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:
#define PI 3.141592653589793238
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_Find_UB_given_lattice_parameters()
{
Matrix<double> UB(3,3,false);
double correct_UB[] = { -0.1015550, 0.0992964, -0.0155078,
0.1274830, 0.0150210, -0.0839671,
-0.0507717, -0.0432269, -0.0645173 };
std::vector<V3D> q_vectors = getNatroliteQs();
double a = 6.6;
double b = 9.7;
double c = 9.9;
double alpha = 84;
double beta = 71;
double gamma = 70;
// test both default case(-1) and
// case with specified base index(4)
for ( int base_index = -1; base_index < 5 ; base_index += 5 )
double required_tolerance = 0.2;
size_t num_initial = 3;
double degrees_per_step = 3;
double error = IndexingUtils::Find_UB( UB,
q_vectors,
a, b, c,
alpha, beta, gamma,
required_tolerance,
base_index,
num_initial,
degrees_per_step );
TS_ASSERT_DELTA( error, 0.00671575, 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 );
void test_Find_UB_given_d_min_d_max()
{
Matrix<double> UB(3,3,false);
double correct_UB[] = { -0.1015550, 0.0992964, -0.0155078,
0.1274830, 0.0150210, -0.0839671,
-0.0507717, -0.0432269, -0.0645173 };
100
101
102
103
104
105
106
107
108
109
110
111
112
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
std::vector<V3D> q_vectors = getNatroliteQs();
double d_min = 6;
double d_max = 10;
double required_tolerance = 0.08;
int num_initial = 12;
double degrees_per_step = 1;
// test both default case(-1) and
// case with specified base index(4)
for ( int base_index = -1; base_index < 5 ; base_index += 5 )
{
double error = IndexingUtils::Find_UB( UB,
q_vectors,
d_min,
d_max,
required_tolerance,
base_index,
num_initial,
degrees_per_step );
int num_indexed = IndexingUtils::NumberIndexed( UB,
q_vectors,
required_tolerance );
/*
std::cout << std::endl;
std::cout << "Error = " << error << std::endl;
std::cout << std::endl << "Num indexed = " << num_indexed << std::endl;
std::cout << "UB = " << std::endl;
std::cout << UB << std::endl;
*/
TS_ASSERT_EQUALS( num_indexed, 12 );
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 );
}
}
}
void test_Optimize_UB_given_indexing()
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
{
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::Optimize_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_Optimize_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();
V3D best_vec;
double error = IndexingUtils::Optimize_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 );
}
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
void test_ScanFor_UB()
{
double correct_UB[] = { -0.102577, 0.0999725, -0.0136353,
0.123290, 0.0146148, -0.0851386,
-0.055154, -0.0427632, -0.0630785 };
Matrix<double> UB(3,3,false);
int degrees_per_step = 3;
double required_tolerance = 0.2;
double a = 6.6f;
double b = 9.7f;
double c = 9.9f;
double alpha = 84;
double beta = 71;
double gamma = 70;
std::vector<V3D> q_vectors = getNatroliteQs();
double error = IndexingUtils::ScanFor_UB( UB,
q_vectors,
a, b, c, alpha, beta, gamma,
degrees_per_step,
required_tolerance );
TS_ASSERT_DELTA( error, 0.147397, 1.e-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 );
}
}
244
245
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
void test_ScanFor_Directions()
{
double vectors[5][3] = { { 0.08445961, 9.26951000, 3.4138980 },
{ -2.58222370, 3.97345330, -4.5514464 },
{ 2.66668320, 5.29605670, 7.9653444 },
{ 7.01297300, 3.23755380, -5.8988633 },
{ -9.59519700, 0.73589927, 1.3474168 } };
std::vector<V3D> directions;
std::vector<V3D> q_vectors = getNatroliteQs();
double d_min = 6;
double d_max = 10;
double degrees_per_step = 1.0;
double required_tolerance = 0.12;
IndexingUtils::ScanFor_Directions( directions,
q_vectors,
d_min, d_max,
required_tolerance,
degrees_per_step );
TS_ASSERT_EQUALS( 5, directions.size() );
for ( size_t i = 0; i < 3; i++ )
{
V3D vec = directions[i];
for ( int j = 0; j < 3; j++ )
{
TS_ASSERT_DELTA( vectors[i][j], vec[j], 1.e-5 );
}
}
}
void test_Make_c_dir()
{
V3D a_dir( 1, 2, 3 );
V3D b_dir( -3, 2, 1 );
double gamma = a_dir.angle( b_dir ) * 180.0 / PI;
double alpha = 123;
double beta = 74;
double c_length = 10;
V3D result = IndexingUtils::Make_c_dir( a_dir, b_dir, c_length,
alpha, beta, gamma );
double alpha_calc = result.angle( b_dir ) * 180 / PI;
double beta_calc = result.angle( a_dir ) * 180 / PI;
TS_ASSERT_DELTA( result.norm(), c_length, 1e-5 );
TS_ASSERT_DELTA( alpha_calc, alpha, 1e-5 );
TS_ASSERT_DELTA( beta_calc, beta, 1e-5 );
}
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 );
}
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
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( -2.5825930, 3.9741700, -4.5514810 );
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( direction,
q_vectors,
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, 0.00218634, 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();
V3D direction_1( -2.5825930, 3.9741700, -4.5514810 );
V3D direction_2( -16.6087800, -2.5005515, 7.2465878 );
V3D direction_3( 2.7502847, 14.5671910, 11.3796620 );
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( 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 );
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
TS_ASSERT_DELTA( fit_error, 0.023007052, 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_GetIndexedPeaks()
{
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();
V3D row_0( -0.059660400, -0.049648200, 0.0077539105 );
V3D row_1( 0.093009956, -0.007510495, 0.0419835400 );
V3D row_2( -0.104643770 , 0.021613428, 0.0322586300 );
Matrix<double> UB(3,3,false);
UB.setRow( 0, row_0 );
UB.setRow( 1, row_1 );
UB.setRow( 2, row_2 );
double required_tolerance = 0.1;
double fit_error = 0;
std::vector<V3D> index_vals;
std::vector<V3D> indexed_qs;
int num_indexed = IndexingUtils::GetIndexedPeaks( UB,
q_vectors,
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, 0.023007052, 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 );
}
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
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_ */