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Refs #4394 Moved ties to the constructor
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-Removed init( ) and moved ties to the constructor
-Wrote part of testDiffSphere
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@jmborr
jmborr committed Mar 15, 2012
1 parent 8ba2794 commit 536dd2d
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Showing 2 changed files with 100 additions and 45 deletions.
5 changes: 2 additions & 3 deletions Code/Mantid/Framework/CurveFitting/src/DiffSphere.cpp
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Expand Up @@ -196,12 +196,11 @@ void InelasticDiffSphere::functionDerivMW(API::Jacobian* out, const double* xVal
calNumericalDeriv(out, xValues, nData);
}

DiffSphere::DiffSphere() {
DiffSphere::DiffSphere(){
m_elastic = dynamic_cast<ElasticDiffSphere*>(API::FunctionFactory::Instance().createFunction("ElasticDiffSphere"));
addFunction( m_elastic );
m_inelastic = dynamic_cast<InelasticDiffSphere*>(API::FunctionFactory::Instance().createFunction("InelasticDiffSphere"));
addFunction( m_inelastic );

//Set the ties between Elastic and Inelastic parameters
API::ParameterTie* tie_H=new API::ParameterTie(this,"f0.Height");
tie_H->set("f0.Height=f1.Intensity");
Expand All @@ -212,7 +211,7 @@ DiffSphere::DiffSphere() {
API::ParameterTie* tie_Q=new API::ParameterTie(this,"f0.Q");
tie_Q->set("f0.Q=f1.Q");
addTie(tie_Q);

applyTies();
}

} // namespace CurveFitting
Expand Down
140 changes: 98 additions & 42 deletions Code/Mantid/Framework/CurveFitting/test/DiffSphereTest.h
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Expand Up @@ -87,7 +87,7 @@ class DiffSphereTest_Gauss: public IPeakFunction
}

};

DECLARE_FUNCTION(DiffSphereTest_Gauss); //register DiffSphereTest_Gauss in the DynamicFactory


class DiffSphereTest : public CxxTest::TestSuite
Expand Down Expand Up @@ -134,14 +134,49 @@ class DiffSphereTest : public CxxTest::TestSuite
}
} // end of void getMockData

void testAgainstMockData()
//convolve a Gaussian resolution function with a delta-Dirac of type ElasticDiffSphere
void testElasticDiffSphere()
{
Convolution conv;
//set the resolution function
double h = 3.0; // height
double a = 1.3; // 1/(2*sigma^2)
DiffSphereTest_Gauss* res = new DiffSphereTest_Gauss();
res->setParameter("c",0);
res->setParameter("h",h);
res->setParameter("s",a);
conv.addFunction(res);

//set the "structure factor"
double H=1.5, R=2.6, Q=0.7;
ElasticDiffSphere* eds = new ElasticDiffSphere();
eds->setParameter("Height",H);
eds->setParameter("Radius",R);
eds->setParameter("Q",Q);
conv.addFunction(eds);

//set up some frequency values centered around zero
const int N = 117;
double w[N],out[N],w0,dw = 0.13;
w0=-dw*int(N/2);
for(int i=0;i<N;i++) w[i] = w0 + i*dw;

//convolve. The result must be the resolution multiplied by factor H*hf);
conv.functionMW(out,w,N);
double hpf = pow(3*boost::math::sph_bessel(1,Q*R)/(Q*R),2); // height pre-factor
for(int i=0;i<N;i++){
TS_ASSERT_DELTA(out[i],H*hpf*h*exp(-w[i]*w[i]*a),1e-10);
}
}// end of testElasticDiffSphere

void testInelasticDiffSphere()
{
Fit alg2;
TS_ASSERT_THROWS_NOTHING(alg2.initialize());
TS_ASSERT( alg2.isInitialized() );

// create mock data to test against
std::string wsName = "DiffSphereMockData";
std::string wsName = "InelasticDiffSphereMockData";
int histogramNumber = 1;
int timechannels = 200;

Expand Down Expand Up @@ -190,45 +225,7 @@ class DiffSphereTest : public CxxTest::TestSuite
TS_ASSERT_DELTA( out->getParameter("Q"), 0.7 ,0.001);
AnalysisDataService::Instance().remove(wsName);

}// end of void testAgainstMockData


//convolve a Gaussian resolution function with a delta-Dirac of type ElasticDiffSphere
void testElasticDiffSphere()
{
Convolution conv;
//set the resolution function
double h = 3.0; // height
double a = 1.3; // 1/(2*sigma^2)

DiffSphereTest_Gauss* res = new DiffSphereTest_Gauss();
res->setParameter("c",0);
res->setParameter("h",h);
res->setParameter("s",a);
conv.addFunction(res);

//set the "structure factor"
double H=1.5, R=2.6, Q=0.7;
ElasticDiffSphere* eds = new ElasticDiffSphere();
eds->setParameter("Height",H);
eds->setParameter("Radius",R);
eds->setParameter("Q",Q);
conv.addFunction(eds);

//set up some frequency values centered around zero
const int N = 117;
double w[N],out[N],w0,dw = 0.13;
w0=-dw*int(N/2);
for(int i=0;i<N;i++) w[i] = w0 + i*dw;

//convolve. The result must be the resolution multiplied by factor H*hf);
conv.functionMW(out,w,N);
double hpf = pow(3*boost::math::sph_bessel(1,Q*R)/(Q*R),2); // height pre-factor
for(int i=0;i<N;i++){
TS_ASSERT_DELTA(out[i],H*hpf*h*exp(-w[i]*w[i]*a),1e-10);
}
}// end of testElasticDiffSphere

}// end of void testInelastic

//assert the ties between the elastic and inelastic contributions
void testDiffSphereTies()
Expand All @@ -254,6 +251,65 @@ class DiffSphereTest : public CxxTest::TestSuite
TS_ASSERT_EQUALS(eds->getParameter("Radius"),R);
}


//generate first data from convolution of a Gaussian and a DiffSphere function.
//Then reset the DiffSphere parameters and do the fit to recover the original values
void testDiffSphere(){
Convolution conv;

//set the resolution function
double h = 3.0; // height
double a = 1.3; // 1/(2*sigma^2)
DiffSphereTest_Gauss* res = new DiffSphereTest_Gauss();
res->setParameter("c",0);
res->setParameter("h",h);
res->setParameter("s",a);
conv.addFunction(res);

//set the structure factor
double I=2.9, Q=0.7, R=2.3, D=0.45;
DiffSphere* ds = new DiffSphere();
ds->setParameter("f1.Intensity",I);
ds->setParameter("f1.Q",Q);
ds->setParameter("f1.Radius",R);
ds->setParameter("f1.Diffusion",D);
ds->applyTies(); //update the ties between elastic and inelastic parts
conv.addFunction(ds);

//set up some frequency values centered around zero
const int N = 117;
double w[N],in[N],w0,dw = 0.13;
w0=-dw*int(N/2);
for(int i=0;i<N;i++) w[i] = w0 + i*dw;

//obtain the set of values from the convolution and store in array 'in'
conv.functionMW(in,w,N);

//Initialize to some other values.
ds->setParameter("f1.Intensity",1.1);
ds->setParameter("f1.Q",1.1);
ds->setParameter("f1.Radius",1.1);
ds->setParameter("f1.Diffusion",1.1);
ds->applyTies(); //update the ties between elastic and inelastic parts

//Set up the workspace
std::string wsName = "ConvGaussDiffSphere";
int histogramNumber = 1;
int timechannels = N;
Workspace_sptr ws = WorkspaceFactory::Instance().create("Workspace2D",histogramNumber,timechannels,timechannels);
Workspace2D_sptr ws2D = boost::dynamic_pointer_cast<Workspace2D>(ws);
Mantid::MantidVec& x = ws2D->dataX(0); // x-values (frequencies)
Mantid::MantidVec& y = ws2D->dataY(0); // y-values (structure factor)
Mantid::MantidVec& e = ws2D->dataE(0); // error values of the structure factor
const double cc=0.1;
for(int i=0; i<N; i++){
x[i] = w[i];
y[i] = in[i];
e[i] = cc*in[i];
}
TS_ASSERT_THROWS_NOTHING(AnalysisDataService::Instance().addOrReplace(wsName, ws2D)); //put workspace in the data service
} // end of testDiffSphere

};

#endif /*DIFFSPHERETEST_H_*/

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