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; }