Exemplo n.º 1
0
double CS_FluorLine_Kissel_no_Cascade(int Z, int line, double E, xrl_error **error) {

  if (Z < 1 || Z > ZMAX) {
    xrl_set_error_literal(error, XRL_ERROR_INVALID_ARGUMENT, Z_OUT_OF_RANGE);
    return 0.0;
  }

  if (E <= 0.0) {
    xrl_set_error_literal(error, XRL_ERROR_INVALID_ARGUMENT, NEGATIVE_ENERGY);
    return 0.0;
  }

  if (line >= KN5_LINE && line <= KB_LINE) {
    /*
     * K lines -> never cascade effect!
     */
    double cs, yield, rr;
    cs = CS_Photo_Partial(Z, K_SHELL, E, error);
    if (cs == 0.0)
      return 0.0;
    yield = FluorYield(Z, K_SHELL, error);
    if (yield == 0.0)
      return 0.0;
    rr = RadRate(Z, line, error);
    if (rr == 0.0)
      return 0.0;
    return cs * yield * rr;
  }
  else if (line>=L1P5_LINE && line<=L1M1_LINE) {
    /*
     * L1 lines
     */
    double yield, rr;
    double PL1 = PL1_pure_kissel(Z, E, error);
    if (PL1 == 0.0)
      return 0.0;
    yield = FluorYield(Z, L1_SHELL, error);
    if (yield == 0.0)
      return 0.0;
    rr = RadRate(Z, line, error);
    if (rr == 0.0)
      return 0.0;
    return PL1 * yield * rr;
  }
  else if (line >= L2Q1_LINE && line <= L2M1_LINE) {
    /*
     * L2 lines
     */
    double PL2, yield, rr;
    {
      double PL1 = PL1_pure_kissel(Z, E, NULL);
      PL2 = PL2_pure_kissel(Z, E, PL1, error);
    }
    if (PL2 == 0.0)
      return 0.0;
    yield = FluorYield(Z, L2_SHELL, error);
    if (yield == 0.0)
      return 0.0;
    rr = RadRate(Z, line, error);
    if (rr == 0.0)
      return 0.0;
    return PL2 * yield * rr;
  }
  else if (line >= L3Q1_LINE && line <= L3M1_LINE) {
    /*
     * L3 lines
     */
    double PL3, yield, rr;
    {
      double PL1, PL2;
      PL1 = PL1_pure_kissel(Z, E, NULL);
      PL2 = PL2_pure_kissel(Z, E, PL1, NULL);
      PL3 = PL3_pure_kissel(Z, E, PL1, PL2, error);
    }
    if (PL3 == 0.0)
      return 0.0;
    yield = FluorYield(Z, L3_SHELL, error);
    if (yield == 0.0)
      return 0.0;
    rr = RadRate(Z, line, error);
    if (rr == 0.0)
      return 0.0;
    return PL3 * yield * rr;
  }
  else if (line == LA_LINE) {
    double rv = CS_FluorLine_Kissel_no_Cascade(Z, L3M4_LINE, E, NULL) + CS_FluorLine_Kissel_no_Cascade(Z, L3M5_LINE, E, NULL);
    if (rv == 0.0)
      xrl_set_error_literal(error, XRL_ERROR_INVALID_ARGUMENT, TOO_LOW_EXCITATION_ENERGY);
    return rv; 
  }
  else if (line == LB_LINE) {
    double rv = 0.0;
    int i;
    for (i = 0 ; i < sizeof(LB_LINE_MACROS)/sizeof(LB_LINE_MACROS[0]) ; i++)
      rv += CS_FluorLine_Kissel_no_Cascade(Z, LB_LINE_MACROS[i], E, NULL);
    if (rv == 0.0)
      xrl_set_error_literal(error, XRL_ERROR_INVALID_ARGUMENT, TOO_LOW_EXCITATION_ENERGY);
    return rv; 
  }
  else if (line >= M1P5_LINE && line <= M1N1_LINE) {
    /*
     * M1 lines
     */
    double PM1, yield, rr;
    PM1 = PM1_pure_kissel(Z, E, error);
    if (PM1 == 0.0)
      return 0.0;
    yield = FluorYield(Z, M1_SHELL, error);
    if (yield == 0.0)
      return 0.0;
    rr = RadRate(Z, line, error);
    if (rr == 0.0)
      return 0.0;
    return PM1 * yield * rr;
  }
  else if (line >= M2P5_LINE && line <= M2N1_LINE) {
    /*
     * M2 lines
     */
    double PM2, yield, rr;
    {
      double PM1 = PM1_pure_kissel(Z, E, NULL);
      PM2 = PM2_pure_kissel(Z, E, PM1, error);
    }
    if (PM2 == 0.0)
      return 0.0;
    yield = FluorYield(Z, M2_SHELL, error);
    if (yield == 0.0)
      return 0.0;
    rr = RadRate(Z, line, error);
    if (rr == 0.0)
      return 0.0;
    return PM2 * yield * rr;
  }
  else if (line >= M3Q1_LINE && line <= M3N1_LINE) {
    /*
     * M3 lines
     */
    double PM3, yield, rr;
    {
      double PM1, PM2;
      PM1 = PM1_pure_kissel(Z, E, NULL);
      PM2 = PM2_pure_kissel(Z, E, PM1, NULL);
      PM3 = PM3_pure_kissel(Z, E, PM1, PM2, error);
    }
    if (PM3 == 0.0)
      return 0.0;
    yield = FluorYield(Z, M3_SHELL, error);
    if (yield == 0.0)
      return 0.0;
    rr = RadRate(Z, line, error);
    if (rr == 0.0)
      return 0.0;
    return PM3 * yield * rr;
  }
  else if (line >= M4P5_LINE && line <= M4N1_LINE) {
    /*
     * M4 lines
     */
    double PM4, yield, rr;
    {
      double PM1, PM2, PM3;
      PM1 = PM1_pure_kissel(Z, E, NULL);
      PM2 = PM2_pure_kissel(Z, E, PM1, NULL);
      PM3 = PM3_pure_kissel(Z, E, PM1, PM2, NULL);
      PM4 = PM4_pure_kissel(Z, E, PM1, PM2, PM3, error);
    }
    if (PM4 == 0.0)
      return 0.0;
    yield = FluorYield(Z, M4_SHELL, error);
    if (yield == 0.0)
      return 0.0;
    rr = RadRate(Z, line, error);
    if (rr == 0.0)
      return 0.0;
    return PM4 * yield * rr;
  }
  else if (line >= M5P5_LINE && line <= M5N1_LINE) {
    /*
     * M5 lines
     */
    double PM5, yield, rr;
    {
      double PM1, PM2, PM3, PM4;
      PM1 = PM1_pure_kissel(Z, E, NULL);
      PM2 = PM2_pure_kissel(Z, E, PM1, NULL);
      PM3 = PM3_pure_kissel(Z, E, PM1, PM2, NULL);
      PM4 = PM4_pure_kissel(Z, E, PM1, PM2, PM3, NULL);
      PM5 = PM5_pure_kissel(Z, E, PM1, PM2, PM3, PM4, error);
    }
    if (PM5 == 0.0)
      return 0.0;
    yield = FluorYield(Z, M5_SHELL, error);
    if (yield == 0.0)
      return 0.0;
    rr = RadRate(Z, line, error);
    if (rr == 0.0)
      return 0.0;
    return PM5 * yield * rr;
  }
  else {
    xrl_set_error_literal(error, XRL_ERROR_INVALID_ARGUMENT, INVALID_LINE);
    return 0.0;
  }  
}
Exemplo n.º 2
0
double CS_FluorLine(int Z, int line, double E, xrl_error **error)
{
  double JumpK;
  double cs_line, Factor = 1.0;

  if (Z < 1 || Z > ZMAX) {
    xrl_set_error_literal(error, XRL_ERROR_INVALID_ARGUMENT, Z_OUT_OF_RANGE);
    return 0.0;
  }

  if (E <= 0.0) {
    xrl_set_error_literal(error, XRL_ERROR_INVALID_ARGUMENT, NEGATIVE_ENERGY);
    return 0.0;
  }

  if (line >= KN5_LINE && line <= KB_LINE) {
    double edgeK = EdgeEnergy(Z, K_SHELL, error);
    double cs, rr;
    if (E > edgeK && edgeK > 0.0) {
      double yield;
      JumpK = JumpFactor(Z, K_SHELL, error);
      if (JumpK == 0.0) {
	return 0.0;
      }
      yield = FluorYield(Z, K_SHELL, error);
      if (yield == 0.0) {
	return 0.0;
      }
      Factor = ((JumpK - 1)/JumpK) * yield;
    }
    else if (edgeK == 0.0) {
      return 0.0;
    }
    else {
      xrl_set_error_literal(error, XRL_ERROR_INVALID_ARGUMENT, TOO_LOW_EXCITATION_ENERGY);
      return 0.0;
    }

    cs = CS_Photo(Z, E, error);
    if (cs == 0.0) {
      return 0.0;
    }

    rr = RadRate(Z, line, error);
    if (rr == 0.0) {
      return 0.0;
    }

    cs_line = cs * Factor * rr;
  }
  else if ((line <= L1L2_LINE && line >= L3Q1_LINE) || line == LA_LINE) {
    double cs, rr;
    cs = CS_Photo(Z, E, error);
    if (cs == 0.0) {
      return 0.0;
    }

    rr = RadRate(Z, line, error);
    if (rr == 0.0) {
      return 0.0;
    }

    if (line >= L1P5_LINE && line <= L1L2_LINE) {
      Factor = Jump_from_L1(Z, E, error);
    }
    else if (line >= L2Q1_LINE && line <= L2L3_LINE)  {
      Factor = Jump_from_L2(Z, E, error);
    }
    /*
     * it's safe to use LA_LINE since it's only composed of 2 L3-lines
     */
    else if ((line >= L3Q1_LINE && line <= L3M1_LINE) || line == LA_LINE) {
      Factor = Jump_from_L3(Z, E, error);
    }
    if (Factor == 0.0) {
      return 0.0;
    }
    cs_line = cs * Factor * rr;
  }
  else if (line == LB_LINE) {
    /*
     * b1->b17
     */
    double cs;
    cs_line = Jump_from_L2(Z, E, NULL) * (RadRate(Z, L2M4_LINE, NULL) + RadRate(Z, L2M3_LINE, NULL)) +
      Jump_from_L3(Z, E, NULL) * (RadRate(Z, L3N5_LINE, NULL) + RadRate(Z, L3O4_LINE, NULL) + RadRate(Z, L3O5_LINE, NULL) + RadRate(Z, L3O45_LINE, NULL) + RadRate(Z, L3N1_LINE, NULL) + RadRate(Z, L3O1_LINE, NULL) + RadRate(Z, L3N6_LINE, NULL) + RadRate(Z, L3N7_LINE, NULL) + RadRate(Z, L3N4_LINE, NULL)) +
      Jump_from_L1(Z, E, NULL) * (RadRate(Z, L1M3_LINE, NULL) + RadRate(Z, L1M2_LINE, NULL) + RadRate(Z, L1M5_LINE, NULL) + RadRate(Z, L1M4_LINE, NULL));

    if (cs_line == 0.0) {
      xrl_set_error_literal(error, XRL_ERROR_INVALID_ARGUMENT, TOO_LOW_EXCITATION_ENERGY);
      return 0.0;
    }
    cs = CS_Photo(Z, E, error);
    if (cs == 0.0) {
      return 0.0;
    }
    cs_line *= cs;
  }
  else {
    xrl_set_error_literal(error, XRL_ERROR_INVALID_ARGUMENT, INVALID_LINE);
    return 0.0;
  }
  
  
  return cs_line;
}            
Exemplo n.º 3
0
float CS_FluorLine(int Z, int line, float E)
{
  float JumpK;
  float cs_line, Factor = 1.;

  if (Z<1 || Z>ZMAX) {
    ErrorExit("Z out of range in function CS_FluorLine");
    return 0;
  }

  if (E <= 0.) {
    ErrorExit("Energy <=0 in function CS_FluorLine");
    return 0;
  }

  if (line>=KN5_LINE && line<=KB_LINE) {
    if (E > EdgeEnergy(Z, K_SHELL)) {
      JumpK = JumpFactor(Z, K_SHELL);
      if (JumpK <= 0.)
	return 0.;
      Factor = ((JumpK-1)/JumpK) * FluorYield(Z, K_SHELL);
    }
    else
      return 0.;                               
    cs_line = CS_Photo(Z, E) * Factor * RadRate(Z, line) ;
  }

  else if (line>=L1P5_LINE && line<=L1L2_LINE) {
	Factor=Jump_from_L1(Z,E);
	cs_line = CS_Photo(Z, E) * Factor * RadRate(Z, line) ;
  }
  
  else if (line>=L2Q1_LINE && line<=L2L3_LINE)  {
	Factor=Jump_from_L2(Z,E);
	cs_line = CS_Photo(Z, E) * Factor * RadRate(Z, line) ;
  }
  /*
   * it's safe to use LA_LINE since it's only composed of 2 L3-lines
   */
  else if ((line>=L3Q1_LINE && line<=L3M1_LINE) || line==LA_LINE) {
	Factor=Jump_from_L3(Z,E);
	cs_line = CS_Photo(Z, E) * Factor * RadRate(Z, line) ;
  }
  else if (line==LB_LINE) {
   	/*
	 * b1->b17
	 */
   	cs_line=Jump_from_L2(Z,E)*(RadRate(Z,L2M4_LINE)+RadRate(Z,L2M3_LINE))+
		   Jump_from_L3(Z,E)*(RadRate(Z,L3N5_LINE)+RadRate(Z,L3O4_LINE)+RadRate(Z,L3O5_LINE)+RadRate(Z,L3O45_LINE)+RadRate(Z,L3N1_LINE)+RadRate(Z,L3O1_LINE)+RadRate(Z,L3N6_LINE)+RadRate(Z,L3N7_LINE)+RadRate(Z,L3N4_LINE)) +
		   Jump_from_L1(Z,E)*(RadRate(Z,L1M3_LINE)+RadRate(Z,L1M2_LINE)+RadRate(Z,L1M5_LINE)+RadRate(Z,L1M4_LINE));
   	cs_line*=CS_Photo(Z, E);
  }

  else {
    ErrorExit("Line not allowed in function CS_FluorLine");
    return 0;
  }
  
  
  return (cs_line);
}            
Exemplo n.º 4
0
int main()
{
  struct compoundData cdtest;
  int i;
  XRayInit();
  //if something goes wrong, the test will end with EXIT_FAILURE
  //SetHardExit(1);

  std::printf("Example of C++ program using xraylib\n");
  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 (CompoundParser("Ca(HCO3)2",&cdtest) == 0)
	return 1;
  std::printf("Ca(HCO3)2 contains %i atoms and %i elements\n",cdtest.nAtomsAll,cdtest.nElements);
  for (i = 0 ; i < cdtest.nElements ; i++)
    std::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;

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

  FREE_COMPOUND_DATA(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("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));

  /* 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");

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

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

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

  float 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);

  Complex 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);

  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);
  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);


  std::printf ("\n--------------------------- END OF XRLEXAMPLE6 -------------------------------\n");
  return 0;
}
Exemplo n.º 5
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;
}