xraylib样例（C++版）

最新推荐文章于 2024-07-24 21:07:16 发布
最新推荐文章于 2024-07-24 21:07:16 发布
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分类专栏： Linux系统

 

#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include "xraylib.h"

using namespace std;

int main()
{
	struct compoundData *cdtest, *cdtest1, *cdtest2, *cdtest3;
	int i;
	char *symbol;
	Crystal_Struct* cryst;
	Crystal_Atom* atom;
	double energy = 8;
	double debye_temp_factor = 1.0;
	double rel_angle = 1.0;

	double bragg, q, dw;
	double f0, fp, fpp;
	xrlComplex FH, F0;
	xrlComplex FHbar;
	char **crystalNames;
	struct compoundDataNIST *cdn;
	char **nistCompounds;
	struct radioNuclideData *rnd;
	char **radioNuclides;

	XRayInit();

	printf("Example of C++ program using xraylib\n");
	printf("Density of pure Al: %f g/cm3\n", ElementDensity(13));
	printf("Ca K-alpha Fluorescence Line Energy: %f\n", LineEnergy(20, KA_LINE));
	printf("Fe partial photoionization cs of L3 at 6.0 keV: %f\n", CS_Photo_Partial(26, L3_SHELL, 6.0));
	printf("Zr L1 edge energy: %f\n", EdgeEnergy(40, L1_SHELL));
	printf("Pb Lalpha XRF production cs at 20.0 keV (jump approx): %f\n", CS_FluorLine(82, LA_LINE, 20.0));
	printf("Pb Lalpha XRF production cs at 20.0 keV (Kissel): %f\n", CS_FluorLine_Kissel(82, LA_LINE, 20.0));
	printf("Bi M1N2 radiative rate: %f\n", RadRate(83, M1N2_LINE));
	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;
	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++)
		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;

	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++)
		printf("Element %i: %f %% and %g atoms\n", cdtest->Elements[i], cdtest->massFractions[i] * 100.0, cdtest->nAtoms[i]);

	FreeCompoundData(cdtest);

	printf("Ca(HCO3)2 Rayleigh cs at 10.0 keV: %f\n", CS_Rayl_CP("Ca(HCO3)2", 10.0f));

	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));
	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));
	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));

	printf("Compton profile for Fe at pz = 1.1 : %f\n", ComptonProfile(26, 1.1f));
	printf("M5 Compton profile for Fe at pz = 1.1 : %f\n", ComptonProfile_Partial(26, M5_SHELL, 1.1f));
	printf("M1->M5 Coster-Kronig transition probability for Au : %f\n", CosKronTransProb(79, FM15_TRANS));
	printf("L1->L3 Coster-Kronig transition probability for Fe : %f\n", CosKronTransProb(26, FL13_TRANS));
	printf("Au Ma1 XRF production cs at 10.0 keV (Kissel): %f\n", CS_FluorLine_Kissel(79, MA1_LINE, 10.0f));
	printf("Au Mb XRF production cs at 10.0 keV (Kissel): %f\n", CS_FluorLine_Kissel(79, MB_LINE, 10.0f));
	printf("Au Mg XRF production cs at 10.0 keV (Kissel): %f\n", CS_FluorLine_Kissel(79, MG_LINE, 10.0f));

	printf("K atomic level width for Fe: %f\n", AtomicLevelWidth(26, K_SHELL));
	printf("Bi L2-M5M5 Auger non-radiative rate: %f\n", AugerRate(86, L2_M5M5_AUGER));
	printf("Bi L3 Auger yield: %f\n", AugerYield(86, L3_SHELL));

	if ((cdtest1 = CompoundParser("SiO2")) == NULL)
		return 1;

	if ((cdtest2 = CompoundParser("Ca(HCO3)2")) == NULL)
		return 1;

	cdtest3 = add_compound_data(*cdtest1, 0.4, *cdtest2, 0.6);
	for (i = 0; i < cdtest3->nElements; i++)
		printf("Element %i: %f %%\n", cdtest3->Elements[i], cdtest3->massFractions[i] * 100.0);

	FreeCompoundData(cdtest1);
	FreeCompoundData(cdtest2);
	FreeCompoundData(cdtest3);

	printf("Sr anomalous scattering factor Fi at 10.0 keV: %f\n", Fi(38, 10.0));
	printf("Sr anomalous scattering factor Fii at 10.0 keV: %f\n", Fii(38, 10.0));

	symbol = AtomicNumberToSymbol(26);
	printf("Symbol of element 26 is: %s\n", symbol);
	xrlFree(symbol);

	printf("Number of element Fe is: %i\n", SymbolToAtomicNumber("Fe"));

	printf("Pb Malpha XRF production cs at 20.0 keV with cascade effect: %f\n", CS_FluorLine_Kissel(82, MA1_LINE, 20.0));
	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));
	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));
	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));


	printf("Al mass energy-absorption cs at 20.0 keV: %f\n", CS_Energy(13, 20.0));
	printf("Pb mass energy-absorption cs at 40.0 keV: %f\n", CS_Energy(82, 40.0));
	printf("CdTe mass energy-absorption cs at 40.0 keV: %f\n", CS_Energy_CP("CdTe", 40.0));

	/* Si Crystal structure */

	cryst = Crystal_GetCrystal("Si", NULL);
	if (cryst == NULL) return 1;
	printf("Si unit cell dimensions are %f %f %f\n", cryst->a, cryst->b, cryst->c);
	printf("Si unit cell angles are %f %f %f\n", cryst->alpha, cryst->beta, cryst->gamma);
	printf("Si unit cell volume is %f\n", cryst->volume);
	printf("Si atoms at:\n");
	printf("   Z  fraction    X        Y        Z\n");
	for (i = 0; i < cryst->n_atom; i++) {
		atom = &cryst->atom[i];
		printf("  %3i %f %f %f %f\n", atom->Zatom, atom->fraction, atom->x, atom->y, atom->z);
	}

	/* Si diffraction parameters */

	printf("\nSi111 at 8 KeV. Incidence at the Bragg angle:\n");

	bragg = Bragg_angle(cryst, energy, 1, 1, 1);
	printf("  Bragg angle: Rad: %f Deg: %f\n", bragg, bragg * 180 / PI);

	q = Q_scattering_amplitude(cryst, energy, 1, 1, 1, rel_angle);
	printf("  Q Scattering amplitude: %f\n", q);

	Atomic_Factors(14, energy, q, debye_temp_factor, &f0, &fp, &fpp);
	printf("  Atomic factors (Z = 14) 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);
	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);
	printf("  F0=FH(0,0,0) structure factor: (%f, %f)\n", F0.re, F0.im);



	/* Diamond diffraction parameters */

	cryst = Crystal_GetCrystal("Diamond", NULL);

	printf("\nDiamond 111 at 8 KeV. Incidence at the Bragg angle:\n");

	bragg = Bragg_angle(cryst, energy, 1, 1, 1);
	printf("  Bragg angle: Rad: %f Deg: %f\n", bragg, bragg * 180 / PI);

	q = Q_scattering_amplitude(cryst, energy, 1, 1, 1, rel_angle);
	printf("  Q Scattering amplitude: %f\n", q);

	Atomic_Factors(6, energy, q, debye_temp_factor, &f0, &fp, &fpp);
	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);
	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);
	printf("  F0=FH(0,0,0) structure factor: (%f, %f)\n", F0.re, F0.im);

	FHbar = Crystal_F_H_StructureFactor(cryst, energy, -1, -1, -1, debye_temp_factor, rel_angle);
	dw = 1e10 * 2 * (R_E / cryst->volume) * (KEV2ANGST * KEV2ANGST / (energy * energy)) *
		sqrt(c_abs(c_mul(FH, FHbar))) / PI / sin(2 * bragg);
	printf("  Darwin width: %f micro-radians\n", 1e6*dw);

	/* Alpha Quartz diffraction parameters */

	cryst = Crystal_GetCrystal("AlphaQuartz", NULL);

	printf("\nAlpha Quartz 020 at 8 KeV. Incidence at the Bragg angle:\n");

	bragg = Bragg_angle(cryst, energy, 0, 2, 0);
	printf("  Bragg angle: Rad: %f Deg: %f\n", bragg, bragg * 180 / PI);

	q = Q_scattering_amplitude(cryst, energy, 0, 2, 0, rel_angle);
	printf("  Q Scattering amplitude: %f\n", q);

	Atomic_Factors(8, energy, q, debye_temp_factor, &f0, &fp, &fpp);
	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);
	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);
	printf("  F0=FH(0,0,0) structure factor: (%f, %f)\n", F0.re, F0.im);

	/* Muscovite diffraction parameters */

	cryst = Crystal_GetCrystal("Muscovite", NULL);

	printf("\nMuscovite 331 at 8 KeV. Incidence at the Bragg angle:\n");

	bragg = Bragg_angle(cryst, energy, 3, 3, 1);
	printf("  Bragg angle: Rad: %f Deg: %f\n", bragg, bragg * 180 / PI);

	q = Q_scattering_amplitude(cryst, energy, 3, 3, 1, rel_angle);
	printf("  Q Scattering amplitude: %f\n", q);

	Atomic_Factors(19, energy, q, debye_temp_factor, &f0, &fp, &fpp);
	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);
	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);
	printf("  F0=FH(0,0,0) structure factor: (%f, %f)\n", F0.re, F0.im);

	crystalNames = Crystal_GetCrystalsList(NULL, NULL);
	printf("List of available crystals:\n");
	for (i = 0; crystalNames[i] != NULL; i++) {
		printf("  Crystal %i: %s\n", i, crystalNames[i]);
		xrlFree(crystalNames[i]);
	}
	xrlFree(crystalNames);

	printf("\n");

	/* compoundDataNIST tests */
	cdn = GetCompoundDataNISTByName("Uranium Monocarbide");
	printf("Uranium Monocarbide\n");
	printf("  Name: %s\n", cdn->name);
	printf("  Density: %f g/cm3\n", cdn->density);
	for (i = 0; i < cdn->nElements; i++) {
		printf("  Element %i: %f %%\n", cdn->Elements[i], cdn->massFractions[i] * 100.0);
	}

	FreeCompoundDataNIST(cdn);
	cdn = NULL;

	cdn = GetCompoundDataNISTByIndex(NIST_COMPOUND_BRAIN_ICRP);
	printf("NIST_COMPOUND_BRAIN_ICRP\n");
	printf("  Name: %s\n", cdn->name);
	printf("  Density: %f g/cm3\n", cdn->density);
	for (i = 0; i < cdn->nElements; i++) {
		printf("  Element %i: %f %%\n", cdn->Elements[i], cdn->massFractions[i] * 100.0);
	}

	FreeCompoundDataNIST(cdn);
	cdn = NULL;

	nistCompounds = GetCompoundDataNISTList(NULL);
	printf("List of available NIST compounds:\n");
	for (i = 0; nistCompounds[i] != NULL; i++) {
		printf("  Compound %i: %s\n", i, nistCompounds[i]);
		xrlFree(nistCompounds[i]);
	}
	xrlFree(nistCompounds);

	printf("\n");

	/* radioNuclideData tests */
	rnd = GetRadioNuclideDataByName("109Cd");
	printf("109Cd\n");
	printf("  Name: %s\n", rnd->name);
	printf("  Z: %i\n", rnd->Z);
	printf("  A: %i\n", rnd->A);
	printf("  N: %i\n", rnd->N);
	printf("  Z_xray: %i\n", rnd->Z_xray);
	printf("  X-rays:\n");
	for (i = 0; i < rnd->nXrays; i++)
		printf("  %f keV -> %f\n", LineEnergy(rnd->Z_xray, rnd->XrayLines[i]), rnd->XrayIntensities[i]);
	printf("  Gamma rays:\n");
	for (i = 0; i < rnd->nGammas; i++)
		printf("  %f keV -> %f\n", rnd->GammaEnergies[i], rnd->GammaIntensities[i]);

	FreeRadioNuclideData(rnd);

	rnd = GetRadioNuclideDataByIndex(RADIO_NUCLIDE_125I);
	printf("RADIO_NUCLIDE_125I\n");
	printf("  Name: %s\n", rnd->name);
	printf("  Z: %i\n", rnd->Z);
	printf("  A: %i\n", rnd->A);
	printf("  N: %i\n", rnd->N);
	printf("  Z_xray: %i\n", rnd->Z_xray);
	printf("  X-rays:\n");
	for (i = 0; i < rnd->nXrays; i++)
		printf("  %f keV -> %f\n", LineEnergy(rnd->Z_xray, rnd->XrayLines[i]), rnd->XrayIntensities[i]);
	printf("  Gamma rays:\n");
	for (i = 0; i < rnd->nGammas; i++)
		printf("  %f keV -> %f\n", rnd->GammaEnergies[i], rnd->GammaIntensities[i]);

	FreeRadioNuclideData(rnd);

	radioNuclides = GetRadioNuclideDataList(NULL);
	printf("List of available radionuclides:\n");
	for (i = 0; radioNuclides[i] != NULL; i++) {
		printf("  Radionuclide %i: %s\n", i, radioNuclides[i]);
		xrlFree(radioNuclides[i]);
	}
	xrlFree(radioNuclides);
	printf("\n--------------------------- END OF XRLEXAMPLE6 -------------------------------\n");
	getchar();
	return 0;
}

 

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