Newer
Older
#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>
Gigg, Martyn Anthony
committed
#include <MantidKernel/V3D.h>
#include <MantidKernel/Matrix.h>
#include <MantidGeometry/Crystal/IndexingUtils.h>
using namespace Mantid::Geometry;
Gigg, Martyn Anthony
committed
using Mantid::Kernel::V3D;
using Mantid::Kernel::Matrix;
class IndexingUtilsTest : public CxxTest::TestSuite
{
public:
static std::vector<V3D> getNatroliteQs()
{
std::vector<V3D> q_vectors;
q_vectors.push_back( V3D(-0.57582, -0.35322, -0.19974 ));
q_vectors.push_back( V3D(-1.41754, -0.78704, -0.75974 ));
q_vectors.push_back( V3D(-1.12030, -0.53578, -0.27559 ));
q_vectors.push_back( V3D(-0.68911, -0.59397, -0.12716 ));
q_vectors.push_back( V3D(-1.06863, -0.43255, 0.01688 ));
q_vectors.push_back( V3D(-1.82007, -0.49671, -0.06266 ));
q_vectors.push_back( V3D(-1.10465, -0.73708, -0.01939 ));
q_vectors.push_back( V3D(-0.12747, -0.32380, 0.00821 ));
q_vectors.push_back( V3D(-0.84210, -0.37038, 0.15403 ));
q_vectors.push_back( V3D(-0.54099, -0.46900, 0.11535 ));
q_vectors.push_back( V3D(-0.90478, -0.50667, 0.51072 ));
q_vectors.push_back( V3D(-0.50387, -0.58561, 0.43502 ));
return q_vectors;
}
void test_BestFit_UB_given_lattice_parameters()
{
Matrix<double> UB(3,3,false);
double correct_UB[] = { -0.0596604, 0.04964820, -0.00775391,
0.0930100, 0.00751049, -0.04198350,
-0.1046440, -0.02161340, -0.03225860 };
std::vector<V3D> q_vectors = getNatroliteQs();
double a = 6.5781;
double b = 18.2995;
double c = 18.6664;
double alpha = 90;
double beta = 90;
double gamma = 90;
double required_tolerance = 0.10;
double error = IndexingUtils::BestFit_UB( UB,
q_vectors,
required_tolerance,
a, b, c,
alpha, beta, gamma );
TS_ASSERT_DELTA( error, 0.000111616, 1e-5 );
std::vector<double> UB_returned = UB.get_vector();
for ( size_t i = 0; i < 9; i++ )
{
TS_ASSERT_DELTA( UB_returned[i], correct_UB[i], 1e-5 );
}
int num_indexed = IndexingUtils::NumberIndexed( UB,
q_vectors,
required_tolerance );
TS_ASSERT_EQUALS( num_indexed, 12 );
}
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
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 );
}
void test_BestFit_Direction()
{
std::vector<int> index_values;
int correct_indices[] = { 1, 4, 2, 0, 1, 3, 0, -1, 0, -1, -2, -3 };
for ( size_t i = 0; i < 12; i++ )
{
index_values.push_back( correct_indices[i] );
}
std::vector<V3D> q_vectors = getNatroliteQs();
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
V3D best_vec;
double error = IndexingUtils::BestFit_Direction( best_vec,
index_values,
q_vectors );
TS_ASSERT_DELTA( error, 0.00218606, 1e-5 );
TS_ASSERT_DELTA( best_vec[0], -2.58222, 1e-4 );
TS_ASSERT_DELTA( best_vec[1], 3.97345, 1e-4 );
TS_ASSERT_DELTA( best_vec[2], -4.55145, 1e-4 );
}
void test_ValidIndex()
{
V3D hkl(0,0,0);
TS_ASSERT_EQUALS( IndexingUtils::ValidIndex(hkl,0.1), false );
hkl( 2.09, -3.09, -2.91 );
TS_ASSERT_EQUALS( IndexingUtils::ValidIndex(hkl,0.1), true );
hkl( 2.11, -3.09, -2.91 );
TS_ASSERT_EQUALS( IndexingUtils::ValidIndex(hkl,0.1), false );
hkl( 2.09, -3.11, -2.91 );
TS_ASSERT_EQUALS( IndexingUtils::ValidIndex(hkl,0.1), false );
hkl( 2.09, -3.09, -2.89 );
TS_ASSERT_EQUALS( IndexingUtils::ValidIndex(hkl,0.1), false );
}
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
void test_NumberIndexed()
{
Matrix<double> UB(3,3,false);
V3D row_values( -0.141251, 0.3042650, -0.147160 );
UB.setRow( 0, row_values );
row_values( 0.120633, 0.0907082, 0.106323 );
UB.setRow( 1, row_values );
row_values( 0.258332, -0.0062807, -0.261151 );
UB.setRow( 2, row_values );
std::vector<V3D> q_list( 5 );
V3D qxyz( -1.02753, 0.47106, -0.25957 );
q_list[0] = qxyz;
qxyz( -2.05753, 0.93893, -0.51988 );
q_list[1] = qxyz;
qxyz( -2.19878, 1.05926, -0.27486 );
q_list[2] = qxyz;
qxyz( -2.63576, 1.39119, -0.53007 );
q_list[3] = qxyz;
qxyz( -1.75324, 1.02999, -0.52537 );
q_list[4] = qxyz;
TS_ASSERT_EQUALS( IndexingUtils::NumberIndexed( UB, q_list, 0.017 ), 4 );
}
void test_GetIndexedPeaks_1D()
int correct_indices[] = { 1, 4, 2, 0, 1, 3, 0, -1, 0, -1, -2, -3 };
std::vector<V3D> q_vectors = getNatroliteQs();
V3D direction(-2.62484,4.04988,-4.46991);
double required_tolerance = 0.1;
double fit_error = 0;
std::vector<int> index_vals;
std::vector<V3D> indexed_qs;
int num_indexed = IndexingUtils::GetIndexedPeaks_1D( q_vectors,
direction,
required_tolerance,
index_vals,
indexed_qs,
fit_error );
TS_ASSERT_EQUALS( num_indexed, 12 );
TS_ASSERT_EQUALS( index_vals.size(), 12 );
TS_ASSERT_EQUALS( indexed_qs.size(), 12 );
TS_ASSERT_DELTA( fit_error, 0.011419, 1e-5 );
for ( size_t i = 0; i < index_vals.size(); i++ )
{
TS_ASSERT_EQUALS( index_vals[i], correct_indices[i] );
}
}
void test_GetIndexedPeaks_3D()
{
std::vector<V3D> correct_indices;
correct_indices.push_back( V3D( 1, 9, -9) );
correct_indices.push_back( V3D( 4, 20,-24) );
correct_indices.push_back( V3D( 2, 18,-14) );
correct_indices.push_back( V3D( 0, 12,-12) );
correct_indices.push_back( V3D( 1, 19, -9) );
correct_indices.push_back( V3D( 3, 31,-13) );
correct_indices.push_back( V3D( 0, 20,-14) );
correct_indices.push_back( V3D(-1, 3, -5) );
correct_indices.push_back( V3D( 0, 16, -6) );
correct_indices.push_back( V3D(-1, 11, -7) );
correct_indices.push_back( V3D(-2, 20, -4) );
correct_indices.push_back( V3D(-3, 13, -5) );
std::vector<V3D> q_vectors = getNatroliteQs();
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
V3D direction_1(-2.58222,3.97345,-4.55145);
V3D direction_2(-16.6082,-2.50165,7.24628);
V3D direction_3(2.7609,14.5661,11.3343);
double required_tolerance = 0.1;
double fit_error = 0;
std::vector<V3D> index_vals;
std::vector<V3D> indexed_qs;
int num_indexed = IndexingUtils::GetIndexedPeaks_3D( q_vectors,
direction_1,
direction_2,
direction_3,
required_tolerance,
index_vals,
indexed_qs,
fit_error );
TS_ASSERT_EQUALS( num_indexed, 12 );
TS_ASSERT_EQUALS( index_vals.size(), 12 );
TS_ASSERT_EQUALS( indexed_qs.size(), 12 );
TS_ASSERT_DELTA( fit_error, 0.0258739, 1e-5 );
for ( size_t i = 0; i < index_vals.size(); i++ )
{
for ( size_t j = 0; j < 3; j++ )
{
TS_ASSERT_EQUALS( (index_vals[i])[j], (correct_indices[i])[j] );
}
}
void test_MakeHemisphereDirections()
{
std::vector<V3D> direction_list=IndexingUtils::MakeHemisphereDirections(5);
TS_ASSERT_EQUALS( direction_list.size(), 64 );
// check some random entries
TS_ASSERT_DELTA( direction_list[0].X(), 0, 1e-5 );
TS_ASSERT_DELTA( direction_list[0].Y(), 1, 1e-5 );
TS_ASSERT_DELTA( direction_list[0].Z(), 0, 1e-5 );
TS_ASSERT_DELTA( direction_list[5].X(), -0.154508, 1e-5 );
TS_ASSERT_DELTA( direction_list[5].Y(), 0.951057, 1e-5 );
TS_ASSERT_DELTA( direction_list[5].Z(), -0.267617, 1e-5 );
TS_ASSERT_DELTA( direction_list[10].X(), 0, 1e-5 );
TS_ASSERT_DELTA( direction_list[10].Y(), 0.809017, 1e-5 );
TS_ASSERT_DELTA( direction_list[10].Z(), 0.587785, 1e-5 );
TS_ASSERT_DELTA( direction_list[63].X(), -0.951057, 1e-5 );
TS_ASSERT_DELTA( direction_list[63].Y(), 0, 1e-5 );
TS_ASSERT_DELTA( direction_list[63].Z(), 0.309017, 1e-5 );
}
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
void test_MakeCircleDirections()
{
int num_steps = 8;
V3D axis( 1, 1, 1 );
double angle_degrees = 90;
std::vector<V3D> direction_list
= IndexingUtils::MakeCircleDirections( num_steps, axis, angle_degrees);
TS_ASSERT_EQUALS( direction_list.size(), 8 );
TS_ASSERT_DELTA( direction_list[0].X(), -0.816497, 1e-5 );
TS_ASSERT_DELTA( direction_list[0].Y(), 0.408248, 1e-5 );
TS_ASSERT_DELTA( direction_list[0].Z(), 0.408248, 1e-5 );
TS_ASSERT_DELTA( direction_list[1].X(), -0.577350, 1e-5 );
TS_ASSERT_DELTA( direction_list[1].Y(), -0.211325, 1e-5 );
TS_ASSERT_DELTA( direction_list[1].Z(), 0.788675, 1e-5 );
TS_ASSERT_DELTA( direction_list[7].X(), -0.577350, 1e-5 );
TS_ASSERT_DELTA( direction_list[7].Y(), 0.788675, 1e-5 );
TS_ASSERT_DELTA( direction_list[7].Z(), -0.211325, 1e-5 );
double dot_prod;
for ( size_t i = 0; i < direction_list.size(); i++ )
{
dot_prod = axis.scalar_prod( direction_list[i] );
TS_ASSERT_DELTA( dot_prod, 0, 1e-10 );
}
}
void test_SelectDirection()
{
V3D best_direction;
std::vector<V3D> q_vectors = getNatroliteQs();
std::vector<V3D> directions = IndexingUtils::MakeHemisphereDirections(90);
double plane_spacing = 1.0/6.5781;
double required_tolerance = 0.1;
int num_indexed = IndexingUtils::SelectDirection( best_direction,
q_vectors,
directions,
plane_spacing,
required_tolerance );
TS_ASSERT_DELTA( best_direction[0], -0.399027, 1e-5 );
TS_ASSERT_DELTA( best_direction[1], 0.615661, 1e-5 );
TS_ASSERT_DELTA( best_direction[2], -0.679513, 1e-5 );
TS_ASSERT_EQUALS( num_indexed, 12 );
}
};
#endif /* MANTID_GEOMETRY_INDEXING_UTILS_TEST_H_ */