@@ -45,6 +45,37 @@ using namespace Mantid::Geometry;
typedef Mantid::DataObjects::Workspace2D_sptr WS_type;
typedef Mantid::DataObjects::TableWorkspace_sptr TWS_type;
//
//
// Class TestCobaltSpinWaveDSHO to get access to functionMD
//
namespace Mantid
{
namespace MDAlgorithms
{
class DLLExport TestCobaltSpinWaveDSHO : public CobaltSpinWaveDSHO
{
public:
TestCobaltSpinWaveDSHO () : CobaltSpinWaveDSHO()
{
};
// / Destructor
virtual ~TestCobaltSpinWaveDSHO () {}
// / overwrite IFunction base class methods
std::string name ()const {return " TestCobaltSpinWaveDSHO"
double wrap_functionMD (const Mantid::API::IMDIterator& r) const
{ return (functionMD (r)); };
};
DECLARE_FUNCTION (TestCobaltSpinWaveDSHO)
}
}
class CobaltSWDTest : public CxxTest ::TestSuite
{
private:
@@ -172,162 +203,144 @@ class CobaltSWDTest : public CxxTest::TestSuite
it->next ();
TS_ASSERT_EQUALS ( it3->getNumEvents () ,1 );
TS_ASSERT_THROWS_NOTHING ( AnalysisDataService::Instance ().add (testWrkspc3, outnew3) );
}
void testWithFit ()
void testFunction ()
{
// test Fit - note that fit is to cell data but that MDCell
// returns the sum of point contributions, not average.
// As the number of points in a cell varies 1 to 4 this must be taken into
// account if comparing the fit to the cell data.
Fit alg1;
TS_ASSERT_THROWS_NOTHING (alg1.initialize ());
TS_ASSERT ( alg1.isInitialized () );
// name of workspace to test against
std::string wsName = testWrkspc;
// RunParam for demo example
rParam2 = boost::shared_ptr<RunParam> (new RunParam (
45 ., 45 ., 5 ., 42 .,
0.5 , 10 ., 7.19 , 1.82 ,
66.67 , 66.67 , 13.55314 , 50 .,
0 ., 0 ., 0 ., 26.7 ,
1 , 2.28 , 49 ., 1300 .,
150 ., 0 ., 3.87 , 3.87 ,
3.87 , 90 ., 90 ., 90 .,
0 ., 0 ., 1 ., // u,v to Mantid z beam coords
1 ., 0 ., 0 ., //
0 ., 0 ., 0 ., 0 .,
1 ., 0 ., 1 ., // x,y to mantid z beam coords
1 ., 0 ., -0 ., //
10 ., 14 ., 18 ., 1 ,
10 ., 0.5
));
// set up fitting function
CobaltSpinWaveDSHO* fn = new CobaltSpinWaveDSHO ();
API::IFunction_sptr fun (fn);
fn->initialize ();
fn->setRunDataInfo (rParam2);
// alg1.setPropertyValue("Function",fn->asString());
// Set which spectrum to fit against and initial starting values
alg1.setProperty (" Function"
alg1.setPropertyValue (" InputWorkspace"
// execute fit
// TS_ASSERT_THROWS_NOTHING(
// TS_ASSERT( alg1.execute() )
// )
// TS_ASSERT( alg1.isExecuted() );
/*
std::string algStat;
algStat = alg1.getPropertyValue("OutputStatus");
TS_ASSERT( algStat.compare("success")==0 );
// test the output from fit is as expected - since 3 variables and 3 data points expect 0 Chi2
double chisq = alg1.getProperty("OutputChi2overDoF");
TS_ASSERT_DELTA( chisq, 0.0, 0.001 );
IFunction_sptr out = FunctionFactory::Instance().createInitialized(alg1.getPropertyValue("Function"));
TS_ASSERT_DELTA( out->getParameter("Constant"), 1.00 ,0.001);
TS_ASSERT_DELTA( out->getParameter("Linear"), 0.00 ,0.001);
TS_ASSERT_DELTA( out->getParameter("Quadratic"), 0.00 ,0.001);
// test with 2nd workspace that has a signal quadratic in energy
Fit alg2;
TS_ASSERT_THROWS_NOTHING(alg2.initialize());
TS_ASSERT( alg2.isInitialized() );
// Set which spectrum to fit against and initial starting values
alg2.setPropertyValue("Function",fn->asString());
alg2.setPropertyValue("InputWorkspace", testWrkspc2);
alg2.setPropertyValue("Output","out2");
// execute fit
TS_ASSERT_THROWS_NOTHING(
TS_ASSERT( alg2.execute() )
)
TS_ASSERT( alg2.isExecuted() );
algStat = alg2.getPropertyValue("OutputStatus");
TS_ASSERT( algStat.compare("success")==0 );
// test the output from fit is as expected - since 3 variables and 3 data points expect 0 Chi2
chisq = alg2.getProperty("OutputChi2overDoF");
TS_ASSERT_DELTA( chisq, 0.0, 0.001 );
// there is no such workspace for Fit as far as I can tell
//WS_type outWS = getWS("out3_Workspace");
TWS_type outParams = getTWS("out2_Parameters");
TS_ASSERT(outParams);
TS_ASSERT_EQUALS(outParams->rowCount(),4);
TS_ASSERT_EQUALS(outParams->columnCount(),3);
TableRow row = outParams->getFirstRow();
TS_ASSERT_EQUALS(row.String(0),"Constant");
TS_ASSERT_DELTA(row.Double(1),1.00,0.001);
row = outParams->getRow(1);
TS_ASSERT_EQUALS(row.String(0),"Linear");
TS_ASSERT_DELTA(row.Double(1),0.50,0.001);
row = outParams->getRow(2);
TS_ASSERT_EQUALS(row.String(0),"Quadratic");
TS_ASSERT_DELTA(row.Double(1),0.10,0.001);
// test with 3nd workspace that has a signal quadratic in energy plus noise
Fit alg3;
TS_ASSERT_THROWS_NOTHING(alg3.initialize());
TS_ASSERT( alg3.isInitialized() );
// Set which spectrum to fit against and initial starting values
alg3.setPropertyValue("Function",fn->asString());
alg3.setPropertyValue("InputWorkspace", testWrkspc3);
alg3.setPropertyValue("Output","out3");
// execute fit
TS_ASSERT_THROWS_NOTHING(
TS_ASSERT( alg3.execute() )
)
TS_ASSERT( alg3.isExecuted() );
algStat = alg3.getPropertyValue("OutputStatus");
TS_ASSERT( algStat.compare("success")==0 );
// test the output from fit is as expected - since 3 variables and 3 data points expect 0 Chi2
chisq = alg3.getProperty("OutputChi2overDoF");
TS_ASSERT_DELTA( chisq, 0.0, 0.001 );
// there is no such workspace for Fit as far as I can tell
//WS_type outWS = getWS("out3_Workspace");
TWS_type outParams3 = getTWS("out3_Parameters");
TS_ASSERT(outParams3);
TS_ASSERT_EQUALS(outParams3->rowCount(),4);
TS_ASSERT_EQUALS(outParams3->columnCount(),3);
row = outParams3->getFirstRow();
TS_ASSERT_EQUALS(row.String(0),"Constant");
TS_ASSERT_DELTA(row.Double(1),1.00,0.04);
row = outParams3->getRow(1);
TS_ASSERT_EQUALS(row.String(0),"Linear");
TS_ASSERT_DELTA(row.Double(1),0.50,0.02);
row = outParams3->getRow(2);
TS_ASSERT_EQUALS(row.String(0),"Quadratic");
TS_ASSERT_DELTA(row.Double(1),0.10,0.02);
removeWS("out2_Parameters");
removeWS("out3_Parameters");
*/
// build a workspace with one contributing pixel
boost::shared_ptr<Mantid::MDEvents::MDEventWorkspace<Mantid::MDEvents::MDEvent<4 >,4 > >
mdSpace = MDEventsTestHelper::makeMDEWFull<4 >(1 ,-2.0 ,12.0 );
// Add one point that corresponds to the centre of detector 40 in HET with ei as set in demo example
double pos[4 ]={-1.728313999 ,0 .,1.04637197 ,11.75 };
uint16_t runIndex=1 ;
int32_t detectorId;
float signal ;
float errorsq=1.0 ;
ProgressText * prog = NULL ;
errorsq=1.0 ;
std::vector<MDEvent<4 > > events;
signal =static_cast <float >(10 .);
detectorId=static_cast <int32_t >(40 );
events.push_back (MDEvent<4 > (signal ,errorsq,runIndex,detectorId,pos));
// add the one event to the workspace
mdSpace->addManyEvents (events,prog);
// need to do this to update the signal values
mdSpace->refreshCache ();
// check workspace
TS_ASSERT_EQUALS (mdSpace->getNumDims (),4 );
TS_ASSERT_EQUALS (mdSpace->getNPoints (),1 );
const IMDIterator* it = mdSpace->createIterator ();
TS_ASSERT_EQUALS ( it->getDataSize () ,1 );
TS_ASSERT_EQUALS ( it->getNumEvents () ,1 );
// test - attempt to invoke bare function
// Note that rParam2 data is for demo example from Tobyfit for HET instrument
// As only CobaltSpinWaveDSHO model implemented, test data on that BUT this is
// not the model used for h demo example.
// Note that TF -> Mantid involves axis interchange.
rParam2 = boost::shared_ptr<RunParam> (new RunParam (
45 ., 45 ., 5 ., 42 .,
0.5 , 10 ., 7.19 , 1.82 ,
66.67 , 66.67 , 13.55314 , 50 .,
0 ., 0 ., 0 ., 26.7 ,
1 , 2.28 , 49 ., 1300 .,
150 ., 0 ., 3.87 , 3.87 ,
3.87 , 90 ., 90 ., 90 .,
0 ., 0 ., 1 ., // u,v to Mantid z beam coords
1 ., 0 ., 0 ., //
0 ., 0 ., 0 ., 0 .,
1 ., 0 ., 1 ., // x,y to mantid z beam coords
1 ., 0 ., -0 ., //
14 ., 18 ., 10 ., // sample size in Mantid axes
1 , 10 ., 0.5
));
rParam2->setSx (0 .); // disable sample shape contribution TODO debug sample shape code
// For each detector need phi,beta,x2 and detWidth,detHeight,detDepth - values for HET detector 40 from demo example:
// deps=0.5 for detector energy width
rParam2->setDetInfo (40 ,Kernel::V3D (0.4461 ,0 .,2.512 ),Kernel::V3D (0.025 ,0.300 ,0.025 ), 0.5 );
TestCobaltSpinWaveDSHO* fn = new TestCobaltSpinWaveDSHO ();
fn->initialize ();
// set parameters for model 601, following example case cobalt from TF - this is not correct
// for demo data, but only checking function calculation at this point.
fn->setParameter (" Amplitude" 20 .,true );
fn->setParameter (" 12SJ_AA" 2.5 ,true );
fn->setParameter (" 12SJ_AB" 9.0 ,true );
fn->setParameter (" Gamma" 0.5 ,true );
// check default attributes for function
int mcLoopMin = fn->getAttribute (" MCLoopMin" asInt ();
TS_ASSERT_EQUALS (mcLoopMin,100 )
int mcLoopMax = fn->getAttribute (" MCLoopMax" asInt ();
TS_ASSERT_EQUALS (mcLoopMax,1000 )
double mcTol = fn->getAttribute (" MCTol" asDouble ();
TS_ASSERT_DELTA (mcTol,1e-5 ,1e-12 )
fn->setRunDataInfo (rParam2);
fn->setRunDataInfo (rParam2);
fn->setMagneticForm (25 ,3 );
double result = fn->wrap_functionMD (*it);
TS_ASSERT_DELTA (result,0.77 ,0.11 ); // result from TF, 100 iterations
fn->setAttributeValue (" MCLoopMin" 1000 );
fn->setAttributeValue (" MCLoopMax" 10000 );
result = fn->wrap_functionMD (*it);
TS_ASSERT_DELTA (result,0.704 ,0.01 ); // result from TF 10000 iterations
fn->setAttributeValue (" MCLoopMin" 2 ); // Max beats Min
fn->setAttributeValue (" MCLoopMax" 1 );
result = fn->wrap_functionMD (*it);
// check result for one Sobol iteration, where centre point is used (all perturbations zero)
TS_ASSERT_DELTA (result,0.22708 ,1e-5 );
//
}
void testWithFit ()
{
// test Fit - under development, requires more work on SimulateResolution before useful testing
Fit alg1;
TS_ASSERT_THROWS_NOTHING (alg1.initialize ());
TS_ASSERT ( alg1.isInitialized () );
// name of workspace to test against
std::string wsName = testWrkspc;
// RunParam for demo example
rParam2 = boost::shared_ptr<RunParam> (new RunParam (
45 ., 45 ., 5 ., 42 .,
0.5 , 10 ., 7.19 , 1.82 ,
66.67 , 66.67 , 13.55314 , 50 .,
0 ., 0 ., 0 ., 26.7 ,
1 , 2.28 , 49 ., 1300 .,
150 ., 0 ., 3.87 , 3.87 ,
3.87 , 90 ., 90 ., 90 .,
0 ., 0 ., 1 ., // u,v to Mantid z beam coords
1 ., 0 ., 0 ., //
0 ., 0 ., 0 ., 0 .,
1 ., 0 ., 1 ., // x,y to mantid z beam coords
1 ., 0 ., -0 ., //
14 ., 18 ., 10 ., // sample size in Mantid axes
1 , 10 ., 0.5
));
// set up fitting function
CobaltSpinWaveDSHO* fn = new CobaltSpinWaveDSHO ();
API::IFunction_sptr fun (fn);
fn->initialize ();
fn->setRunDataInfo (rParam2);
// alg1.setPropertyValue("Function",fn->asString());
// Set which spectrum to fit against and initial starting values
alg1.setProperty (" Function"
alg1.setPropertyValue (" InputWorkspace"
// execute fit
// TS_ASSERT_THROWS_NOTHING(
// TS_ASSERT( alg1.execute() )
// )
// TS_ASSERT( alg1.isExecuted() );
}
void testTidyUp ()