test/diffractometer_test.cpp

   1 // File to test quaternion implementation.
   2 #include "diffractometer_test.h"
   3
   4 CPPUNIT_TEST_SUITE_REGISTRATION( diffractometerTest );
   5
   6 void
   7 diffractometerTest::setUp()
   8 {
   9   m_epsilon = mathematicalConstants::getEpsilon0();
  10   m_degToRad = mathematicalConstants::convertAnglesToRadians();
  11 }
  12
  13 void
  14 diffractometerTest::tearDown()
  15 {}
  16
  17 void
  18 diffractometerTest::GetSetAxe()
  19 {
  20   Diffractometer *d = new Diffractometer_Eulerian4C();
  21
  22   CPPUNIT_ASSERT_THROW(d->setAxeAngle("nu", 0.), HKLException);
  23   CPPUNIT_ASSERT_THROW(d->getAxeAngle("nu"), HKLException);
  24
  25   CPPUNIT_ASSERT_NO_THROW(d->getAxeAngle("2theta"));
  26   CPPUNIT_ASSERT_NO_THROW(d->getAxeAngle("omega"));
  27   CPPUNIT_ASSERT_NO_THROW(d->getAxeAngle("chi"));
  28   CPPUNIT_ASSERT_NO_THROW(d->getAxeAngle("phi"));
  29
  30   CPPUNIT_ASSERT_NO_THROW(d->setAxeAngle("2theta", 1.));
  31   CPPUNIT_ASSERT_NO_THROW(d->setAxeAngle("omega", 1.));
  32   CPPUNIT_ASSERT_NO_THROW(d->setAxeAngle("chi", 1.));
  33   CPPUNIT_ASSERT_NO_THROW(d->setAxeAngle("phi", 1.));
  34
  35   CPPUNIT_ASSERT_EQUAL(1., d->getAxeAngle("2theta"));
  36   CPPUNIT_ASSERT_EQUAL(1., d->getAxeAngle("omega"));
  37   CPPUNIT_ASSERT_EQUAL(1., d->getAxeAngle("chi"));
  38   CPPUNIT_ASSERT_EQUAL(1., d->getAxeAngle("phi"));
  39
  40   delete d;
  41 }
  42
  43 void
  44 diffractometerTest::CrystalPart()
  45 {
  46   Diffractometer *d = new Diffractometer_Eulerian4C();
  47
  48   CPPUNIT_ASSERT_THROW(d->setCurrentCrystal("toto"),HKLException);
  49   CPPUNIT_ASSERT_NO_THROW(d->addNewCrystal("crystal1"));
  50   CPPUNIT_ASSERT_NO_THROW(d->setCurrentCrystal("crystal1"));
  51   CPPUNIT_ASSERT_THROW(d->addNewCrystal("crystal1"), HKLException);
  52
  53   CPPUNIT_ASSERT_THROW(d->copyCrystalAsNew("toto", "crystal2"), HKLException);
  54   CPPUNIT_ASSERT_THROW(d->copyCrystalAsNew("crystal1", "crystal1"), HKLException);
  55   CPPUNIT_ASSERT_NO_THROW(d->copyCrystalAsNew("crystal1", "crystal2"));
  56   CPPUNIT_ASSERT_NO_THROW(d->setCurrentCrystal("crystal2"));
  57
  58   CPPUNIT_ASSERT_THROW(d->delCrystal("toto"), HKLException);
  59   CPPUNIT_ASSERT_NO_THROW(d->delCrystal("crystal1"));
  60
  61   delete d;
  62 }
  63
  64 void
  65 diffractometerTest::GetSetLattice()
  66 {
  67   Diffractometer *d = new Diffractometer_Eulerian4C();
  68
  69   // je suis obligé de les initialiser sinon valgrind proteste lors
  70   // de l'appel du premier setLattice
  71   double a = 0;
  72   double b = 0;
  73   double c = 0;
  74   double alpha = 0;
  75   double beta = 0;
  76   double gamma = 0;
  77
  78   d->addNewCrystal("crystal");
  79
  80   CPPUNIT_ASSERT_THROW(d->getCrystalLattice("toto", &a, &b, &c, &alpha, &beta, &gamma), HKLException);
  81   CPPUNIT_ASSERT_THROW(d->setCrystalLattice("toto", a, b, c, alpha, beta, gamma), HKLException);
  82
  83   CPPUNIT_ASSERT_NO_THROW(d->getCrystalLattice("crystal", &a, &b, &c, &alpha, &beta, &gamma));
  84   CPPUNIT_ASSERT_NO_THROW(d->setCrystalLattice("crystal", a, b, c, alpha, beta, gamma));
  85
  86   d->setCrystalLattice("crystal", 1., 2., 3., 2., 1., 2.);
  87   d->getCrystalLattice("crystal", &a, &b, &c, &alpha, &beta, &gamma);
  88
  89   CPPUNIT_ASSERT_DOUBLES_EQUAL(1., a, m_epsilon);
  90   CPPUNIT_ASSERT_DOUBLES_EQUAL(2., b, m_epsilon);
  91   CPPUNIT_ASSERT_DOUBLES_EQUAL(3., c, m_epsilon);
  92   CPPUNIT_ASSERT_DOUBLES_EQUAL(2., alpha, m_epsilon);
  93   CPPUNIT_ASSERT_DOUBLES_EQUAL(1., beta, m_epsilon);
  94   CPPUNIT_ASSERT_DOUBLES_EQUAL(2., gamma, m_epsilon);
  95
  96   delete d;
  97 }
  98
  99 void
 100 diffractometerTest::GetReciprocalLattice()
 101 {
 102   Diffractometer *d = new Diffractometer_Eulerian4C();
 103   double a, b, c, alpha, beta, gamma;
 104
 105   d->addNewCrystal("crystal");
 106
 107   CPPUNIT_ASSERT_THROW(d->getCrystalReciprocalLattice("toto", &a, &b, &c, &alpha, &beta, &gamma), HKLException);
 108
 109   CPPUNIT_ASSERT_NO_THROW(d->getCrystalReciprocalLattice("crystal", &a, &b, &c, &alpha, &beta, &gamma));
 110
 111   d->setCrystalLattice("crystal", 1., 2., 3., 90. * m_degToRad, 90. * m_degToRad, 90. * m_degToRad);
 112   d->getCrystalReciprocalLattice("crystal", &a, &b, &c, &alpha, &beta, &gamma);
 113
 114   CPPUNIT_ASSERT_DOUBLES_EQUAL(1., a, m_epsilon);
 115   CPPUNIT_ASSERT_DOUBLES_EQUAL(.5, b, m_epsilon);
 116   CPPUNIT_ASSERT_DOUBLES_EQUAL(1./3., c, m_epsilon);
 117   CPPUNIT_ASSERT_DOUBLES_EQUAL(90. * m_degToRad, alpha, m_epsilon);
 118   CPPUNIT_ASSERT_DOUBLES_EQUAL(90. * m_degToRad, beta, m_epsilon);
 119   CPPUNIT_ASSERT_DOUBLES_EQUAL(90. * m_degToRad, gamma, m_epsilon);
 120
 121
 122   delete d;
 123 }
 124
 125 void
 126 diffractometerTest::AddReflection()
 127 {
 128   Diffractometer *d = new Diffractometer_Eulerian4C();
 129
 130   d->addNewCrystal("crystal");
 131
 132   CPPUNIT_ASSERT_THROW(d->addCrystalReflection("toto", 0, 0, 1, Reflection::Best, true), HKLException);
 133   CPPUNIT_ASSERT_NO_THROW(d->addCrystalReflection("crystal", 0, 0, 1, Reflection::Best, true));
 134
 135   delete d;
 136 }
 137
 138 void
 139 diffractometerTest::DelReflection()
 140 {
 141   Diffractometer *d = new Diffractometer_Eulerian4C();
 142
 143   d->addNewCrystal("crystal");
 144
 145   CPPUNIT_ASSERT_THROW(d->delCrystalReflection("toto", 0), HKLException);
 146
 147   d->addCrystalReflection("crystal", 0, 0, 1, Reflection::Best, true);
 148   d->addCrystalReflection("crystal", 0, 0, 1, Reflection::Best, true);
 149
 150   CPPUNIT_ASSERT_NO_THROW(d->delCrystalReflection("crystal", 1));
 151   CPPUNIT_ASSERT_THROW(d->delCrystalReflection("crystal", 1), HKLException);
 152   CPPUNIT_ASSERT_NO_THROW(d->delCrystalReflection("crystal", 0));
 153   CPPUNIT_ASSERT_THROW(d->delCrystalReflection("crystal", 0), HKLException);
 154
 155   delete d;
 156 }
 157
 158 /*
 159 void
 160 diffractometerTest::GetReflection()
 161 {
 162   Diffractometer *d = new Diffractometer_Eulerian4C();
 163
 164   d->addNewCrystal("crystal");
 165   d->setCrystal("crystal");
 166
 167   CPPUNIT_ASSERT_THROW(d->getReflection(0), HKLException);
 168   CPPUNIT_ASSERT_THROW(d->getCrystalReflection("toto", 0), HKLException);
 169
 170   d->addReflection(0, 0, 1, Reflection::Best, true);
 171
 172   CPPUNIT_ASSERT_NO_THROW(d->getReflection(0));
 173   CPPUNIT_ASSERT_NO_THROW(d->getCrystalReflection("crystal", 0));
 174
 175   delete d;
 176 }
 177 */
 178
 179 void
 180 diffractometerTest::ModePart()
 181 {
 182   Diffractometer *d = new Diffractometer_Eulerian4C();
 183
 184   CPPUNIT_ASSERT_NO_THROW(d->setCurrentMode("Bissector"));
 185   CPPUNIT_ASSERT_NO_THROW(d->setCurrentMode("Delta Theta"));
 186   CPPUNIT_ASSERT_NO_THROW(d->setCurrentMode("Constant Omega"));
 187   CPPUNIT_ASSERT_THROW(d->setCurrentMode("toto"), HKLException);
 188
 189   CPPUNIT_ASSERT_THROW(d->setModeParameterValue("Bissector", "titi", 10.), HKLException);
 190
 191   CPPUNIT_ASSERT_THROW(d->getModeParameterValue("Constant Omega", "titi"), HKLException);
 192   CPPUNIT_ASSERT_NO_THROW(d->setModeParameterValue("Constant Omega", "omega", 5.));
 193   CPPUNIT_ASSERT_NO_THROW(d->getModeParameterValue("Constant Omega", "omega"));
 194   CPPUNIT_ASSERT_EQUAL(5., d->getModeParameterValue("Constant Omega", "omega"));
 195
 196   delete d;
 197 }
 198
 199 /*
 200 void
 201 diffractometerTest::ComputeU()
 202 {
 203   Diffractometer *d = new Diffractometer_Eulerian4C();
 204   d->setWaveLength(1.54);
 205   //d->setIncidentBeamDirection(1., 0., 0.);
 206
 207   d->addNewCrystal("crystal1");
 208   d->setCurrentCrystal("crystal1");
 209
 210   CPPUNIT_ASSERT_THROW(d->computeU(), HKLException);
 211   d->setCrystalLattice("crystal1",
 212                        1.54, 1.54, 1.54,
 213                        90.*m_degToRad, 90.*m_degToRad, 90.*m_degToRad );
 214
 215
 216   CPPUNIT_ASSERT_THROW(d->computeU(), HKLException);
 217
 218   d->setAxeAngle("2theta", 60.*m_degToRad);
 219   d->setAxeAngle("omega", 30.*m_degToRad);
 220   d->setAxeAngle("chi", 0.);
 221   d->setAxeAngle("phi", 90.*m_degToRad);
 222   d->addCrystalReflection("crystal1", 1., 0., 0., Reflection::Best, true);
 223
 224   CPPUNIT_ASSERT_THROW(d->computeU(), HKLException);
 225
 226   d->setAxeAngle("phi", 180.*m_degToRad);
 227   d->addCrystalReflection("crystal1", 0., 1., 0., Reflection::Best, true);
 228
 229   CPPUNIT_ASSERT_NO_THROW(d->computeU());
 230
 231   smatrix M(1., 0., 0.,
 232             0., 0., 1.,
 233             0., -1., 0.);
 234
 235   CPPUNIT_ASSERT_EQUAL(M, d->getCurrentCrystal().get_U());
 236
 237   delete d;
 238 }
 239 */
 240
 241 void
 242 diffractometerTest::ComputeHKL()
 243 {
 244   Diffractometer *d = new Diffractometer_Eulerian4C();
 245   double h, k, l;
 246
 247   d->setWaveLength(1.54);
 248   //d->setIncidentBeamDirection(1., 0., 0.);
 249
 250   d->addNewCrystal("crystal1");
 251   d->setCurrentCrystal("crystal1");
 252   d->setCrystalLattice("crystal1", 1.54, 1.54, 1.54,
 253                        90.*m_degToRad, 90.*m_degToRad, 90.*m_degToRad );
 254
 255   d->setAxeAngle("2theta", 60.*m_degToRad);
 256   d->setAxeAngle("omega", 30.*m_degToRad);
 257   d->setAxeAngle("chi", 0.);
 258   d->setAxeAngle("phi", 90.*m_degToRad);
 259   d->addCrystalReflection("crystal1", 1., 0., 0., Reflection::Best, true);
 260
 261   d->setAxeAngle("phi", 180.*m_degToRad);
 262   d->addCrystalReflection("crystal1", 0., 1., 0., Reflection::Best, true);
 263   d->computeU();
 264
 265   d->computeHKL(&h, &k, &l);
 266   CPPUNIT_ASSERT_DOUBLES_EQUAL(0., h, m_epsilon);
 267   CPPUNIT_ASSERT_DOUBLES_EQUAL(1., k, m_epsilon);
 268   CPPUNIT_ASSERT_DOUBLES_EQUAL(0., l, m_epsilon);
 269
 270   d->setAxeAngle("phi", 90.*m_degToRad);
 271   d->computeHKL(&h, &k, &l);
 272   CPPUNIT_ASSERT_DOUBLES_EQUAL(1., h, m_epsilon);
 273   CPPUNIT_ASSERT_DOUBLES_EQUAL(0., k, m_epsilon);
 274   CPPUNIT_ASSERT_DOUBLES_EQUAL(0., l, m_epsilon);
 275
 276   d->setAxeAngle("2theta", 180.*m_degToRad);
 277   d->setAxeAngle("omega", 90.*m_degToRad);
 278   d->computeHKL(&h, &k, &l);
 279   CPPUNIT_ASSERT_DOUBLES_EQUAL(2., h, m_epsilon);
 280   CPPUNIT_ASSERT_DOUBLES_EQUAL(0., k, m_epsilon);
 281   CPPUNIT_ASSERT_DOUBLES_EQUAL(0., l, m_epsilon);
 282
 283   delete d;
 284 }
 285
 286 void
 287 diffractometerTest::ComputeAngles()
 288 {
 289   Diffractometer *d = new Diffractometer_Eulerian4C();
 290
 291   CPPUNIT_ASSERT_THROW(d->computeAngles(1., 1., 1.), HKLException);
 292
 293   d->setCurrentMode("Bissector");
 294   CPPUNIT_ASSERT_THROW(d->computeAngles(1., 1., 1.), HKLException);
 295
 296   d->setWaveLength(1.);
 297   //d->setIncidentBeamDirection(1., 0., 0.);
 298   CPPUNIT_ASSERT_THROW(d->computeAngles(1., 1., 1.), HKLException);
 299   CPPUNIT_ASSERT_THROW(d->computeAngles(0., 0., 0.), HKLException);
 300
 301   d->addNewCrystal("crystal1");
 302   d->setCurrentCrystal("crystal1");
 303   CPPUNIT_ASSERT_THROW(d->computeAngles(1., 1., 1.), HKLException);
 304
 305   d->setCrystalLattice("crystal1", 1., 1., 1.,
 306                        90.*m_degToRad, 90.*m_degToRad, 90.*m_degToRad );
 307
 308   d->setAxeAngle("2theta", 60.*m_degToRad);
 309   d->setAxeAngle("omega", 30.*m_degToRad);
 310   d->setAxeAngle("chi", 0.);
 311   d->setAxeAngle("phi", 90.*m_degToRad);
 312   d->addCrystalReflection("crystal1", 1., 0., 0., Reflection::Best, true);
 313
 314   d->setAxeAngle("phi", 180.*m_degToRad);
 315   d->addCrystalReflection("crystal1", 0., 1., 0., Reflection::Best, true);
 316   d->computeU();
 317
 318   CPPUNIT_ASSERT_NO_THROW(d->computeAngles(1., 0., 0.));
 319
 320   CPPUNIT_ASSERT_DOUBLES_EQUAL(60*m_degToRad, d->getAxeAngle("2theta"), m_epsilon);
 321   CPPUNIT_ASSERT_DOUBLES_EQUAL(30*m_degToRad, d->getAxeAngle("omega"), m_epsilon);
 322   CPPUNIT_ASSERT_DOUBLES_EQUAL(0, d->getAxeAngle("chi"), m_epsilon);
 323   CPPUNIT_ASSERT_DOUBLES_EQUAL(90*m_degToRad, d->getAxeAngle("phi"), m_epsilon);
 324
 325   delete d;
 326 }
 327
 328 void
 329 diffractometerTest::LPS()
 330 {
 331   Diffractometer *d = new Diffractometer_Eulerian4C();
 332
 333   d->setCurrentMode("Bissector");
 334
 335   d->setWaveLength(1.542);
 336   //d->setIncidentBeamDirection(1., 0., 0.);
 337
 338   d->addNewCrystal("orthorombique");
 339   d->setCurrentCrystal("orthorombique");
 340
 341   d->setCrystalLattice("orthorombique",
 342                        4.81, 8.47, 2.941,
 343                        90.*m_degToRad, 90.*m_degToRad, 90.*m_degToRad );
 344
 345   d->setAxeAngle("2theta", 30.391991*m_degToRad);
 346   d->setAxeAngle("omega", 15.195995*m_degToRad);
 347   d->setAxeAngle("chi", 90.*m_degToRad);
 348   d->setAxeAngle("phi", 0.*m_degToRad);
 349   d->addCrystalReflection("orthorombique", 0., 0., 1., Reflection::Best, true);
 350
 351   d->setAxeAngle("2theta", 10.445403*m_degToRad);
 352   d->setAxeAngle("omega", 5.2227013*m_degToRad);
 353   d->setAxeAngle("chi", 0.*m_degToRad);
 354   d->setAxeAngle("phi", 0.*m_degToRad);
 355   d->addCrystalReflection("orthorombique", 0., 1., 0., Reflection::Best, true);
 356   d->computeU();
 357
 358   CPPUNIT_ASSERT_NO_THROW(d->computeAngles(0., 1., 0.));
 359
 360   CPPUNIT_ASSERT_DOUBLES_EQUAL(10.445403*m_degToRad, d->getAxeAngle("2theta"), m_epsilon);
 361   CPPUNIT_ASSERT_DOUBLES_EQUAL(5.2227013*m_degToRad, d->getAxeAngle("omega"), m_epsilon);
 362   CPPUNIT_ASSERT_DOUBLES_EQUAL(0*m_degToRad, d->getAxeAngle("chi"), m_epsilon);
 363   CPPUNIT_ASSERT_DOUBLES_EQUAL(0*m_degToRad, d->getAxeAngle("phi"), m_epsilon);
 364   delete d;
 365 }