double CS_Total_CP(const char compound[], double E) {
struct compoundData *cd;
struct compoundDataNIST *cdn;
int i;
double rv = 0.0;
if ((cd = CompoundParser(compound)) == NULL) {
ErrorExit("CS_Total_CP: CompoundParser failed. Trying NIST compound database.");
if ((cdn = GetCompoundDataNISTByName(compound)) == NULL) {
ErrorExit("CS_Total_CP: Compound not found in NIST compound database.");
return rv;
}
else {
for (i = 0 ; i < cdn->nElements ; i++)
rv += CS_Total(cdn->Elements[i], E)*cdn->massFractions[i];
FreeCompoundDataNIST(cdn);
}
}
else {
for (i = 0 ; i < cd->nElements ; i++)
rv += CS_Total(cd->Elements[i], E)*cd->massFractions[i];
FreeCompoundData(cd);
}
return rv;
}
void compound_changed(GtkWidget * widget, gpointer data) {
char *textPtr,*textPtr2,*endPtr,*lastPtr;
struct compoundWidget *cw = (struct compoundWidget *) data;
struct compoundData cd;
double weight;
int cp_rv;
textPtr = (char *) gtk_entry_get_text(GTK_ENTRY(cw->compoundEntry));
textPtr2 = (char *) gtk_entry_get_text(GTK_ENTRY(cw->weightEntry));
weight = strtod(textPtr2, &endPtr);
cp_rv = CompoundParser(textPtr, &cd);
#if DEBUG == 1
fprintf(stdout,"weight: %lf\n",weight);
#endif
lastPtr = textPtr2 + strlen(textPtr2);
#if DEBUG == 1
fprintf(stdout,"lastPtr: %p\n",lastPtr);
fprintf(stdout,"endPtr: %p\n",endPtr);
#endif
if (widget == cw->compoundEntry) {
if (cp_rv == 1) {
gtk_widget_modify_base(widget,GTK_STATE_NORMAL,&white);
FREE_COMPOUND_DATA(cd);
}
else {
//bad value
gtk_widget_modify_base(widget,GTK_STATE_NORMAL,&red);
gtk_widget_set_sensitive(cw->okButton,FALSE);
}
if (cp_rv == 1 && lastPtr == endPtr && weight > 0.0) {
gtk_widget_set_sensitive(cw->okButton,TRUE);
}
}
else if (widget == cw->weightEntry) {
if (lastPtr == endPtr && weight > 0.0) {
gtk_widget_modify_base(widget,GTK_STATE_NORMAL,&white);
}
else {
//bad value
gtk_widget_modify_base(widget,GTK_STATE_NORMAL,&red);
gtk_widget_set_sensitive(cw->okButton,FALSE);
}
if (cp_rv == 1 && lastPtr == endPtr && weight > 0.0) {
gtk_widget_set_sensitive(cw->okButton,TRUE);
FREE_COMPOUND_DATA(cd);
}
}
}
static void add_button_clicked(GtkButton *button, XmiMsimGuiLayerDialog *dialog) {
//make entries empty and disable OK button
GtkWidget *compound_dialog = xmi_msim_gui_compound_dialog_new(GTK_WINDOW(dialog), XMI_MSIM_GUI_COMPOUND_DIALOG_TYPE_ADD);
int rv = gtk_dialog_run(GTK_DIALOG(compound_dialog));
if (rv == GTK_RESPONSE_ACCEPT) {
//something was changed
gchar *compound = xmi_msim_gui_compound_dialog_get_compound(XMI_MSIM_GUI_COMPOUND_DIALOG(compound_dialog));
gdouble compound_weight = xmi_msim_gui_compound_dialog_get_weight(XMI_MSIM_GUI_COMPOUND_DIALOG(compound_dialog));
struct compoundData *cd, *cd2, *cdsum;
cd2 = CompoundParser(compound);
//get current composition
int n_elements, *Z;
double *weight;
xmi_msim_gui_layer_dialog_get_composition(dialog, &n_elements, &Z, &weight);
if (n_elements > 0) {
xmi_layer layer = {n_elements, Z, weight, 0.0, 0.0};
//copy xmi_layer to compoundData and add current contents
cd = xmi_layer2compoundData(&layer);
//calculate sum
cdsum = add_compound_data(*cd, 1.0, *cd2, compound_weight/100.0);
xmi_msim_gui_layer_dialog_set_composition(dialog, cdsum->nElements, cdsum->Elements, cdsum->massFractions);
g_free(Z);
g_free(weight);
FreeCompoundData(cdsum);
FreeCompoundData(cd);
}
else {
//list is empty!
xmi_scale_double(cd2->massFractions, cd2->nElements, compound_weight/100.0);
if (cd2->nElements == 1) {
// if compound
double density = ElementDensity(cd2->Elements[0]);
gchar *buffer = g_strdup_printf("%f", density);
g_signal_handler_block(G_OBJECT(dialog->densityEntry), dialog->density_changed);
gtk_entry_set_text(GTK_ENTRY(dialog->densityEntry), buffer);
g_signal_handler_unblock(G_OBJECT(dialog->densityEntry), dialog->density_changed);
g_free(buffer);
}
xmi_msim_gui_layer_dialog_set_composition(dialog, cd2->nElements, cd2->Elements, cd2->massFractions);
}
FreeCompoundData(cd2);
}
gtk_widget_destroy(compound_dialog);
return;
}
float CS_Total_CP(const char compound[], float E) {
struct compoundData *cd;
int i;
double rv = 0.0;
if ((cd = CompoundParser(compound)) == NULL) {
ErrorExit("CS_Total_CP: CompoundParser error");
return 0.0;
}
for (i = 0 ; i < cd->nElements ; i++)
rv += CS_Total(cd->Elements[i], E)*cd->massFractions[i];
FreeCompoundData(cd);
return rv;
}
static void compound_changed(GtkEditable *widget, gpointer data) {
const char *textPtr,*textPtr2;
char *endPtr;
const char *lastPtr;
XmiMsimGuiCompoundDialog *dialog = (XmiMsimGuiCompoundDialog *) data;
struct compoundData *cd;
double weight;
textPtr = gtk_entry_get_text(GTK_ENTRY(dialog->compoundEntry));
textPtr2 = gtk_entry_get_text(GTK_ENTRY(dialog->weightEntry));
weight = strtod(textPtr2, &endPtr);
cd = CompoundParser(textPtr);
lastPtr = textPtr2 + strlen(textPtr2);
if (GTK_WIDGET(widget) == dialog->compoundEntry) {
if (cd) {
gtk_widget_modify_base(GTK_WIDGET(widget), GTK_STATE_NORMAL, NULL);
}
else {
//bad value
gtk_widget_modify_base(GTK_WIDGET(widget), GTK_STATE_NORMAL, &red);
gtk_widget_set_sensitive(gtk_dialog_get_widget_for_response(GTK_DIALOG(dialog), GTK_RESPONSE_ACCEPT), FALSE);
}
if (cd && lastPtr == endPtr && weight > 0.0) {
gtk_widget_set_sensitive(gtk_dialog_get_widget_for_response(GTK_DIALOG(dialog), GTK_RESPONSE_ACCEPT), TRUE);
}
}
else if (GTK_WIDGET(widget) == dialog->weightEntry) {
if (lastPtr == endPtr && weight > 0.0) {
gtk_widget_modify_base(GTK_WIDGET(widget), GTK_STATE_NORMAL, NULL);
}
else {
//bad value
gtk_widget_modify_base(GTK_WIDGET(widget), GTK_STATE_NORMAL, &red);
gtk_widget_set_sensitive(gtk_dialog_get_widget_for_response(GTK_DIALOG(dialog), GTK_RESPONSE_ACCEPT), FALSE);
}
if (cd && lastPtr == endPtr && weight > 0.0) {
gtk_widget_set_sensitive(gtk_dialog_get_widget_for_response(GTK_DIALOG(dialog), GTK_RESPONSE_ACCEPT), TRUE);
}
}
if (cd)
FreeCompoundData(cd);
}
void dialog_buttons_clicked_cb (GtkDialog *dialog, gint response_id, gpointer data) {
struct compoundWidget *cw = (struct compoundWidget *) data;
struct compoundData *cd, *cd2, *cdsum;
char *textPtr;
double weight;
double density, thickness;
int i;
GtkTreeIter iter;
char buffer[512];
#if DEBUG == 1
fprintf(stdout,"Entering dialog_buttons_clicked_cb\n");
#endif
if (response_id == GTK_RESPONSE_REJECT) {
gtk_widget_hide_all(GTK_WIDGET(dialog));
}
else if (response_id == GTK_RESPONSE_ACCEPT) {
//update
if (cw->kind == CW_ADD) {
#if DEBUG == 1
fprintf(stdout,"Before mallocing cd2\n");
#endif
//adding something
cd2 = (struct compoundData *) malloc(sizeof(struct compoundData));
if (CompoundParser(gtk_entry_get_text(GTK_ENTRY(cw->compoundEntry)),cd2 ) != 1) {
fprintf(stdout,"compoundParser error in dialog_buttons_clicked_cb\n");
exit(1);
}
#if DEBUG == 1
fprintf(stdout,"After calling CompoundParser: compound is %s\n",gtk_entry_get_text(GTK_ENTRY(cw->compoundEntry)));
#endif
weight = strtod(gtk_entry_get_text(GTK_ENTRY(cw->weightEntry)),NULL);
#if DEBUG == 1
fprintf(stdout,"After calling CompoundParser: weight is %lf\n",weight);
#endif
if (*(cw->lw->my_layer) != NULL && (*(cw->lw->my_layer))->n_elements > 0) {
//copy xmi_layer to compoundData and add current contents
cd = xmi_layer2compoundData(*(cw->lw->my_layer) );
//calculate sum
cdsum = add_compound_data(*cd, 1.0, *cd2, weight/100.0);
density =(*(cw->lw->my_layer))->density;
thickness=(*(cw->lw->my_layer))->thickness;
xmi_free_layer(*(cw->lw->my_layer));
free( *(cw->lw->my_layer));
*(cw->lw->my_layer) = compoundData2xmi_layer (cdsum);
(*(cw->lw->my_layer))->thickness = thickness;
(*(cw->lw->my_layer))->density = density;
}
else if (*(cw->lw->my_layer) == NULL) {
*(cw->lw->my_layer) = compoundData2xmi_layer (cd2);
(*(cw->lw->my_layer))->thickness = 0.0;
(*(cw->lw->my_layer))->density = 0.0;
xmi_scale_double((*(cw->lw->my_layer))->weight,(*(cw->lw->my_layer))->n_elements, weight/100.0);
}
else if ((*(cw->lw->my_layer))->n_elements == 0) {
free( *(cw->lw->my_layer));
*(cw->lw->my_layer) = compoundData2xmi_layer (cd2);
xmi_scale_double((*(cw->lw->my_layer))->weight,(*(cw->lw->my_layer))->n_elements, weight/100.0);
}
else {
fprintf(stdout,"error in dialog_buttons_clicked_cb\n");
exit(1);
}
}
else if (cw->kind == CW_EDIT) {
weight = strtod(gtk_entry_get_text(GTK_ENTRY(cw->weightEntry)),NULL);
(*(cw->lw->my_layer))->weight[cw->index] = weight/100.0;
}
//update store
gtk_list_store_clear(cw->lw->store);
for (i = 0 ; i < (*(cw->lw->my_layer))->n_elements ; i++) {
gtk_list_store_append(cw->lw->store, &iter);
gtk_list_store_set(cw->lw->store, &iter,
SYMBOL_COLUMN, AtomicNumberToSymbol((*(cw->lw->my_layer))->Z[i]),
WEIGHT_COLUMN, (*(cw->lw->my_layer))->weight[i]*100.0,
-1
);
}
sprintf(buffer,"%g", xmi_sum_double((*(cw->lw->my_layer))->weight,(*(cw->lw->my_layer))->n_elements )*100.0);
gtk_entry_set_text(GTK_ENTRY(cw->lw->sumEntry), buffer);
gtk_widget_hide_all(GTK_WIDGET(dialog));
}
}
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;
}
