static float Jump_from_L2(int Z,float E)
{
float Factor=1.0,JumpL1,JumpL2,JumpK;
float TaoL1=0.0,TaoL2=0.0;
if( E > EdgeEnergy(Z,K_SHELL) ) {
JumpK = JumpFactor(Z,K_SHELL) ;
if( JumpK <= 0. )
return 0. ;
Factor /= JumpK ;
}
JumpL1 = JumpFactor(Z,L1_SHELL) ;
JumpL2 = JumpFactor(Z,L2_SHELL) ;
if(E>EdgeEnergy (Z,L1_SHELL)) {
if( JumpL1 <= 0.|| JumpL2 <= 0. )
return 0. ;
TaoL1 = (JumpL1-1) / JumpL1 ;
TaoL2 = (JumpL2-1) / (JumpL2*JumpL1) ;
}
else if( E > EdgeEnergy(Z,L2_SHELL) ) {
if( JumpL2 <= 0. )
return 0. ;
TaoL1 = 0. ;
TaoL2 = (JumpL2-1)/(JumpL2) ;
}
else
Factor = 0;
Factor *= (TaoL2 + TaoL1*CosKronTransProb(Z,F12_TRANS)) * FluorYield(Z,L2_SHELL) ;
return Factor;
}
static double Jump_from_L2(int Z, double E, xrl_error **error)
{
double Factor = 1.0, JumpL1, JumpL2, JumpK;
double TaoL1 = 0.0, TaoL2 = 0.0;
double edgeK = EdgeEnergy(Z, K_SHELL, NULL);
double edgeL1 = EdgeEnergy(Z, L1_SHELL, NULL);
double edgeL2 = EdgeEnergy(Z, L2_SHELL, NULL);
double ck_L12, yield;
if (E > edgeK && edgeK > 0.0) {
JumpK = JumpFactor(Z, K_SHELL, NULL);
if (JumpK == 0.0) {
xrl_set_error_literal(error, XRL_ERROR_INVALID_ARGUMENT, UNAVAILABLE_JUMP_FACTOR);
return 0.0;
}
Factor /= JumpK ;
}
JumpL1 = JumpFactor(Z, L1_SHELL, NULL);
JumpL2 = JumpFactor(Z, L2_SHELL, NULL);
if (E > edgeL1 && edgeL1 > 0.0) {
if (JumpL1 == 0.0 || JumpL2 == 0.0) {
xrl_set_error_literal(error, XRL_ERROR_INVALID_ARGUMENT, UNAVAILABLE_JUMP_FACTOR);
return 0.0;
}
TaoL1 = (JumpL1 - 1) / JumpL1 ;
TaoL2 = (JumpL2 - 1) / (JumpL2 * JumpL1) ;
}
else if (E > edgeL2 && edgeL2 > 0.0) {
if (JumpL2 == 0.0) {
xrl_set_error_literal(error, XRL_ERROR_INVALID_ARGUMENT, UNAVAILABLE_JUMP_FACTOR);
return 0.0;
}
TaoL1 = 0.0;
TaoL2 = (JumpL2 - 1) / JumpL2;
}
else {
xrl_set_error_literal(error, XRL_ERROR_INVALID_ARGUMENT, TOO_LOW_EXCITATION_ENERGY);
return 0.0;
}
ck_L12 = CosKronTransProb(Z, F12_TRANS, NULL);
if (TaoL1 > 0 && ck_L12 == 0.0) {
xrl_set_error_literal(error, XRL_ERROR_INVALID_ARGUMENT, UNAVAILABLE_CK);
return 0.0;
}
yield = FluorYield(Z, L2_SHELL, NULL);
if (yield == 0.0) {
xrl_set_error_literal(error, XRL_ERROR_INVALID_ARGUMENT, UNAVAILABLE_FLUOR_YIELD);
return 0.0;
}
Factor *= (TaoL2 + TaoL1 * ck_L12) * yield;
return Factor;
}
static float Jump_from_L3(int Z,float E )
{
float Factor=1.0,JumpL1,JumpL2,JumpL3,JumpK;
float TaoL1=0.0,TaoL2=0.0,TaoL3=0.0;
if( E > EdgeEnergy(Z,K_SHELL) ) {
JumpK = JumpFactor(Z,K_SHELL) ;
if( JumpK <= 0. )
return 0.;
Factor /= JumpK ;
}
JumpL1 = JumpFactor(Z,L1_SHELL) ;
JumpL2 = JumpFactor(Z,L2_SHELL) ;
JumpL3 = JumpFactor(Z,L3_SHELL) ;
if( E > EdgeEnergy(Z,L1_SHELL) ) {
if( JumpL1 <= 0.|| JumpL2 <= 0. || JumpL3 <= 0. )
return 0. ;
TaoL1 = (JumpL1-1) / JumpL1 ;
TaoL2 = (JumpL2-1) / (JumpL2*JumpL1) ;
TaoL3 = (JumpL3-1) / (JumpL3*JumpL2*JumpL1) ;
}
else if( E > EdgeEnergy(Z,L2_SHELL) ) {
if( JumpL2 <= 0. || JumpL3 <= 0. )
return 0. ;
TaoL1 = 0. ;
TaoL2 = (JumpL2-1) / (JumpL2) ;
TaoL3 = (JumpL3-1) / (JumpL3*JumpL2) ;
}
else if( E > EdgeEnergy(Z,L3_SHELL) ) {
TaoL1 = 0. ;
TaoL2 = 0. ;
if( JumpL3 <= 0. )
return 0. ;
TaoL3 = (JumpL3-1) / JumpL3 ;
}
else
Factor = 0;
Factor *= (TaoL3 + TaoL2 * CosKronTransProb(Z,F23_TRANS) +
TaoL1 * (CosKronTransProb(Z,F13_TRANS) + CosKronTransProb(Z,FP13_TRANS)
+ CosKronTransProb(Z,F12_TRANS) * CosKronTransProb(Z,F23_TRANS))) ;
Factor *= (FluorYield(Z,L3_SHELL) ) ;
return Factor;
}
static float Jump_from_L1(int Z,float E)
{
float Factor=1.0,JumpL1,JumpK;
if( E > EdgeEnergy(Z,K_SHELL) ) {
JumpK = JumpFactor(Z,K_SHELL) ;
if( JumpK <= 0. )
return 0. ;
Factor /= JumpK ;
}
if (E > EdgeEnergy(Z, L1_SHELL)) {
JumpL1 = JumpFactor(Z, L1_SHELL);
if (JumpL1 <= 0.0) return 0.0;
Factor *= ((JumpL1-1)/JumpL1) * FluorYield(Z, L1_SHELL);
}
else
return 0.;
return Factor;
}
static double Jump_from_L1(int Z, double E, xrl_error **error)
{
double Factor = 1.0, JumpL1, JumpK;
double edgeK = EdgeEnergy(Z, K_SHELL, NULL);
double edgeL1 = EdgeEnergy(Z, L1_SHELL, NULL);
double yield;
if (E > edgeK && edgeK > 0.0) {
JumpK = JumpFactor(Z, K_SHELL, NULL);
if (JumpK == 0.0) {
xrl_set_error_literal(error, XRL_ERROR_INVALID_ARGUMENT, UNAVAILABLE_JUMP_FACTOR);
return 0.0;
}
Factor /= JumpK ;
}
if (E > edgeL1 && edgeL1 > 0.0) {
JumpL1 = JumpFactor(Z, L1_SHELL, NULL);
if (JumpL1 == 0.0) {
xrl_set_error_literal(error, XRL_ERROR_INVALID_ARGUMENT, UNAVAILABLE_JUMP_FACTOR);
return 0.0;
}
yield = FluorYield(Z, L1_SHELL, NULL);
if (yield == 0.0) {
xrl_set_error_literal(error, XRL_ERROR_INVALID_ARGUMENT, UNAVAILABLE_FLUOR_YIELD);
return 0.0;
}
Factor *= ((JumpL1 - 1) / JumpL1) * yield;
}
else {
xrl_set_error_literal(error, XRL_ERROR_INVALID_ARGUMENT, TOO_LOW_EXCITATION_ENERGY);
return 0.0;
}
return Factor;
}
float LineEnergy(int Z, int line)
{
float line_energy;
float lE[50],rr[50];
float tmp=0.0,tmp1=0.0,tmp2=0.0;
int i;
int temp_line;
if (Z<1 || Z>ZMAX) {
ErrorExit("Z out of range in function LineEnergy");
return 0;
}
if (line>=KA_LINE && line<LA_LINE) {
if (line == KA_LINE) {
for (i = KL1; i <= KL3 ; i++) {
lE[i] = LineEnergy_arr[Z][i];
rr[i] = RadRate_arr[Z][i];
tmp1+=rr[i];
tmp+=lE[i]*rr[i];
if (lE[i]<0.0 || rr[i]<0.0) {
ErrorExit("Line not available in function LineEnergy");
return 0;
}
}
}
else if (line == KB_LINE) {
for (i = KM1; i < KP5; i++) {
lE[i] = LineEnergy_arr[Z][i];
rr[i] = RadRate_arr[Z][i];
tmp1+=rr[i];
tmp+=lE[i]*rr[i];
if (lE[i]<0.0 || rr[i]<0.0) {
ErrorExit("Line not available in function LineEnergy");
return 0;
}
}
}
if (tmp1>0) return tmp/tmp1; else return 0.0;
}
if (line == LA_LINE) {
temp_line = L3M5_LINE;
tmp1=CS_FluorLine(Z, temp_line,EdgeEnergy(Z,L3_SHELL)+0.1);
tmp2=tmp1;
tmp=LineEnergy(Z,temp_line)*tmp1;
temp_line = L3M4_LINE;
tmp1=CS_FluorLine(Z, temp_line,EdgeEnergy(Z,L3_SHELL)+0.1);
tmp2+=tmp1;
tmp+=LineEnergy(Z,temp_line)*tmp1 ;
if (tmp2>0) return tmp/tmp2; else return 0.0;
}
else if (line == LB_LINE) {
temp_line = L2M4_LINE; /* b1 */
tmp1=CS_FluorLine(Z, temp_line,EdgeEnergy(Z,L2_SHELL)+0.1);
tmp2=tmp1;
tmp=LineEnergy(Z,temp_line)*tmp1;
temp_line = L3N5_LINE; /* b2 */
tmp1=CS_FluorLine(Z, temp_line,EdgeEnergy(Z,L3_SHELL)+0.1);
tmp2+=tmp1;
tmp+=LineEnergy(Z,temp_line)*tmp1 ;
temp_line = L1M3_LINE; /* b3 */
tmp1=CS_FluorLine(Z, temp_line,EdgeEnergy(Z,L1_SHELL)+0.1);
tmp2+=tmp1;
tmp+=LineEnergy(Z,temp_line)*tmp1 ;
temp_line = L1M2_LINE; /* b4 */
tmp1=CS_FluorLine(Z, temp_line,EdgeEnergy(Z,L1_SHELL)+0.1);
tmp2+=tmp1;
tmp+=LineEnergy(Z,temp_line)*tmp1 ;
temp_line = L3O3_LINE; /* b5 */
tmp1=CS_FluorLine(Z, temp_line,EdgeEnergy(Z,L3_SHELL)+0.1);
tmp2+=tmp1;
tmp+=LineEnergy(Z,temp_line)*tmp1 ;
temp_line = L3O4_LINE; /* b5 */
tmp1=CS_FluorLine(Z, temp_line,EdgeEnergy(Z,L3_SHELL)+0.1);
tmp2+=tmp1;
tmp+=LineEnergy(Z,temp_line)*tmp1 ;
temp_line = L3N1_LINE; /* b6 */
tmp1=CS_FluorLine(Z, temp_line,EdgeEnergy(Z,L3_SHELL)+0.1);
tmp2+=tmp1;
tmp+=LineEnergy(Z,temp_line)*tmp1 ;
if (tmp2>0) return tmp/tmp2; else return 0.0;
}
/*
* special cases for composed lines
*/
else if (line == L1N67_LINE) {
return (LineEnergy(Z, L1N6_LINE)+LineEnergy(Z,L1N7_LINE))/2.0;
}
else if (line == L1O45_LINE) {
return (LineEnergy(Z, L1O4_LINE)+LineEnergy(Z,L1O5_LINE))/2.0;
}
else if (line == L1P23_LINE) {
return (LineEnergy(Z, L1P2_LINE)+LineEnergy(Z,L1P3_LINE))/2.0;
}
else if (line == L2P23_LINE) {
return (LineEnergy(Z, L2P2_LINE)+LineEnergy(Z,L2P3_LINE))/2.0;
}
else if (line == L3O45_LINE) {
return (LineEnergy(Z, L3O4_LINE)+LineEnergy(Z,L3O5_LINE))/2.0;
}
else if (line == L3P23_LINE) {
return (LineEnergy(Z, L3P2_LINE)+LineEnergy(Z,L3P3_LINE))/2.0;
}
else if (line == L3P45_LINE) {
return (LineEnergy(Z, L3P4_LINE)+LineEnergy(Z,L3P5_LINE))/2.0;
}
line = -line - 1;
if (line<0 || line>=LINENUM) {
ErrorExit("Line not available in function LineEnergy");
return 0;
}
line_energy = LineEnergy_arr[Z][line];
if (line_energy < 0.) {
ErrorExit("Line not available in function LineEnergy");
return 0;
}
return line_energy;
}
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;
}
static double Jump_from_L3(int Z, double E, xrl_error **error)
{
double Factor=1.0, JumpL1, JumpL2, JumpL3, JumpK;
double TaoL1=0.0, TaoL2=0.0, TaoL3=0.0;
double edgeK = EdgeEnergy(Z, K_SHELL, NULL);
double edgeL1 = EdgeEnergy(Z, L1_SHELL, NULL);
double edgeL2 = EdgeEnergy(Z, L2_SHELL, NULL);
double edgeL3 = EdgeEnergy(Z, L3_SHELL, NULL);
double ck_L23, ck_L13, ck_LP13, ck_L12;
double yield;
if (E > edgeK && edgeK > 0.0) {
JumpK = JumpFactor(Z, K_SHELL, NULL);
if (JumpK == 0.0) {
xrl_set_error_literal(error, XRL_ERROR_INVALID_ARGUMENT, UNAVAILABLE_JUMP_FACTOR);
return 0.0;
}
Factor /= JumpK ;
}
JumpL1 = JumpFactor(Z, L1_SHELL, NULL);
JumpL2 = JumpFactor(Z, L2_SHELL, NULL);
JumpL3 = JumpFactor(Z, L3_SHELL, NULL);
if (E > edgeL1 && edgeL1 > 0.0) {
if (JumpL1 == 0.0 || JumpL2 == 0.0 || JumpL3 == 0.0) {
xrl_set_error_literal(error, XRL_ERROR_INVALID_ARGUMENT, UNAVAILABLE_JUMP_FACTOR);
return 0.0;
}
TaoL1 = (JumpL1 - 1) / JumpL1 ;
TaoL2 = (JumpL2 - 1) / (JumpL2 * JumpL1) ;
TaoL3 = (JumpL3 - 1) / (JumpL3 * JumpL2 * JumpL1) ;
}
else if (E > edgeL2 && edgeL2 > 0.0) {
if (JumpL2 == 0.0 || JumpL3 == 0.0) {
xrl_set_error_literal(error, XRL_ERROR_INVALID_ARGUMENT, UNAVAILABLE_JUMP_FACTOR);
return 0.0;
}
TaoL1 = 0.0;
TaoL2 = (JumpL2 - 1) / (JumpL2) ;
TaoL3 = (JumpL3 - 1) / (JumpL3 * JumpL2) ;
}
else if (E > edgeL3 && edgeL3 > 0.0) {
TaoL1 = 0.0;
TaoL2 = 0.0;
if (JumpL3 == 0.0) {
xrl_set_error_literal(error, XRL_ERROR_INVALID_ARGUMENT, UNAVAILABLE_JUMP_FACTOR);
return 0.0;
}
TaoL3 = (JumpL3 - 1) / JumpL3 ;
}
else {
xrl_set_error_literal(error, XRL_ERROR_INVALID_ARGUMENT, TOO_LOW_EXCITATION_ENERGY);
return 0.0;
}
ck_L23 = CosKronTransProb(Z, F23_TRANS, NULL);
ck_L13 = CosKronTransProb(Z, F13_TRANS, NULL);
ck_LP13 = CosKronTransProb(Z, FP13_TRANS, NULL);
ck_L12 = CosKronTransProb(Z, F12_TRANS, NULL);
if (TaoL2 > 0.0 && ck_L23 == 0.0) {
xrl_set_error_literal(error, XRL_ERROR_INVALID_ARGUMENT, UNAVAILABLE_CK);
return 0.0;
}
if (TaoL1 > 0.0 && (ck_L13 + ck_LP13 == 0.0 || ck_L12 == 0.0 || ck_L23 == 0.0)) {
xrl_set_error_literal(error, XRL_ERROR_INVALID_ARGUMENT, UNAVAILABLE_CK);
return 0.0;
}
Factor *= TaoL3 + TaoL2 * ck_L23 + TaoL1 * (ck_L13 + ck_LP13 + ck_L12 * ck_L23);
yield = FluorYield(Z, L3_SHELL, NULL);
if (yield == 0.0) {
xrl_set_error_literal(error, XRL_ERROR_INVALID_ARGUMENT, UNAVAILABLE_FLUOR_YIELD);
return 0.0;
}
Factor *= yield;
return Factor;
}
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;
}
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 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;
}
