int main()
{
double th1_deg = 45;
int th2_deg;
double E=50, E1, Erc, Ecc;
double RhoAl=2.7;
double SAl = 0.01;
double PAbsR, PAbsC, PAbsRC, PAbsCC;
double d1=20, r1=0.2, d2=10, r2=0.1, Omega1, A1, Omega2, A2;
double th1, th2;
double PR, PC, P1;
double PRRa, PRCa, PCRa, PCCa;
XRayInit();
th1 = th1_deg*PI/180;
A1 = PI*r1*r1;
Omega1 = A1/d1/d1;
PAbsR = exp(-1.19*2.*(0.0805*CS_Total(1,E) + 0.5999*CS_Total(6,E) +
0.3196*CS_Total(8,E)));
E1 = ComptonEnergy(E, th1);
PAbsC = exp(-1.19*2.*(0.0805*CS_Total(1,E1) + 0.5999*CS_Total(6,E1) +
0.3196*CS_Total(8,E1)));
PR = RhoAl*SAl*DCSP_Rayl(13, E, th1, PI/2)*Omega1*PAbsR;
PC = RhoAl*SAl*DCSP_Compt(13, E, th1, PI/2)*Omega1*PAbsC;
A2 = PI*r2*r2;
Omega2 = A2/d2/d2;
for (th2_deg=-90; th2_deg<=90; th2_deg+=1) {
if(th2_deg==0) th2=1e-5;
else th2 = fabs(PI/180*th2_deg);
Erc = ComptonEnergy(E, th2);
PAbsRC = exp(-1.19*2.*(0.0805*CS_Total(1,Erc) + 0.5999*CS_Total(6,Erc) +
0.3196*CS_Total(8,Erc)));
Ecc = ComptonEnergy(E1, th2);
PAbsCC = exp(-1.19*2.*(0.0805*CS_Total(1,Ecc) + 0.5999*CS_Total(6,Ecc) +
0.3196*CS_Total(8,Ecc)));
PRRa = PR*RhoAl*SAl*DCSP_Rayl(13, E, th2, PI/2)*Omega2*PAbsR;
PRCa = PR*RhoAl*SAl*DCSP_Compt(13, E, th2, PI/2)*Omega2*PAbsRC;
PCRa = PC*RhoAl*SAl*DCSP_Rayl(13, E1, th2, PI/2)*Omega2*PAbsC;
PCCa = PC*RhoAl*SAl*DCSP_Compt(13, E1, th2, PI/2)*Omega2*PAbsCC;
P1 = 1e10*(PRRa+PRCa+PCRa+PCCa);
printf("%d\t%g\n", th2_deg, P1);
}
return 0;
}
int main(void)
{
int i,j;
XRayInit();
f = fopen(OUTFILE, "w");
if(f == NULL) {
perror("file open");
}
fprintf(f, "/* File created from program in pr_data.c\n");
fprintf(f, "// Do not directly modify this file.*/\n\n");
fprintf(f, "#include \"xraylib-defs.h\"\n\n");
fprintf(f, "struct MendelElement MendelArray[MENDEL_MAX] = \n");
print_mendelvec(MENDEL_MAX, MendelArray);
fprintf(f, "struct MendelElement MendelArraySorted[MENDEL_MAX] = \n");
print_mendelvec(MENDEL_MAX, MendelArraySorted);
Crystal_Struct* crystal;
Crystal_Atom* atom;
for (i = 0; i < Crystal_arr.n_crystal; i++) {
crystal = &Crystal_arr.crystal[i];
fprintf(f, "Crystal_Atom __atoms_%s[%i] = {", crystal->name, crystal->n_atom);
for (j = 0; j < crystal->n_atom; j++) {
if (j % 2 == 0) fprintf(f, "\n ");
atom = &crystal->atom[j];
fprintf(f, "{%i, %f, %f, %f, %f}, ", atom->Zatom, atom->fraction, atom->x, atom->y, atom->z);
}
fprintf (f, "\n};\n\n");
}
fprintf(f, "Crystal_Struct __Crystal_arr[CRYSTALARRAY_MAX] = {\n");
for (i = 0; i < Crystal_arr.n_crystal; i++) {
crystal = &Crystal_arr.crystal[i];
fprintf(f, " {\"%s\", %f, %f, %f, %f, %f, %f, %f, %i, __atoms_%s},\n", crystal->name,
crystal->a, crystal->b, crystal->c, crystal->alpha, crystal->beta, crystal->gamma,
crystal->volume, crystal->n_atom, crystal->name);
}
fprintf (f, "};\n\n");
fprintf(f, "Crystal_Array Crystal_arr = {%i, %i, __Crystal_arr};\n\n", Crystal_arr.n_crystal, Crystal_arr.n_alloc);
fprintf(f, "float AtomicWeight_arr[ZMAX+1] =\n");
print_floatvec(ZMAX+1, AtomicWeight_arr);
fprintf(f, ";\n\n");
fprintf(f, "float EdgeEnergy_arr[ZMAX+1][SHELLNUM] = {\n");
PR_MATF(ZMAX+1, SHELLNUM, EdgeEnergy_arr);
fprintf(f, "float AtomicLevelWidth_arr[ZMAX+1][SHELLNUM] = {\n");
PR_MATF(ZMAX+1, SHELLNUM, AtomicLevelWidth_arr);
fprintf(f, "float LineEnergy_arr[ZMAX+1][LINENUM] = {\n");
PR_MATF(ZMAX+1, LINENUM, LineEnergy_arr);
fprintf(f, "float FluorYield_arr[ZMAX+1][SHELLNUM] = {\n");
PR_MATF(ZMAX+1, SHELLNUM, FluorYield_arr);
fprintf(f, "float JumpFactor_arr[ZMAX+1][SHELLNUM] = {\n");
PR_MATF(ZMAX+1, SHELLNUM, JumpFactor_arr);
fprintf(f, "float CosKron_arr[ZMAX+1][TRANSNUM] = {\n");
PR_MATF(ZMAX+1, TRANSNUM, CosKron_arr);
fprintf(f, "float RadRate_arr[ZMAX+1][LINENUM] = {\n");
PR_MATF(ZMAX+1, LINENUM, RadRate_arr);
PR_NUMVEC1D(NE_Photo, "NE_Photo");
PR_DYNMATF(NE_Photo, E_Photo_arr, "E_Photo_arr");
PR_DYNMATF(NE_Photo, CS_Photo_arr, "CS_Photo_arr");
PR_DYNMATF(NE_Photo, CS_Photo_arr2, "CS_Photo_arr2");
PR_NUMVEC1D(NE_Rayl, "NE_Rayl");
PR_DYNMATF(NE_Rayl, E_Rayl_arr, "E_Rayl_arr");
PR_DYNMATF(NE_Rayl, CS_Rayl_arr, "CS_Rayl_arr");
PR_DYNMATF(NE_Rayl, CS_Rayl_arr2, "CS_Rayl_arr2");
PR_NUMVEC1D(NE_Compt, "NE_Compt");
PR_DYNMATF(NE_Compt, E_Compt_arr, "E_Compt_arr");
PR_DYNMATF(NE_Compt, CS_Compt_arr, "CS_Compt_arr");
PR_DYNMATF(NE_Compt, CS_Compt_arr2, "CS_Compt_arr2");
PR_NUMVEC1D(Nq_Rayl, "Nq_Rayl");
PR_DYNMATF(Nq_Rayl, q_Rayl_arr, "q_Rayl_arr");
PR_DYNMATF(Nq_Rayl, FF_Rayl_arr, "FF_Rayl_arr");
PR_DYNMATF(Nq_Rayl, FF_Rayl_arr2, "FF_Rayl_arr2");
PR_NUMVEC1D(Nq_Compt, "Nq_Compt");
PR_DYNMATF(Nq_Compt, q_Compt_arr, "q_Compt_arr");
PR_DYNMATF(Nq_Compt, SF_Compt_arr, "SF_Compt_arr");
PR_DYNMATF(Nq_Compt, SF_Compt_arr2, "SF_Compt_arr2");
PR_NUMVEC1D(NE_Fi, "NE_Fi");
PR_DYNMATF(NE_Fi, E_Fi_arr, "E_Fi_arr");
PR_DYNMATF(NE_Fi, Fi_arr, "Fi_arr");
PR_DYNMATF(NE_Fi, Fi_arr2, "Fi_arr2");
PR_NUMVEC1D(NE_Fii, "NE_Fii");
PR_DYNMATF(NE_Fii, E_Fii_arr, "E_Fii_arr");
PR_DYNMATF(NE_Fii, Fii_arr, "Fii_arr");
PR_DYNMATF(NE_Fii, Fii_arr2, "Fii_arr2");
fprintf(f, "float Electron_Config_Kissel[ZMAX+1][SHELLNUM_K] = {\n");
PR_MATF(ZMAX+1, SHELLNUM_K, Electron_Config_Kissel);
fprintf(f, "double EdgeEnergy_Kissel[ZMAX+1][SHELLNUM_K] = {\n");
PR_MATD(ZMAX+1, SHELLNUM_K, EdgeEnergy_Kissel);
PR_NUMVEC1D(NE_Photo_Total_Kissel, "NE_Photo_Total_Kissel");
PR_DYNMATD(NE_Photo_Total_Kissel,E_Photo_Total_Kissel,"E_Photo_Total_Kissel");
PR_DYNMATD(NE_Photo_Total_Kissel,Photo_Total_Kissel,"Photo_Total_Kissel");
PR_DYNMATD(NE_Photo_Total_Kissel,Photo_Total_Kissel2,"Photo_Total_Kissel2");
fprintf(f, "int NE_Photo_Partial_Kissel[ZMAX+1][SHELLNUM_K] = {\n");
PR_MATI(ZMAX+1, SHELLNUM_K, NE_Photo_Partial_Kissel);
PR_DYNMAT_3DD_K(NE_Photo_Partial_Kissel, E_Photo_Partial_Kissel, "E_Photo_Partial_Kissel");
PR_DYNMAT_3DD_K(NE_Photo_Partial_Kissel, Photo_Partial_Kissel, "Photo_Partial_Kissel");
PR_DYNMAT_3DD_K(NE_Photo_Partial_Kissel, Photo_Partial_Kissel2, "Photo_Partial_Kissel2");
PR_NUMVEC1D(NShells_ComptonProfiles, "NShells_ComptonProfiles");
PR_NUMVEC1D(Npz_ComptonProfiles, "Npz_ComptonProfiles");
PR_DYNMATD(NShells_ComptonProfiles,UOCCUP_ComptonProfiles,"UOCCUP_ComptonProfiles");
PR_DYNMATD(Npz_ComptonProfiles,pz_ComptonProfiles,"pz_ComptonProfiles");
PR_DYNMATD(Npz_ComptonProfiles,Total_ComptonProfiles,"Total_ComptonProfiles");
PR_DYNMATD(Npz_ComptonProfiles,Total_ComptonProfiles2,"Total_ComptonProfiles2");
PR_DYNMAT_3DD_C(Npz_ComptonProfiles, NShells_ComptonProfiles, UOCCUP_ComptonProfiles, Partial_ComptonProfiles,"Partial_ComptonProfiles");
PR_DYNMAT_3DD_C(Npz_ComptonProfiles, NShells_ComptonProfiles, UOCCUP_ComptonProfiles, Partial_ComptonProfiles2,"Partial_ComptonProfiles2");
fprintf(f, "double Auger_Transition_Total[ZMAX+1][SHELLNUM_A] = {\n");
PR_MATD(ZMAX+1, SHELLNUM_A, Auger_Transition_Total);
fprintf(f, "double Auger_Transition_Individual[ZMAX+1][AUGERNUM] = {\n");
PR_MATD(ZMAX+1, AUGERNUM, Auger_Transition_Individual);
fclose(f);
return 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;
}
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;
}