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;
}
}
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;
}
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);
}
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;
}
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;
}