예제 #1
0
static void xmi_msim_gui_layer_dialog_set_composition(XmiMsimGuiLayerDialog *dialog, int n_elements, int *Z, double *weight) {
  GtkTreeIter iter;
  GtkListStore *store = GTK_LIST_STORE(gtk_tree_view_get_model(GTK_TREE_VIEW(dialog->compositionTreeView)));
  gtk_list_store_clear(store);
  int i;
  for (i = 0 ; i < n_elements ; i++) {
    gtk_list_store_append(store, &iter);
    char *symbol = AtomicNumberToSymbol(Z[i]);
    gtk_list_store_set(store, &iter,
      SYMBOL_COLUMN, symbol,
      WEIGHT_COLUMN, weight[i] * 100.0,
      ELEMENT_COLUMN, Z[i],
      -1);
    xrlFree(symbol);
  }
  gchar *buffer = g_strdup_printf("<span weight=\"bold\">%lg</span>", xmi_sum_double(weight, n_elements) * 100.0);
  gtk_label_set_markup(GTK_LABEL(dialog->sumLabel), buffer);
  if (n_elements == 0) {
    gtk_dialog_set_response_sensitive(GTK_DIALOG(dialog), GTK_RESPONSE_ACCEPT, FALSE);
    gtk_widget_set_sensitive(dialog->addToCatalogButton, FALSE);
  }
  else {
    const char *textPtr = gtk_entry_get_text(GTK_ENTRY(dialog->densityEntry));
    const char *textPtr2 = gtk_entry_get_text(GTK_ENTRY(dialog->thicknessEntry));
    double density = g_ascii_strtod(textPtr, NULL);
    double thickness = g_ascii_strtod(textPtr2, NULL);
    if (density > 0.0 && thickness > 0.0) {
      gtk_dialog_set_response_sensitive(GTK_DIALOG(dialog), GTK_RESPONSE_ACCEPT, TRUE);
      gtk_widget_set_sensitive(dialog->addToCatalogButton, TRUE);
    }
  }
  g_free(buffer);
}
예제 #2
0
int main()
{
  struct compoundData *cdtest;
  int i;
  XRayInit();
  SetErrorMessages(0);
  //if something goes wrong, the test will end with EXIT_FAILURE
  //SetHardExit(1);

  std::printf("Example of C++ program using xraylib\n");
  std::printf("Density of pure Al: %f g/cm3\n", ElementDensity(13));
  std::printf("Ca K-alpha Fluorescence Line Energy: %f\n",
	 LineEnergy(20,KA_LINE));
  std::printf("Fe partial photoionization cs of L3 at 6.0 keV: %f\n",CS_Photo_Partial(26,L3_SHELL,6.0));
  std::printf("Zr L1 edge energy: %f\n",EdgeEnergy(40,L1_SHELL));
  std::printf("Pb Lalpha XRF production cs at 20.0 keV (jump approx): %f\n",CS_FluorLine(82,LA_LINE,20.0));
  std::printf("Pb Lalpha XRF production cs at 20.0 keV (Kissel): %f\n",CS_FluorLine_Kissel(82,LA_LINE,20.0));
  std::printf("Bi M1N2 radiative rate: %f\n",RadRate(83,M1N2_LINE));
  std::printf("U M3O3 Fluorescence Line Energy: %f\n",LineEnergy(92,M3O3_LINE));
  //parser test for Ca(HCO3)2 (calcium bicarbonate)
  if ((cdtest = CompoundParser("Ca(HCO3)2")) == NULL)
	return 1;
  std::printf("Ca(HCO3)2 contains %g atoms, %i elements and has a molar mass of %g g/mol\n", cdtest->nAtomsAll, cdtest->nElements, cdtest->molarMass);
  for (i = 0 ; i < cdtest->nElements ; i++)
    std::printf("Element %i: %f %% and %g atoms\n", cdtest->Elements[i], cdtest->massFractions[i]*100.0, cdtest->nAtoms[i]);

  FreeCompoundData(cdtest);

  //parser test for SiO2 (quartz)
  if ((cdtest = CompoundParser("SiO2")) == NULL)
	return 1;
  std::printf("SiO2 contains %g atoms, %i elements and has a molar mass of %g g/mol\n", cdtest->nAtomsAll, cdtest->nElements, cdtest->molarMass);
  for (i = 0 ; i < cdtest->nElements ; i++)
    std::printf("Element %i: %f %% and %g atoms\n", cdtest->Elements[i], cdtest->massFractions[i]*100.0, cdtest->nAtoms[i]);


  FreeCompoundData(cdtest);

  std::printf("Ca(HCO3)2 Rayleigh cs at 10.0 keV: %f\n",CS_Rayl_CP("Ca(HCO3)2",10.0f) );

  std::printf("CS2 Refractive Index at 10.0 keV : %f - %f i\n",Refractive_Index_Re("CS2",10.0f,1.261f),Refractive_Index_Im("CS2",10.0f,1.261f));
  std::printf("C16H14O3 Refractive Index at 1 keV : %f - %f i\n",Refractive_Index_Re("C16H14O3",1.0f,1.2f),Refractive_Index_Im("C16H14O3",1.0f,1.2f));
  std::printf("SiO2 Refractive Index at 5 keV : %f - %f i\n",Refractive_Index_Re("SiO2",5.0f,2.65f),Refractive_Index_Im("SiO2",5.0f,2.65f));
  std::printf("Compton profile for Fe at pz = 1.1 : %f\n",ComptonProfile(26,1.1f));
  std::printf("M5 Compton profile for Fe at pz = 1.1 : %f\n",ComptonProfile_Partial(26,M5_SHELL,1.1f));
  std::printf("K atomic level width for Fe: %f\n", AtomicLevelWidth(26,K_SHELL));
  std::printf("M1->M5 Coster-Kronig transition probability for Au : %f\n",CosKronTransProb(79,FM15_TRANS));
  std::printf("L1->L3 Coster-Kronig transition probability for Fe : %f\n",CosKronTransProb(26,FL13_TRANS));
  std::printf("Au Ma1 XRF production cs at 10.0 keV (Kissel): %f\n", CS_FluorLine_Kissel(79,MA1_LINE,10.0f));
  std::printf("Au Mb XRF production cs at 10.0 keV (Kissel): %f\n", CS_FluorLine_Kissel(79,MB_LINE,10.0f));
  std::printf("Au Mg XRF production cs at 10.0 keV (Kissel): %f\n", CS_FluorLine_Kissel(79,MG_LINE,10.0f));

  std::printf("Bi L2-M5M5 Auger non-radiative rate: %f\n",AugerRate(86,L2_M5M5_AUGER));
  std::printf("Bi L3 Auger yield: %f\n", AugerYield(86, L3_SHELL));

  std::printf("Sr anomalous scattering factor Fi at 10.0 keV: %f\n", Fi(38, 10.0));
  std::printf("Sr anomalous scattering factor Fii at 10.0 keV: %f\n", Fii(38, 10.0));
 
  char *symbol = AtomicNumberToSymbol(26);
  std::printf("Symbol of element 26 is: %s\n",symbol);
  xrlFree(symbol);

  std::printf("Number of element Fe is: %i\n",SymbolToAtomicNumber("Fe"));

  std::printf("Pb Malpha XRF production cs at 20.0 keV with cascade effect: %f\n",CS_FluorLine_Kissel(82,MA1_LINE,20.0));
  std::printf("Pb Malpha XRF production cs at 20.0 keV with radiative cascade effect: %f\n",CS_FluorLine_Kissel_Radiative_Cascade(82,MA1_LINE,20.0));
  std::printf("Pb Malpha XRF production cs at 20.0 keV with non-radiative cascade effect: %f\n",CS_FluorLine_Kissel_Nonradiative_Cascade(82,MA1_LINE,20.0));
  std::printf("Pb Malpha XRF production cs at 20.0 keV without cascade effect: %f\n",CS_FluorLine_Kissel_no_Cascade(82,MA1_LINE,20.0));

  std::printf("Al mass energy-absorption cs at 20.0 keV: %f\n", CS_Energy(13, 20.0));
  std::printf("Pb mass energy-absorption cs at 40.0 keV: %f\n", CS_Energy(82, 40.0));
  std::printf("CdTe mass energy-absorption cs at 40.0 keV: %f\n", CS_Energy_CP("CdTe", 40.0));

  /* Si Crystal structure */

  Crystal_Struct* cryst = Crystal_GetCrystal("Si", NULL);
  if (cryst == NULL) return 1;
  std::printf ("Si unit cell dimensions are %f %f %f\n", cryst->a, cryst->b, cryst->c);
  std::printf ("Si unit cell angles are %f %f %f\n", cryst->alpha, cryst->beta, cryst->gamma);
  std::printf ("Si unit cell volume is %f\n", cryst->volume);
  std::printf ("Si atoms at:\n");
  std::printf ("   Z  fraction    X        Y        Z\n");
  Crystal_Atom* atom;
  for (i = 0; i < cryst->n_atom; i++) {
    atom = &cryst->atom[i];
    std::printf ("  %3i %f %f %f %f\n", atom->Zatom, atom->fraction, atom->x, atom->y, atom->z);
  }

  /* Si diffraction parameters */

  std::printf ("\nSi111 at 8 KeV. Incidence at the Bragg angle:\n");

  double energy = 8;
  double debye_temp_factor = 1.0;
  double rel_angle = 1.0;

  double bragg = Bragg_angle (cryst, energy, 1, 1, 1);
  std::printf ("  Bragg angle: Rad: %f Deg: %f\n", bragg, bragg*180/PI);

  double q = Q_scattering_amplitude (cryst, energy, 1, 1, 1, rel_angle);
  std::printf ("  Q Scattering amplitude: %f\n", q);

  double f0, fp, fpp;
  Atomic_Factors (14, energy, q, debye_temp_factor, &f0, &fp, &fpp);
  std::printf ("  Atomic factors (Z = 14) f0, fp, fpp: %f, %f, i*%f\n", f0, fp, fpp);

  xrlComplex FH, F0;
  FH = Crystal_F_H_StructureFactor (cryst, energy, 1, 1, 1, debye_temp_factor, rel_angle);
  std::printf ("  FH(1,1,1) structure factor: (%f, %f)\n", FH.re, FH.im);

  F0 = Crystal_F_H_StructureFactor (cryst, energy, 0, 0, 0, debye_temp_factor, rel_angle);
  std::printf ("  F0=FH(0,0,0) structure factor: (%f, %f)\n", F0.re, F0.im);



  /* Diamond diffraction parameters */

  cryst = Crystal_GetCrystal("Diamond", NULL);

  std::printf ("\nDiamond 111 at 8 KeV. Incidence at the Bragg angle:\n");

  bragg = Bragg_angle (cryst, energy, 1, 1, 1);
  std::printf ("  Bragg angle: Rad: %f Deg: %f\n", bragg, bragg*180/PI);

  q = Q_scattering_amplitude (cryst, energy, 1, 1, 1, rel_angle);
  std::printf ("  Q Scattering amplitude: %f\n", q);

  Atomic_Factors (6, energy, q, debye_temp_factor, &f0, &fp, &fpp);
  std::printf ("  Atomic factors (Z = 6) f0, fp, fpp: %f, %f, i*%f\n", f0, fp, fpp);

  FH = Crystal_F_H_StructureFactor (cryst, energy, 1, 1, 1, debye_temp_factor, rel_angle);
  std::printf ("  FH(1,1,1) structure factor: (%f, %f)\n", FH.re, FH.im);

  F0 = Crystal_F_H_StructureFactor (cryst, energy, 0, 0, 0, debye_temp_factor, rel_angle);
  std::printf ("  F0=FH(0,0,0) structure factor: (%f, %f)\n", F0.re, F0.im);

  xrlComplex FHbar = Crystal_F_H_StructureFactor (cryst, energy, -1, -1, -1, debye_temp_factor, rel_angle);
  double dw = 1e10 * 2 * (R_E / cryst->volume) * (KEV2ANGST * KEV2ANGST/ (energy * energy)) *
                                                  std::sqrt(c_abs(c_mul(FH, FHbar))) / PI / std::sin(2*bragg);
  std::printf ("  Darwin width: %f micro-radians\n", 1e6*dw);

  /* Alpha Quartz diffraction parameters */

  cryst = Crystal_GetCrystal("AlphaQuartz", NULL);

  std::printf ("\nAlpha Quartz 020 at 8 KeV. Incidence at the Bragg angle:\n");

  bragg = Bragg_angle (cryst, energy, 0, 2, 0);
  std::printf ("  Bragg angle: Rad: %f Deg: %f\n", bragg, bragg*180/PI);

  q = Q_scattering_amplitude (cryst, energy, 0, 2, 0, rel_angle);
  std::printf ("  Q Scattering amplitude: %f\n", q);

  Atomic_Factors (8, energy, q, debye_temp_factor, &f0, &fp, &fpp);
  std::printf ("  Atomic factors (Z = 8) f0, fp, fpp: %f, %f, i*%f\n", f0, fp, fpp);

  FH = Crystal_F_H_StructureFactor (cryst, energy, 0, 2, 0, debye_temp_factor, rel_angle);
  std::printf ("  FH(0,2,0) structure factor: (%f, %f)\n", FH.re, FH.im);

  F0 = Crystal_F_H_StructureFactor (cryst, energy, 0, 0, 0, debye_temp_factor, rel_angle);
  std::printf ("  F0=FH(0,0,0) structure factor: (%f, %f)\n", F0.re, F0.im);

  /* Muscovite diffraction parameters */

  cryst = Crystal_GetCrystal("Muscovite", NULL);

  std::printf ("\nMuscovite 331 at 8 KeV. Incidence at the Bragg angle:\n");

  bragg = Bragg_angle (cryst, energy, 3, 3, 1);
  std::printf ("  Bragg angle: Rad: %f Deg: %f\n", bragg, bragg*180/PI);

  q = Q_scattering_amplitude (cryst, energy, 3, 3, 1, rel_angle);
  std::printf ("  Q Scattering amplitude: %f\n", q);

  Atomic_Factors (19, energy, q, debye_temp_factor, &f0, &fp, &fpp);
  std::printf ("  Atomic factors (Z = 19) f0, fp, fpp: %f, %f, i*%f\n", f0, fp, fpp);

  FH = Crystal_F_H_StructureFactor (cryst, energy, 3, 3, 1, debye_temp_factor, rel_angle);
  std::printf ("  FH(3,3,1) structure factor: (%f, %f)\n", FH.re, FH.im);

  F0 = Crystal_F_H_StructureFactor (cryst, energy, 0, 0, 0, debye_temp_factor, rel_angle);
  std::printf ("  F0=FH(0,0,0) structure factor: (%f, %f)\n", F0.re, F0.im);

  char **crystals;
  crystals = Crystal_GetCrystalsList(NULL, NULL);
  std::printf ("List of available crystals:\n");
  for (i = 0 ; crystals[i] != NULL ; i++) {
  	std::printf ("  Crystal %i: %s\n", i, crystals[i]);
	xrlFree(crystals[i]);
  }
  xrlFree(crystals);
  std::printf ("\n");

  /* compoundDataNIST tests */
  struct compoundDataNIST *cdn;
  cdn = GetCompoundDataNISTByName("Uranium Monocarbide");
  std::printf ("Uranium Monocarbide\n");
  std::printf ("  Name: %s\n", cdn->name);
  std::printf ("  Density: %lf g/cm3\n", cdn->density);
  for (i = 0 ; i < cdn->nElements ; i++) {
    	std::printf("  Element %i: %lf %%\n",cdn->Elements[i],cdn->massFractions[i]*100.0);
  }

  FreeCompoundDataNIST(cdn);
  cdn = NULL;

  cdn = GetCompoundDataNISTByIndex(NIST_COMPOUND_BRAIN_ICRP);
  std::printf ("NIST_COMPOUND_BRAIN_ICRP\n");
  std::printf ("  Name: %s\n", cdn->name);
  std::printf ("  Density: %lf g/cm3\n", cdn->density);
  for (i = 0 ; i < cdn->nElements ; i++) {
    	std::printf("  Element %i: %lf %%\n",cdn->Elements[i],cdn->massFractions[i]*100.0);
  }

  FreeCompoundDataNIST(cdn);
  cdn = NULL;

  char **nistCompounds = GetCompoundDataNISTList(NULL);
  std::printf ("List of available NIST compounds:\n");
  for (i = 0 ; nistCompounds[i] != NULL ; i++) {
  	std::printf ("  Compound %i: %s\n", i, nistCompounds[i]);
	xrlFree(nistCompounds[i]);
  }
  xrlFree(nistCompounds);

  std::printf ("\n");

  /* radioNuclideData tests */
  struct radioNuclideData *rnd;
  rnd = GetRadioNuclideDataByName("109Cd");
  std::printf ("109Cd\n");
  std::printf ("  Name: %s\n", rnd->name);
  std::printf ("  Z: %i\n", rnd->Z);
  std::printf ("  A: %i\n", rnd->A);
  std::printf ("  N: %i\n", rnd->N);
  std::printf ("  Z_xray: %i\n", rnd->Z_xray);
  std::printf ("  X-rays:\n");
  for (i = 0 ; i < rnd->nXrays ; i++)
  	std::printf ("  %f keV -> %f\n", LineEnergy(rnd->Z_xray, rnd->XrayLines[i]), rnd->XrayIntensities[i]);
  std::printf ("  Gamma rays:\n");
  for (i = 0 ; i < rnd->nGammas ; i++)
  	std::printf ("  %f keV -> %f\n", rnd->GammaEnergies[i], rnd->GammaIntensities[i]);

  FreeRadioNuclideData(rnd);

  rnd = GetRadioNuclideDataByIndex(RADIO_NUCLIDE_125I);
  std::printf ("RADIO_NUCLIDE_125I\n");
  std::printf ("  Name: %s\n", rnd->name);
  std::printf ("  Z: %i\n", rnd->Z);
  std::printf ("  A: %i\n", rnd->A);
  std::printf ("  N: %i\n", rnd->N);
  std::printf ("  Z_xray: %i\n", rnd->Z_xray);
  std::printf ("  X-rays:\n");
  for (i = 0 ; i < rnd->nXrays ; i++)
  	std::printf ("  %f keV -> %f\n", LineEnergy(rnd->Z_xray, rnd->XrayLines[i]), rnd->XrayIntensities[i]);
  std::printf ("  Gamma rays:\n");
  for (i = 0 ; i < rnd->nGammas ; i++)
  	std::printf ("  %f keV -> %f\n", rnd->GammaEnergies[i], rnd->GammaIntensities[i]);

  FreeRadioNuclideData(rnd);

  char **radioNuclides;
  radioNuclides = GetRadioNuclideDataList(NULL);
  std::printf ("List of available radionuclides:\n");
  for (i = 0 ; radioNuclides[i] != NULL ; i++) {
  	std::printf ("  Radionuclide %i: %s\n", i, radioNuclides[i]);
	xrlFree(radioNuclides[i]);
  }
  xrlFree(radioNuclides);

  std::printf ("\n--------------------------- END OF XRLEXAMPLE6 -------------------------------\n");
  return 0;
}
예제 #3
0
int main()
{
  struct compoundData cdtest, cdtest1, cdtest2, *cdtest3;
  int i;
  char *symbol;
  XRayInit();
  /*if something goes wrong, the test will end with EXIT_FAILURE
  //SetHardExit(1);*/

  printf("Example of C program using xraylib\n");
  printf("Ca K-alpha Fluorescence Line Energy: %f\n",
	 LineEnergy(20,KA_LINE));
  printf("Fe partial photoionization cs of L3 at 6.0 keV: %f\n",CS_Photo_Partial(26,L3_SHELL,6.0));
  printf("Zr L1 edge energy: %f\n",EdgeEnergy(40,L1_SHELL));
  printf("Pb Lalpha XRF production cs at 20.0 keV (jump approx): %f\n",CS_FluorLine(82,LA_LINE,20.0));
  printf("Pb Lalpha XRF production cs at 20.0 keV (Kissel): %f\n",CS_FluorLine_Kissel(82,LA_LINE,20.0));
  printf("Bi M1N2 radiative rate: %f\n",RadRate(83,M1N2_LINE));
  printf("U M3O3 Fluorescence Line Energy: %f\n",LineEnergy(92,M3O3_LINE));
  /*parser test for Ca(HCO3)2 (calcium bicarbonate)*/
  if (CompoundParser("Ca(HCO3)2",&cdtest) == 0)
	return 1;
  printf("Ca(HCO3)2 contains %i atoms and %i elements\n",cdtest.nAtomsAll,cdtest.nElements);
  for (i = 0 ; i < cdtest.nElements ; i++)
    printf("Element %i: %lf %%\n",cdtest.Elements[i],cdtest.massFractions[i]*100.0);

  FREE_COMPOUND_DATA(cdtest)

  /*parser test for SiO2 (quartz)*/
  if (CompoundParser("SiO2",&cdtest) == 0)
	return 1;

  printf("SiO2 contains %i atoms and %i elements\n",cdtest.nAtomsAll,cdtest.nElements);
  for (i = 0 ; i < cdtest.nElements ; i++)
    printf("Element %i: %lf %%\n",cdtest.Elements[i],cdtest.massFractions[i]*100.0);

  FREE_COMPOUND_DATA(cdtest)

  printf("Ca(HCO3)2 Rayleigh cs at 10.0 keV: %f\n",CS_Rayl_CP("Ca(HCO3)2",10.0f) );

  printf("CS2 Refractive Index at 10.0 keV : %f - %f i\n",Refractive_Index_Re("CS2",10.0f,1.261f),Refractive_Index_Im("CS2", 10.0f, 1.261f));
  printf("C16H14O3 Refractive Index at 1 keV : %f - %f i\n",Refractive_Index_Re("C16H14O3", 1.0f, 1.2f),Refractive_Index_Im("C16H14O3", 1.0f, 1.2f));
  printf("SiO2 Refractive Index at 5 keV : %f - %f i\n",Refractive_Index_Re("SiO2", 5.0f, 2.65f),Refractive_Index_Im("SiO2",5.0f, 2.65f));

  printf("Compton profile for Fe at pz = 1.1 : %f\n",ComptonProfile(26,1.1f));
  printf("M5 Compton profile for Fe at pz = 1.1 : %f\n",ComptonProfile_Partial(26,M5_SHELL,1.1f));
  printf("M1->M5 Coster-Kronig transition probability for Au : %f\n",CosKronTransProb(79,FM15_TRANS));
  printf("L1->L3 Coster-Kronig transition probability for Fe : %f\n",CosKronTransProb(26,FL13_TRANS));
  printf("Au Ma1 XRF production cs at 10.0 keV (Kissel): %f\n", CS_FluorLine_Kissel(79,MA1_LINE,10.0f));
  printf("Au Mb XRF production cs at 10.0 keV (Kissel): %f\n", CS_FluorLine_Kissel(79,MB_LINE,10.0f));
  printf("Au Mg XRF production cs at 10.0 keV (Kissel): %f\n", CS_FluorLine_Kissel(79,MG_LINE,10.0f));

  printf("K atomic level width for Fe: %f\n", AtomicLevelWidth(26,K_SHELL));
  printf("Bi L2-M5M5 Auger non-radiative rate: %f\n",AugerRate(86,L2_M5M5_AUGER));

  if (CompoundParser("SiO2",&cdtest1) == 0)
	return 1;

  if (CompoundParser("Ca(HCO3)2",&cdtest2) == 0)
	return 1;

  cdtest3 = add_compound_data(cdtest1, 0.4, cdtest2, 0.6);
  for (i = 0 ; i < cdtest3->nElements ; i++)
    printf("Element %i: %lf %%\n",cdtest3->Elements[i],cdtest3->massFractions[i]*100.0);

  FREE_COMPOUND_DATA(*cdtest3)
  xrlFree(cdtest3);

  symbol = AtomicNumberToSymbol(26);
  printf("Symbol of element 26 is: %s\n",symbol);
  xrlFree(symbol);

  printf("Number of element Fe is: %i\n",SymbolToAtomicNumber("Fe"));

  printf("Pb Malpha XRF production cs at 20.0 keV with cascade effect: %f\n",CS_FluorLine_Kissel(82,MA1_LINE,20.0));
  printf("Pb Malpha XRF production cs at 20.0 keV with radiative cascade effect: %f\n",CS_FluorLine_Kissel_Radiative_Cascade(82,MA1_LINE,20.0));
  printf("Pb Malpha XRF production cs at 20.0 keV with non-radiative cascade effect: %f\n",CS_FluorLine_Kissel_Nonradiative_Cascade(82,MA1_LINE,20.0));
  printf("Pb Malpha XRF production cs at 20.0 keV without cascade effect: %f\n",CS_FluorLine_Kissel_no_Cascade(82,MA1_LINE,20.0));

  /* Si Crystal structure */

  Crystal_Struct* cryst = Crystal_GetCrystal("Si", NULL);
  if (cryst == NULL) return 1;
  printf ("Si unit cell dimensions are %f %f %f\n", cryst->a, cryst->b, cryst->c);
  printf ("Si unit cell angles are %f %f %f\n", cryst->alpha, cryst->beta, cryst->gamma);
  printf ("Si unit cell volume is %f\n", cryst->volume);
  printf ("Si atoms at:\n");
  printf ("   Z  fraction    X        Y        Z\n");
  Crystal_Atom* atom;
  for (i = 0; i < cryst->n_atom; i++) {
    atom = &cryst->atom[i];
    printf ("  %3i %f %f %f %f\n", atom->Zatom, atom->fraction, atom->x, atom->y, atom->z);
  } 

  /* Si diffraction parameters */

  printf ("\nSi111 at 8 KeV. Incidence at the Bragg angle:\n");

  float energy = 8;
  float debye_temp_factor = 1.0;
  float rel_angle = 1.0;

  float bragg = Bragg_angle (cryst, energy, 1, 1, 1);
  printf ("  Bragg angle: Rad: %f Deg: %f\n", bragg, bragg*180/PI);

  float q = Q_scattering_amplitude (cryst, energy, 1, 1, 1, rel_angle);
  printf ("  Q Scattering amplitude: %f\n", q);

  float f0, fp, fpp;
  Atomic_Factors (14, energy, q, debye_temp_factor, &f0, &fp, &fpp);
  printf ("  Atomic factors (Z = 14) f0, fp, fpp: %f, %f, i*%f\n", f0, fp, fpp);

  Complex FH, F0;
  FH = Crystal_F_H_StructureFactor (cryst, energy, 1, 1, 1, debye_temp_factor, rel_angle);
  printf ("  FH(1,1,1) structure factor: (%f, %f)\n", FH.re, FH.im);

  F0 = Crystal_F_H_StructureFactor (cryst, energy, 0, 0, 0, debye_temp_factor, rel_angle);
  printf ("  F0=FH(0,0,0) structure factor: (%f, %f)\n", F0.re, F0.im);



  /* Diamond diffraction parameters */

  cryst = Crystal_GetCrystal("Diamond", NULL);

  printf ("\nDiamond 111 at 8 KeV. Incidence at the Bragg angle:\n");

  bragg = Bragg_angle (cryst, energy, 1, 1, 1);
  printf ("  Bragg angle: Rad: %f Deg: %f\n", bragg, bragg*180/PI);

  q = Q_scattering_amplitude (cryst, energy, 1, 1, 1, rel_angle);
  printf ("  Q Scattering amplitude: %f\n", q);

  Atomic_Factors (6, energy, q, debye_temp_factor, &f0, &fp, &fpp);
  printf ("  Atomic factors (Z = 6) f0, fp, fpp: %f, %f, i*%f\n", f0, fp, fpp);

  FH = Crystal_F_H_StructureFactor (cryst, energy, 1, 1, 1, debye_temp_factor, rel_angle);
  printf ("  FH(1,1,1) structure factor: (%f, %f)\n", FH.re, FH.im);

  F0 = Crystal_F_H_StructureFactor (cryst, energy, 0, 0, 0, debye_temp_factor, rel_angle);
  printf ("  F0=FH(0,0,0) structure factor: (%f, %f)\n", F0.re, F0.im);

  Complex FHbar = Crystal_F_H_StructureFactor (cryst, energy, -1, -1, -1, debye_temp_factor, rel_angle);
  float dw = 1e10 * 2 * (R_E / cryst->volume) * (KEV2ANGST * KEV2ANGST/ (energy * energy)) * 
                                                  sqrt(c_abs(c_mul(FH, FHbar))) / PI / sin(2*bragg);
  printf ("  Darwin width: %f micro-radians\n", 1e6*dw);

  /* Alpha Quartz diffraction parameters */

  cryst = Crystal_GetCrystal("AlphaQuartz", NULL);

  printf ("\nAlpha Quartz 020 at 8 KeV. Incidence at the Bragg angle:\n");

  bragg = Bragg_angle (cryst, energy, 0, 2, 0);
  printf ("  Bragg angle: Rad: %f Deg: %f\n", bragg, bragg*180/PI);

  q = Q_scattering_amplitude (cryst, energy, 0, 2, 0, rel_angle);
  printf ("  Q Scattering amplitude: %f\n", q);

  Atomic_Factors (8, energy, q, debye_temp_factor, &f0, &fp, &fpp);
  printf ("  Atomic factors (Z = 8) f0, fp, fpp: %f, %f, i*%f\n", f0, fp, fpp);

  FH = Crystal_F_H_StructureFactor (cryst, energy, 0, 2, 0, debye_temp_factor, rel_angle);
  printf ("  FH(0,2,0) structure factor: (%f, %f)\n", FH.re, FH.im);

  F0 = Crystal_F_H_StructureFactor (cryst, energy, 0, 0, 0, debye_temp_factor, rel_angle);
  printf ("  F0=FH(0,0,0) structure factor: (%f, %f)\n", F0.re, F0.im);

  /* Muscovite diffraction parameters */

  cryst = Crystal_GetCrystal("Muscovite", NULL);

  printf ("\nMuscovite 331 at 8 KeV. Incidence at the Bragg angle:\n");

  bragg = Bragg_angle (cryst, energy, 3, 3, 1);
  printf ("  Bragg angle: Rad: %f Deg: %f\n", bragg, bragg*180/PI);

  q = Q_scattering_amplitude (cryst, energy, 3, 3, 1, rel_angle);
  printf ("  Q Scattering amplitude: %f\n", q);

  Atomic_Factors (19, energy, q, debye_temp_factor, &f0, &fp, &fpp);
  printf ("  Atomic factors (Z = 19) f0, fp, fpp: %f, %f, i*%f\n", f0, fp, fpp);

  FH = Crystal_F_H_StructureFactor (cryst, energy, 3, 3, 1, debye_temp_factor, rel_angle);
  printf ("  FH(3,3,1) structure factor: (%f, %f)\n", FH.re, FH.im);

  F0 = Crystal_F_H_StructureFactor (cryst, energy, 0, 0, 0, debye_temp_factor, rel_angle);
  printf ("  F0=FH(0,0,0) structure factor: (%f, %f)\n", F0.re, F0.im);


  printf ("\n--------------------------- END OF XRLEXAMPLE1 -------------------------------\n");
  return 0;
}