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LoadGSASInstrumentFileTest.h 18.94 KiB
#ifndef MANTID_DATAHANDLING_LOADGSASINSTRUMENTFILETEST_H_
#define MANTID_DATAHANDLING_LOADGSASINSTRUMENTFILETEST_H_
#include <cxxtest/TestSuite.h>
#include "MantidDataHandling/LoadGSASInstrumentFile.h"
#include "MantidDataObjects/TableWorkspace.h"
#include "MantidAPI/TableRow.h"
#include "MantidDataHandling/LoadInstrument.h"
#include "MantidDataObjects/Workspace2D.h"
#include "MantidGeometry/Instrument.h"
#include "MantidGeometry/Instrument/Component.h"
#include "MantidGeometry/Instrument/FitParameter.h"
#include <fstream>
#include <Poco/File.h>
using Mantid::DataHandling::LoadGSASInstrumentFile;
using namespace Mantid;
using namespace Mantid::DataHandling;
using namespace Mantid::DataObjects;
using namespace Mantid::Kernel;
using namespace Mantid::API;
using namespace std;
class LoadGSASInstrumentFileTest : public CxxTest::TestSuite
{
public:
// This pair of boilerplate methods prevent the suite being created statically
// This means the constructor isn't called when running other tests
static LoadGSASInstrumentFileTest *createSuite() { return new LoadGSASInstrumentFileTest(); }
static void destroySuite( LoadGSASInstrumentFileTest *suite ) { delete suite; }
//----------------------------------------------------------------------------------------------
/** Test import from a 1-bank prm file
*/
void test_1BankCase()
{
// 1. Generate file
string filename("Test1Bank.prm");
generate1BankPrmFile(filename);
// 2. Load
LoadGSASInstrumentFile alg;
alg.initialize();
alg.setProperty("Filename", filename);
alg.setProperty("OutputTableWorkspace", "Test1BankTable");
TS_ASSERT_THROWS_NOTHING(alg.execute());
TS_ASSERT(alg.isExecuted());
TableWorkspace_sptr outws = boost::dynamic_pointer_cast<TableWorkspace>(
AnalysisDataService::Instance().retrieve("Test1BankTable"));
TS_ASSERT(outws);
TS_ASSERT_EQUALS(outws->columnCount(), 2);
TS_ASSERT_EQUALS(outws->rowCount(), getExpectedNumberOfRows() );
// 3. Verify name and value
map<string, double> parammap;
parseTableWorkspace(outws, parammap);
TS_ASSERT_EQUALS(parammap.count("Beta0"),1);
TS_ASSERT_EQUALS(parammap.count("Sig1"),1);
TS_ASSERT_EQUALS(parammap.count("Gam1"),1);
TS_ASSERT_DELTA(parammap["Beta0"], 31.793, 0.001);
TS_ASSERT_DELTA(parammap["Sig1"], 176.802, 0.001); TS_ASSERT_DELTA(parammap["Gam1"], 0.007, 0.0001);
// 4. Clean
AnalysisDataService::Instance().remove("Test1BankTable");
Poco::File("Test1Bank.prm").remove();
return;
}
//----------------------------------------------------------------------------------------------
/** Test import from a 2-bank prm file
*/
void test_2BankCase()
{
// 1. Generate file
string filename("Test2Bank.prm");
generate2BankPrmFile(filename);
// 2. Load
LoadGSASInstrumentFile alg;
alg.initialize();
alg.setProperty("Filename", filename);
alg.setProperty("OutputTableWorkspace", "Test2BankTable");
TS_ASSERT_THROWS_NOTHING(alg.execute());
TS_ASSERT(alg.isExecuted());
TableWorkspace_sptr outws = boost::dynamic_pointer_cast<TableWorkspace>(
AnalysisDataService::Instance().retrieve("Test2BankTable"));
TS_ASSERT(outws);
TS_ASSERT_EQUALS(outws->columnCount(), 3);
TS_ASSERT_EQUALS(outws->rowCount(), getExpectedNumberOfRows());
// 3. Verify name and value
map<string, double> parammap1;
parseTableWorkspace(outws, parammap1);
TS_ASSERT_EQUALS(parammap1.count("Alph1"),1);
TS_ASSERT_EQUALS(parammap1.count("Sig2"),1);
TS_ASSERT_EQUALS(parammap1.count("Gam1"),1);
TS_ASSERT_DELTA(parammap1["Alph1"], 0.21, 0.0001);
TS_ASSERT_DELTA(parammap1["Sig2"], 0.0, 0.0001);
TS_ASSERT_DELTA(parammap1["Gam1"], 0.007, 0.00001);
map<string, double> parammap2;
parseTableWorkspace2(outws, parammap2);
TS_ASSERT_EQUALS(parammap2.count("Alph1"),1);
TS_ASSERT_EQUALS(parammap2.count("Sig2"),1);
TS_ASSERT_EQUALS(parammap2.count("Gam1"),1);
TS_ASSERT_DELTA(parammap2["Alph1"], 0.22, 0.0001);
TS_ASSERT_DELTA(parammap2["Sig2"], -1.34662, 0.0001);
TS_ASSERT_DELTA(parammap2["Gam1"], 3.61229, 0.00001);
// 4. Clean
AnalysisDataService::Instance().remove("Test2BankTable");
Poco::File("Test2Bank.prm").remove();
return;
}
//----------------------------------------------------------------------------------------------
/** Test import of ALFBE, GAMMA and SIGMA parameters
* and check they are given their expected names.
*/
void test_ags_parameters()
{
// 1. Generate file string filename("TestAGS.prm");
generate1BankPrmFile(filename);
// 2. Load
LoadGSASInstrumentFile alg;
alg.initialize();
alg.setProperty("Filename", filename);
alg.setProperty("OutputTableWorkspace", "TestAGSTable");
TS_ASSERT_THROWS_NOTHING(alg.execute());
TS_ASSERT(alg.isExecuted());
TableWorkspace_sptr outws = boost::dynamic_pointer_cast<TableWorkspace>(
AnalysisDataService::Instance().retrieve("TestAGSTable"));
TS_ASSERT(outws);
// 3. Verify names
map<string, double> parammap;
parseTableWorkspace(outws, parammap);
// 3a. ALFBE
TS_ASSERT_EQUALS(parammap.count("Alph0"),1);
TS_ASSERT_EQUALS(parammap.count("Beta0"),1);
TS_ASSERT_EQUALS(parammap.count("Alph1"),1);
TS_ASSERT_EQUALS(parammap.count("Beta1"),1);
// 3b. GAMMA
TS_ASSERT_EQUALS(parammap.count("Gam2"),1);
TS_ASSERT_EQUALS(parammap.count("Gam1"),1);
TS_ASSERT_EQUALS(parammap.count("Gam0"),1);
// 3c. SIGMA
TS_ASSERT_EQUALS(parammap.count("Sig2"),1);
TS_ASSERT_EQUALS(parammap.count("Sig1"),1);
TS_ASSERT_EQUALS(parammap.count("Sig0"),1);
// 4. Clean
AnalysisDataService::Instance().remove("TestAGSTable");
Poco::File("TestAGS.prm").remove();
return;
}
//----------------------------------------------------------------------------------------------
/** Test invalid histrogram type
*/
void test_Invalid_Histogram_Type()
{
// Generate file
string filename("TestBadHistogramType.prm");
generateBadHistogramTypePrmFile(filename);
// Initialise and set Properties
LoadGSASInstrumentFile alg;
alg.initialize();
alg.setProperty("Filename", filename);
alg.setProperty("OutputTableWorkspace", "TestBadHistogramTable");
// Execute and check that execution failed
alg.execute();
TS_ASSERT(!alg.isExecuted());
// 3. Clean
Poco::File("TestBadHistogramType.prm").remove();
return;
}
void test_workspace()
{
// Generate file with two banks string filename("TestWorskpace.irf");
generate2BankPrmFile(filename);
// Create workspace group to put parameters into
// This is a group of two workspaces
createWorkspaceGroup(2,"loadGSASInstrumentFileWorkspace");
// Set up algorithm to load into the workspace
LoadGSASInstrumentFile alg;
alg.initialize();
alg.setProperty("Filename", filename);
alg.setPropertyValue("Banks", "1,2");
alg.setProperty("Workspace", wsName);
// Execute
TS_ASSERT_THROWS_NOTHING(alg.execute());
TS_ASSERT(alg.isExecuted());
// Check parameters in output workspace
// The output workspace is a workspace group with each
// member corresponding to each of the one banks in the prm file
// First, check first workspace
WorkspaceGroup_sptr gws;
gws = AnalysisDataService::Instance().retrieveWS<WorkspaceGroup>(wsName);
auto ws = boost::dynamic_pointer_cast<MatrixWorkspace>(gws->getItem(0));
Mantid::Geometry::ParameterMap& paramMap = ws->instrumentParameters();
boost::shared_ptr<const Mantid::Geometry::Instrument> instr = ws->getInstrument();
// To check parameters in workspace
Mantid::Geometry::FitParameter fitParam;
Mantid::Geometry::Parameter_sptr param;
// Check Alpha0 parameter
param = paramMap.get(&(*instr), "Alpha0", "fitting");
fitParam = param->value<Mantid::Geometry::FitParameter>();
TS_ASSERT_EQUALS( boost::lexical_cast<double>(fitParam.getFormula()), 0.00);
// Check Alpha1 parameter
param = paramMap.get(&(*instr), "Alpha1", "fitting");
fitParam = param->value<Mantid::Geometry::FitParameter>();
TS_ASSERT_EQUALS( boost::lexical_cast<double>(fitParam.getFormula()), 0.21);
// Check Beta0 parameter
param = paramMap.get(&(*instr), "Beta0", "fitting");
fitParam = param->value<Mantid::Geometry::FitParameter>();
TS_ASSERT_EQUALS( boost::lexical_cast<double>(fitParam.getFormula()), 31.7927);
// Check Beta1 parameter
param = paramMap.get(&(*instr), "Kappa", "fitting");
fitParam = param->value<Mantid::Geometry::FitParameter>();
TS_ASSERT_EQUALS( boost::lexical_cast<double>(fitParam.getFormula()), 51.4205);
// Check SigmsSquared parameter
// This is a formula, so values are not exact
param = paramMap.get(&(*instr), "SigmaSquared", "fitting");
fitParam = param->value<Mantid::Geometry::FitParameter>();
TS_ASSERT_DELTA( fitParam.getValue(0.0), 0.01, 0.000001);
TS_ASSERT_DELTA( fitParam.getValue(0.5), 7814.7468, 0.000001);
// Check Gamma parameter
// Although this is a formula, all coefficients should be zero
// and so values should be exactly 0 as well
param = paramMap.get(&(*instr), "Gamma", "fitting");
fitParam = param->value<Mantid::Geometry::FitParameter>();
TS_ASSERT_EQUALS( fitParam.getValue( 0.0 ), 0.0);
TS_ASSERT_EQUALS( fitParam.getValue( 0.0 ), 0.0);
// Now check second workspace
ws = boost::dynamic_pointer_cast<MatrixWorkspace>(gws->getItem(1));
Mantid::Geometry::ParameterMap& paramMap2 = ws->instrumentParameters();
instr = ws->getInstrument();
// Check Alpha0 parameter param = paramMap2.get(&(*instr), "Alpha0", "fitting");
fitParam = param->value<Mantid::Geometry::FitParameter>();
TS_ASSERT_EQUALS( boost::lexical_cast<double>(fitParam.getFormula()), 0.001);
// Check Alpha1 parameter
param = paramMap2.get(&(*instr), "Alpha1", "fitting");
fitParam = param->value<Mantid::Geometry::FitParameter>();
TS_ASSERT_EQUALS( boost::lexical_cast<double>(fitParam.getFormula()), 0.22);
// Check Beta0 parameter
param = paramMap2.get(&(*instr), "Beta0", "fitting");
fitParam = param->value<Mantid::Geometry::FitParameter>();
TS_ASSERT_EQUALS( boost::lexical_cast<double>(fitParam.getFormula()), 32.7927);
// Check Beta1 parameter
param = paramMap2.get(&(*instr), "Kappa", "fitting");
fitParam = param->value<Mantid::Geometry::FitParameter>();
TS_ASSERT_EQUALS( boost::lexical_cast<double>(fitParam.getFormula()), 52.4205);
// Check SigmsSquared parameter
// This is a formula, so values are not exact
param = paramMap2.get(&(*instr), "SigmaSquared", "fitting");
fitParam = param->value<Mantid::Geometry::FitParameter>();
TS_ASSERT_DELTA( fitParam.getValue(0.0), 0.04, 0.000001);
TS_ASSERT_DELTA( fitParam.getValue(0.5), 21840.741796, 0.000001);
// Check Gamma parameter
// Although this is a formula, all coefficients should be zero
// and so values should be exactly 0 as well
param = paramMap2.get(&(*instr), "Gamma", "fitting");
fitParam = param->value<Mantid::Geometry::FitParameter>();
TS_ASSERT_EQUALS( fitParam.getValue( 0.0 ), 0.0);
TS_ASSERT_EQUALS( fitParam.getValue( 0.0 ), 0.0);
// Clean
Poco::File("TestWorskpace.irf").remove();
AnalysisDataService::Instance().remove("loadGSASInstrumentFileWorkspace");
}
//----------------------------------------------------------------------------------------------
/** Parse a TableWorkspace to a map
*/
void parseTableWorkspace(TableWorkspace_sptr tablews, map<string, double>& parammap)
{
parammap.clear();
size_t numrows = tablews->rowCount();
for (size_t i = 0; i < numrows; ++i)
{
TableRow row = tablews->getRow(i);
double value;
string name;
row >> name >> value;
parammap.insert(make_pair(name, value));
}
return;
}
//----------------------------------------------------------------------------------------------
/** Parse a TableWorkspace's 2nd bank to a map
*/
void parseTableWorkspace2(TableWorkspace_sptr tablews, map<string, double>& parammap)
{
parammap.clear();
size_t numrows = tablews->rowCount();
for (size_t i = 0; i < numrows; ++i)
{
TableRow row = tablews->getRow(i);
double value1, value2;
string name;
row >> name >> value1 >> value2;
parammap.insert(make_pair(name, value2)); }
return;
}
//----------------------------------------------------------------------------------------------
/** Generate a 1 bank .prm file
*/
void generate1BankPrmFile(string filename)
{
ofstream ofile;
ofile.open(filename.c_str());
if (ofile.is_open())
{
ofile << "COMM Test file with one bank \n";
ofile << "INS BANK 1 \n";
ofile << "INS HTYPE PNTR \n";
ofile << "COMM5678901234567890 \n";
ofile << "INS 1 ICONS 746.96 -0.24 3.04 \n";
ofile << "INS 1BNKPAR 2.3696 9.39 0.00 .00000 .3000 1 1 \n";
ofile << "INS 1I ITYP 0 1.000 25.000 2 \n";
ofile << "INS 1I HEAD TIC 8983 on HRPD \n";
ofile << "INS 1PRCF 2 15 0.00100 \n";
ofile << "COMM The next 15 parameters as in wiki page CreateIkedaCarpenterParametersGSAS \n";
ofile << "INS 1PRCF 1 0.000000E+00 0.210000E+00 0.317927E+02 0.514205E+02 \n";
ofile << "INS 1PRCF 2 0.100000E+00 0.176802E+03 0.000000E+00 0.000000E+00 \n";
ofile << "INS 1PRCF 3 0.007000E+00 0.008000E+00 0.000000E+00 0.000000E+00 \n";
ofile << "INS 1PRCF 4 0.000000E+00 0.000000E+00 0.000000E+00 \n";
ofile.close();
}
else
{
throw runtime_error("Unable to open file to write.");
}
return;
}
//----------------------------------------------------------------------------------------------
/** Generate a 2 bank .irf file
*/
void generate2BankPrmFile(string filename)
{
ofstream ofile;
ofile.open(filename.c_str());
if (ofile.is_open())
{
ofile << "COMM Test file with two banks \n";
ofile << "INS BANK 2 \n";
ofile << "INS HTYPE PNTR \n";
ofile << "COMM5678901234567890 \n";
ofile << "INS 1 ICONS 746.96 -0.24 3.04 \n";
ofile << "INS 1BNKPAR 2.3696 9.39 0.00 .00000 .3000 1 1 \n";
ofile << "INS 1I ITYP 0 1.000 25.000 2 \n";
ofile << "INS 1PRCF 2 15 0.00100 \n";
ofile << "INS 1PRCF 1 0.000000E+00 0.210000E+00 0.317927E+02 0.514205E+02 \n";
ofile << "INS 1PRCF 2 0.100000E+00 0.176802E+03 0.000000E+00 0.000000E+00 \n";
ofile << "INS 1PRCF 3 0.007000E+00 0.000000E+00 0.000000E+00 0.000000E+00 \n";
ofile << "INS 1PRCF 4 0.000000E+00 0.000000E+00 0.000000E+00 \n";
ofile << "INS 2 ICONS 1482.98 0.98 12.65 \n";
ofile << "INS 2BNKPAR 1.7714 17.98 0.00 .00000 .3000 1 1 \n";
ofile << "INS 2I ITYP 0 1.000 21.000 2 \n";
ofile << "INS 2PRCF 2 15 0.00100 \n";
ofile << "INS 2PRCF 1 0.001000E+00 0.220000E+00 0.327927E+02 0.524205E+02 \n";
ofile << "INS 2PRCF 2 0.200000E+00 0.295572E+03 -0.134662E+01 0.000000E+00 \n";
ofile << "INS 2PRCF 3 0.361229E+01 0.000000E+00 0.000000E+00 0.000000E+00 \n";
ofile << "INS 2PRCF 4 0.000000E+00 0.000000E+00 0.000000E+00 \n";
ofile.close(); }
else
{
throw runtime_error("Unable to open file to write.");
}
return;
}
//----------------------------------------------------------------------------------------------
/** Generate a 1 bank .prm file
*/
void generateBadHistogramTypePrmFile(string filename)
{
ofstream ofile;
ofile.open(filename.c_str());
if (ofile.is_open())
{
ofile << "COMM Test file with one bank \n";
ofile << "INS BANK 1 \n";
ofile << "INS HTYPE BLOG \n";
ofile << "COMM5678901234567890 \n";
ofile << "INS 1 ICONS 746.96 -0.24 3.04 \n";
ofile << "INS 1BNKPAR 2.3696 9.39 0.00 .00000 .3000 1 1 \n";
ofile << "INS 1I ITYP 0 1.000 25.000 2 \n";
ofile << "INS 1PRCF 2 15 0.00100 \n";
ofile << "COMM The next 15 parameters as in wiki page CreateIkedaCarpenterParametersGSAS \n";
ofile << "INS 1PRCF 1 0.000000E+00 0.210000E+00 0.317927E+02 0.514205E+02 \n";
ofile << "INS 1PRCF 2 0.100000E+00 0.176802E+03 0.000000E+00 0.000000E+00 \n";
ofile << "INS 1PRCF 3 0.007000E+00 0.008000E+00 0.000000E+00 0.000000E+00 \n";
ofile << "INS 1PRCF 4 0.000000E+00 0.000000E+00 0.000000E+00 \n";
ofile.close();
}
else
{
throw runtime_error("Unable to open file to write.");
}
return;
}
//----------------------------------------------------------------------------------------------
/** Create a workspace group with specified number of workspaces.
*/
void createWorkspaceGroup( size_t numberOfWorkspaces, std::string workspaceName)
{
// create a workspace with some sample data
WorkspaceGroup_sptr gws(new API::WorkspaceGroup);
for (size_t i=0; i < numberOfWorkspaces; ++i)
{
Workspace_sptr ws = WorkspaceFactory::Instance().create("Workspace2D",1,1,1);
Workspace2D_sptr ws2D = boost::dynamic_pointer_cast<Workspace2D>(ws);
gws->addWorkspace( ws2D );
}
// put this workspace in the analysis data service
TS_ASSERT_THROWS_NOTHING(AnalysisDataService::Instance().add(workspaceName, gws));
// save workspace name
wsName = workspaceName;
}
/* Return the number of rows the table must have
*/
int getExpectedNumberOfRows()
{
return 12; // Change this value if you add or remove any rows from the OutputTableWorkspace
}
private:
std::string wsName; // For workspace property
};
#endif /* MANTID_DATAHANDLING_LOADGSASINSTRUMENTFILETEST_H_ */