int getXRayCS (int mode, double massThickness)
{
int i, Z=0;
float energy_keV;
double cosThetaIn;
if (verbose > 3) { fprintf(stdout, "getXRayCS: targetFormula = %s\n", targetFormula); }
if (mode > 9 ) { Z = SymbolToAtomicNumber ( targetFormula ); }
if (verbose > 2) {
fprintf(stdout, "\n Index PhotonEnergy TotalCS PhotoCS coherentCS incohrentCS");
if ( mode==2 || mode==12 ) { fprintf(stdout, " Transmission Absorption ");
} else if ( mode==4 || mode==14 ) { fprintf(stdout, " Transmission Absorption FrontTEY(QE) BackTEY(QE) TEY(QE) ");
}
fprintf(stdout, "\n (eV) (cm2/g) (cm2/g) (cm2/g) (cm2/g) ");
}
cosThetaIn = cos(thetaIn * degToRad);
for ( i = 0; i < npts; i++ ) {
energy_keV = 0.001 * energy[i];
if ( mode < 10 ) {
total[i] = CS_Total_CP ( targetFormula, energy_keV );
photo[i] = CS_Photo_CP ( targetFormula, energy_keV );
rayleigh[i] = CS_Rayl_CP ( targetFormula, energy_keV );
compton[i] = CS_Compt_CP ( targetFormula, energy_keV );
} else {
total[i] = CS_Total ( Z, energy_keV );
photo[i] = CS_Photo ( Z, energy_keV );
rayleigh[i] = CS_Rayl ( Z, energy_keV );
compton[i] = CS_Compt ( Z, energy_keV );
}
if (verbose>2) { fprintf(stdout, "\n %4d %10.1f %12.4g %10.4g %12.4g %12.4g", i, energy[i], total[i], photo[i], rayleigh[i], compton[i]); }
if ( mode==2 || mode==4 || mode==12 || mode==14 ) {
transmission [i] = exp(-1.0 * massThickness * total[i] / cosThetaIn );
absorption[i] = 1.0 - transmission[i];
if (verbose>2) { fprintf(stdout, " %12.4f %12.4g", transmission[i], absorption[i]); }
if ( mode==4 || mode==14 ) {
eYieldFront[i] = teyEfficiency * energy[i] * total[i] / cosThetaIn ; /* Front surface total electron yield */
eYieldBack[i] = teyEfficiency * energy[i] * total[i] / cosThetaIn * transmission [i]; /* Back surface total electron yield */
electronYield[i] = eYieldFront[i] + eYieldBack[i];
if (verbose>2) { fprintf(stdout, "%12.4g %12.4g %12.4g", eYieldFront[i], eYieldBack[i], electronYield[i] ); }
}
}
}
if (verbose)
fprintf(stdout, "\n");
return 0;
}
/**********************************************************
getRefraction ()
This function retrieve the x-ray index of refraction and
Atomic scattering factors f1 and f2
***********************************************************/
int getRefraction (int mode)
{
int i, Z=0;
float energy_keV;
complex cosThetaIn, sinThetaIn, cosThetaOut, n, sAmpReflect, pAmpReflect;
if (verbose > 3) { fprintf(stdout, "getRefraction: targetFormula = %s\n", targetFormula); }
if (verbose > 2) {
if ( mode==1 ) {
fprintf(stdout, "\n Index PhotonEnergy delta beta");
} else if ( mode==6 ) {
fprintf(stdout, "\n Index PhotonEnergy delta beta Refelectivity");
} else { fprintf(stdout, "\n Index PhotonEnergy f1 f2");
}
fprintf(stdout, "\n (eV) ");
}
cosThetaIn = cos(thetaIn * degToRad);
sinThetaIn = sin(thetaIn * degToRad);
if (mode > 9 ) { Z = SymbolToAtomicNumber ( targetFormula ); }
for ( i = 0; i < npts; i++ ) {
energy_keV = 0.001 * energy[i];
if ( mode < 10 ) { /* Compound target */
RefracIndexRe[i] = Refractive_Index_Re ( targetFormula, energy_keV, targetDensity );
RefracIndexIm[i] = Refractive_Index_Im ( targetFormula, energy_keV, targetDensity );
delta[i] = 1.0 - RefracIndexRe[i];
beta[i] = RefracIndexIm[i];
if (verbose>2) { fprintf(stdout, "\n %4d %12.1f %12.4g %12.4g", i, energy[i], delta[i], beta[i]); }
if ( mode==6 ) { /* Mirror reflectivity */
n = RefracIndexRe[i] + RefracIndexIm[i] * _Complex_I;
cosThetaOut = csqrt(n * n - sinThetaIn * sinThetaIn) / n;
sAmpReflect = ( cosThetaIn - n * cosThetaOut ) / (cosThetaIn + n * cosThetaOut );
pAmpReflect = ( cosThetaOut - n * cosThetaIn ) / (cosThetaOut + n * cosThetaIn );
reflectivity[i] = 0.5 * (1.0 + polarization) * cabs(pAmpReflect * pAmpReflect) + 0.5 * (1.0 - polarization) * cabs(sAmpReflect * sAmpReflect);
// fprintf(stdout, "\n n = %f,%f, determ = %f, %f", n, determ);
// fprintf(stdout, "\n sAmpReflect = %f, %f, pAmpReflect = %f, %f, reflectivity = %f", sAmpReflect, pAmpReflect, reflectivity[i]);
if (verbose>2) { fprintf(stdout, "%12.4g", reflectivity[i]); }
}
} else { /* Atomic scattering factor */
ScattFactor1[i] = Z + Fi( Z, energy_keV );
ScattFactor2[i] = - Fii(Z, energy_keV );
if (verbose>2) { fprintf(stdout, "\n %4d %12.1f %12.4g %12.4g", i, energy[i], ScattFactor1[i], ScattFactor2[i]); }
}
}
fprintf(stdout, "\n");
return 0;
}
int getAtomicXRayCS_Kissel (int shellID)
{
int i, Z;
float energy_keV;
Z = SymbolToAtomicNumber ( targetFormula );
edgeEnergy = 0.0;
fluorYield = 1.0;
jumpFactor = 1.0;
levelWidth = 0.0;
electronConfig = Z;
if (verbose > 3) {
fprintf(stdout, "getAtomicXRayCS: Z = %d\n", Z);
fprintf(stdout, "getAtomicXRayCS_Kissel: shellID = %d\n", shellID);
if (verbose>2) { fprintf(stdout, "Index PhotonEnergy TotalCS PhotoCS coherentCS incohrentCS \n"); }
}
if (shellID <= 30 && shellID >= 0) {
edgeEnergy = 1000.0 * EdgeEnergy(Z, shellID);
fluorYield = FluorYield(Z, shellID);
jumpFactor = JumpFactor(Z, shellID);
electronConfig = ElectronConfig(Z, shellID);
levelWidth = AtomicLevelWidth(Z, shellID);
for ( i = 0; i < npts; i++ ) {
energy_keV = 0.001 * energy[i];
if ( energy[i] > edgeEnergy ) {
photo[i] = CS_Photo_Partial (Z, shellID, energy_keV);
} else {
photo[i] = 0.0;
}
total[i] = 0.0;
rayleigh[i] = 0.0;
compton[i] = 0.0;
if (verbose>2) { fprintf(stdout, "%4d %12.1f %12.4g %12.4g %12.4g %12.4g \n", i, energy[i], total[i], photo[i], rayleigh[i], compton[i]); }
}
} else if (shellID > 99) {
for ( i = 0; i < npts; i++ ) {
energy_keV = 0.001 * energy[i];
total[i] = CS_Total_Kissel ( Z, energy_keV );
photo[i] = CS_Photo_Total ( Z, energy_keV );
rayleigh[i] = CS_Rayl ( Z, energy_keV );
compton[i] = CS_Compt ( Z, energy_keV );
if (verbose>2) { fprintf(stdout, "%4d %12.1f %12.4g %12.4g %12.4g %12.4g \n", i, energy[i], total[i], photo[i], rayleigh[i], compton[i]); }
}
} else {
for ( i = 0; i < npts; i++ ) {
energy_keV = 0.001 * energy[i];
photo[i] = CS_Photo ( Z, energy_keV );
total[i] = CS_Total ( Z, energy_keV );
rayleigh[i] = CS_Rayl ( Z, energy_keV );
compton[i] = CS_Compt ( Z, energy_keV );
if (verbose>2) { fprintf(stdout, "%4d %12.1f %12.4g %12.4g %12.4g %12.4g \n", i, energy[i], total[i], photo[i], rayleigh[i], compton[i]); }
}
}
if (verbose > 1) {
fprintf(stdout, "edgeEnergy = %f, fluorYield = %f, jumpFactor = %f,", edgeEnergy, fluorYield, jumpFactor);
fprintf(stdout, " electronConfig = %f, levelWidth = %f \n", electronConfig, levelWidth);
}
return 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;
}
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;
}
