+ }
}
void ProductLinearExp::function1D(double* out, const double* xValues, const size_t nData) const
{
- double A0 = getParameter("A0");
- double A1 = getParameter("A1");
- double Height = getParameter("Height");
- double Lifetime = getParameter("Lifetime");
+ const double A0 = getParameter("A0");
+ const double A1 = getParameter("A1");
+ const double Height = getParameter("Height");
+ const double Lifetime = getParameter("Lifetime");
for(size_t i = 0; i < nData; ++i)
{
diff --git a/Code/Mantid/Framework/CurveFitting/test/ProductLinearExpTest.h b/Code/Mantid/Framework/CurveFitting/test/ProductLinearExpTest.h
index b8e6a0c3199..98e5e602977 100644
--- a/Code/Mantid/Framework/CurveFitting/test/ProductLinearExpTest.h
+++ b/Code/Mantid/Framework/CurveFitting/test/ProductLinearExpTest.h
@@ -7,13 +7,12 @@
#include "MantidCurveFitting/ExpDecay.h"
#include "MantidCurveFitting/LinearBackground.h"
#include "MantidCurveFitting/ProductFunction.h"
-#include "MantidAPI/Jacobian.h"
+#include "MantidCurveFitting/Jacobian.h"
#include "MantidAPI/FunctionDomain1D.h"
#include "MantidAPI/FunctionValues.h"
#include <algorithm>
#include <boost/shared_ptr.hpp>
#include <boost/make_shared.hpp>
-#include <gmock/gmock.h>
using namespace Mantid::CurveFitting;
using namespace Mantid::API;
@@ -21,17 +20,6 @@ using namespace Mantid::API;
class ProductLinearExpTest : public CxxTest::TestSuite
{
private:
-
- /// Mock helper type.
- class MockJacobian : public Mantid::API::Jacobian
- {
- public:
- MOCK_METHOD3(set, void(size_t, size_t, double));
- MOCK_METHOD2(get, double(size_t, size_t));
- ~MockJacobian()
- {
- }
- };
/// Helper type to generate number for a std::generate call.
class LinearIncrementingAssignment
@@ -84,13 +72,19 @@ private:
const size_t nResults = 10;
typedef std::vector<double> VecDouble;
VecDouble xValues(nResults);
- std::generate(xValues.begin(), xValues.end(), LinearIncrementingAssignment(0, 0.1));
+ std::generate(xValues.begin(), xValues.end(), LinearIncrementingAssignment(0, 0.0001));
FunctionDomain1DVector domain(xValues);
- FunctionValues valuesLinear(domain);
+ FunctionValues valuesBenchmark(domain);
FunctionValues valuesLinExpDecay(domain);
- benchmark.function(domain,valuesLinear);
+ Mantid::CurveFitting::Jacobian jacobianNumerical(nResults, 4);
+ Mantid::CurveFitting::Jacobian jacobianLinExpDecay(nResults, 4);
+ // Peform function evaluations.
+ benchmark.function(domain, valuesBenchmark);
func.function(domain, valuesLinExpDecay);
+ // Perform function derivative evaluations.
+ func.functionDeriv(domain, jacobianLinExpDecay);
+ func.calNumericalDeriv(domain, jacobianNumerical);
for(size_t i = 0; i < nResults; ++i)
{
@@ -99,8 +93,12 @@ private:
double expected = ((A1 * x) + A0)* Height * std::exp(-x/Lifetime);
TS_ASSERT_DELTA(expected, valuesLinExpDecay[i], 0.0001);
- // As a complete check, verify that the output is also the same for the Linear algorithm.
- TS_ASSERT_DELTA(valuesLinear[i], valuesLinExpDecay[i], 0.0001);
+ // Verify that the output is also the same for the Linear algorithm.
+ TS_ASSERT_DELTA(valuesBenchmark[i], valuesLinExpDecay[i], 0.0001);
+
+ // Verify that the derivates calculated are also the same.
+ TS_ASSERT_DELTA(jacobianLinExpDecay.get(i, 2), jacobianNumerical.get(i, 2), 0.1); // w.r.t Height
+ TS_ASSERT_DELTA(jacobianLinExpDecay.get(i, 3), jacobianNumerical.get(i, 3), 0.1); // w.r.t Lifetime
}
}
@@ -181,25 +179,27 @@ public:
}
}
- void test_calculate_derivative_throws()
+ void test_calculate_derivative_throws_nothing()
{
- // NOT implemented. Characterise with test.
- ProductLinearExp func;
-
- FunctionDomain1DVector domain(0);
+ const size_t nResults = 10;
+ typedef std::vector<double> VecDouble;
+ VecDouble xValues(nResults);
+ std::generate(xValues.begin(), xValues.end(), LinearIncrementingAssignment(0, 0.1));
+ FunctionDomain1DVector domain(xValues);
- MockJacobian jacobian;
+ Mantid::CurveFitting::Jacobian jacobian(nResults, 4);
- TS_ASSERT_THROWS(func.functionDeriv(domain, jacobian), std::runtime_error);
+ ProductLinearExp func;
+ TS_ASSERT_THROWS_NOTHING(func.functionDeriv(domain, jacobian));
}
void test_with_low_contribution_from_expdecay()
{
// Setup the test to for low contribution from exponential component.
- const double A0 = 2;
- const double A1 = 1;
+ const double A0 = 0.2;
+ const double A1 = 0.1;
const double Height = 1;
- const double Lifetime = 1000000;
+ const double Lifetime = 100;
do_test_function_calculation(A0, A1, Height, Lifetime);
}
@@ -207,16 +207,14 @@ public:
void test_with_high_contribution_from_expdecay()
{
// Setup the test to for high contribution from exponential component.
- const double A0 = 2;
- const double A1 = 1;
+ const double A0 = 0.2;;
+ const double A1 = 0.1;
const double Height = 1;
- const double Lifetime = 0.000001;
+ const double Lifetime = 0.01;
do_test_function_calculation(A0, A1, Height, Lifetime);
}
-
-
};
--
GitLab