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:
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
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;
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 ));
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 );
}
72
73
74
75
76
77
78
79
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
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 );
}
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
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
162
163
164
165
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;
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 ));
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 );
}
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
196
197
198
199
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()
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
int correct_indices[] = { 1, 4, 2, 0, 1, 3, 0, -1, 0, -1, -2, -3 };
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 ));
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] );
}
}
246
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
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
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;
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 ));
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 );
}
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
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 );
}
}
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
void test_SelectDirection()
{
V3D best_direction;
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 ));
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_ */