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#ifndef MANTID_GEOMETRY_INDEXING_UTILS_TEST_H_
#define MANTID_GEOMETRY_INDEXING_UTILS_TEST_H_
#include <cxxtest/TestSuite.h>
#include <MantidKernel/Timer.h>
#include <MantidKernel/System.h>
#include <iostream>
#include <iomanip>
#include <MantidGeometry/V3D.h>
#include <MantidGeometry/Math/Matrix.h>
#include <MantidGeometry/Crystal/IndexingUtils.h>
using namespace Mantid::Geometry;
class IndexingUtilsTest : public CxxTest::TestSuite
{
public:
void test_BestFit_UB()
{
double h_vals[] = { 1, 0, 0, -1, 0, 0, 1, 1 };
double k_vals[] = { .1, 1, 0, 0, -1, 0, 1, 2 };
double l_vals[] = {-.1, 0, 1, 0, 0, -1, 1, 3 };
double qx_vals[] = { 2, 0, 0, -2, 0, 0, 2, 2 };
double qy_vals[] = { 1, 3, 0, 0, -3, 0, 3, 6 };
double qz_vals[] = { 0, 0, 4, 0, 0, -4, 4, 12 };
double correct_UB[] = { 2.000000e+00, 0.000000e+00, -0.000000e+00,
2.766704e-01, 2.959570e+00, -7.214043e-02,
1.580974e-01, -2.310306e-02, 3.958777e+00 };
size_t N_INDEXED_PEAKS = 8;
Matrix<double> UB(3,3,false);
std::vector<V3D> q_list( N_INDEXED_PEAKS );
for ( size_t row = 0; row < N_INDEXED_PEAKS; row++ )
{
V3D qxyz( qx_vals[row], qy_vals[row], qz_vals[row] );
q_list[row] = qxyz;
}
std::vector<V3D> hkl_list( N_INDEXED_PEAKS );
for ( size_t row = 0; row < N_INDEXED_PEAKS; row++ )
{
V3D hkl( h_vals[row], k_vals[row], l_vals[row] );
hkl_list[row] = hkl;
}
double sum_sq_error = IndexingUtils::BestFit_UB( UB, hkl_list, q_list );
std::vector<double> UB_returned = UB.get_vector();
for ( int i = 0; i < 3; i++ )
TS_ASSERT_DELTA( UB_returned[i], correct_UB[i], 1.e-5 );
TS_ASSERT_DELTA( sum_sq_error, 0.390147, 1e-5 );
}
};
#endif /* MANTID_GEOMETRY_INDEXING_UTILS_TEST_H_ */