G4AtomicFormFactor.hh

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//
 
//---------------------------------------------------------------------------
//
// ClassName:   G4AtomicFormFactor
//
// Description: Contains the function for the evaluation of the atomic form
//              factor. The tabulated data are available on IUCr website
//
// Class description:
//
// XXX
//
 
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
 
// 21-04-16, created by E.Bagli
 
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
 
#ifndef G4ATOMICFORMFACTOR_HH
#define G4ATOMICFORMFACTOR_HH 1
 
#include "globals.hh"
#include <vector>
#include <map>
#include "G4Exp.hh"
 
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
 
class G4AtomicFormFactor
{
private:
    static G4AtomicFormFactor* s_G4AtomicFormFactorManager;
    
public:
    static G4AtomicFormFactor* GetManager() {
        if(!s_G4AtomicFormFactorManager){
            s_G4AtomicFormFactorManager = new G4AtomicFormFactor();
        }
        return s_G4AtomicFormFactorManager;
    }
    
    //
    // theCoefficientsMap stores the coefficients for the form factor
    // calculations. It can be loaded only by LoadCoefficiencts()
    // and accessed by theCoefficients[].
    //
private:
    std::map<G4int,std::vector<G4double> > theCoefficientsMap;
    G4double theCoefficients[9];
    G4int loadedIndex;
    
    //
    // LoadCoefficiencts() method allows the evaluation of the atomic form
    // factor coefficients and the storage in theCoefficients.
    // If theCoefficients are already correct, no need to get new ones
    // Reference: International Tables for Crystallography (2006).
    // Vol. C, ch. 6.1, pp. 554-595
    // doi: 10.1107/97809553602060000600
    // Chapter 6.1. Intensity of diffracted intensities
    // IUCr Eq. 6.1.1.15, Coefficients Table 6.1.1.4
    //
private:
    void InsertCoefficients(G4int index,std::vector<G4double> aDoubleVec){
        theCoefficientsMap.insert(std::pair<G4int,std::vector<G4double>>(index,aDoubleVec));
    }
    
    void LoadCoefficiencts(G4int index){
        loadedIndex = index;
        for(unsigned int i0=0;i0<9;i0++){
            theCoefficients[i0] = theCoefficientsMap[index][i0];
        }
        
    }
    
    inline
    G4int GetIndex(G4int Z, G4int charge = 0) {return Z*100 + charge;}
    
    
    //
    // Get() function gives back the Atomic Form Factor of the Z material
    //
public:
    G4double Get(G4double kScatteringVector, G4int Z, G4int charge = 0){
        if(loadedIndex != GetIndex(Z,charge)){
            LoadCoefficiencts(GetIndex(Z,charge));
        }
        G4double result = 0.;
        G4double kVecOn4PiSquared = (kScatteringVector / 1.e-7 / 3.1415926536) * 0.125; // (k/(4pi))/   angstrom
        kVecOn4PiSquared= kVecOn4PiSquared * kVecOn4PiSquared; // (k/(4pi))^2
        
        for(unsigned int i0=0;i0<4;i0++){
            result += theCoefficients[i0*2] * G4Exp(- theCoefficients[i0*2+1] * kVecOn4PiSquared);
        }
        result += theCoefficients[8];
        return result;
    }
    
    //
    // Singleton constructor to create the atomic form factor calculator
    // Atomic form factor are evaluated using IUCr tables
    // http://it.iucr.org/Cb/ch6o1v0001/
    //
protected:
    G4AtomicFormFactor() {
        InsertCoefficients(100,{0.489918,20.6593,0.262003,7.74039,0.196767,49.5519,0.049879,2.20159,0.001305});
        InsertCoefficients(99,{0.897661,53.1368,0.565616,15.187,0.415815,186.576,0.116973,3.56709,0.002389});
        InsertCoefficients(200,{0.8734,9.1037,0.6309,3.3568,0.3112,22.9276,0.178,0.9821,0.0064});
        InsertCoefficients(300,{1.1282,3.9546,0.7508,1.0524,0.6175,85.3905,0.4653,168.261,0.0377});
        InsertCoefficients(301,{0.6968,4.6237,0.7888,1.9557,0.3414,0.6316,0.1563,10.0953,0.0167});
        InsertCoefficients(400,{1.5919,43.6427,1.1278,1.8623,0.5391,103.483,0.7029,0.542,0.0385});
        InsertCoefficients(402,{6.2603,0.0027,0.8849,0.8313,0.7993,2.2758,0.1647,5.1146,-6.1092});
        InsertCoefficients(500,{2.0545,23.2185,1.3326,1.021,1.0979,60.3498,0.7068,0.1403,-0.19320});
        InsertCoefficients(600,{2.31,20.8439,1.02,10.2075,1.5886,0.5687,0.865,51.6512,0.2156});
        InsertCoefficients(610,{2.26069,22.6907,1.56165,0.656665,1.05075,9.75618,0.839259,55.5949,0.286977});
        InsertCoefficients(700,{12.2126,0.0057,3.1322,9.8933,2.0125,28.9975,1.1663,0.5826,-11.529});
        InsertCoefficients(800,{3.0485,13.2771,2.2868,5.7011,1.5463,0.3239,0.867,32.9089,0.2508});
        InsertCoefficients(799,{4.1916,12.8573,1.63969,4.17236,1.52673,47.0179,-20.307,-0.01404,21.9412});
        InsertCoefficients(900,{3.5392,10.2825,2.6412,4.2944,1.517,0.2615,1.0243,26.1476,0.2776});
        InsertCoefficients(899,{3.6322,5.27756,3.51057,14.7353,1.26064,0.442258,0.940706,47.3437,0.653396});
        InsertCoefficients(1000,{3.9553,8.4042,3.1125,3.4262,1.4546,0.2306,1.1251,21.7184,0.3515});
        InsertCoefficients(1100,{4.7626,3.285,3.1736,8.8422,1.2674,0.3136,1.1128,129.424,0.676});
        InsertCoefficients(1101,{3.2565,2.6671,3.9362,6.1153,1.3998,0.2001,1.0032,14.039,0.404});
        InsertCoefficients(1200,{5.4204,2.8275,2.1735,79.2611,1.2269,0.3808,2.3073,7.1937,0.8584});
        InsertCoefficients(1202,{3.4988,2.1676,3.8378,4.7542,1.3284,0.185,0.8497,10.1411,0.4853});
        InsertCoefficients(1300,{6.4202,3.0387,1.9002,0.7426,1.5936,31.5472,1.9646,85.0886,1.1151});
        InsertCoefficients(1303,{4.17448,1.93816,3.3876,4.14553,1.20296,0.228753,0.528137,8.28524,0.706786});
        InsertCoefficients(1400,{6.2915,2.4386,3.0353,32.3337,1.9891,0.6785,1.541,81.6937,1.1407});
        InsertCoefficients(1410,{5.66269,2.6652,3.07164,38.6634,2.62446,0.916946,1.3932,93.5458,1.24707});
        InsertCoefficients(1404,{4.43918,1.64167,3.20345,3.43757,1.19453,0.2149,0.41653,6.65365,0.746297});
        InsertCoefficients(1500,{6.4345,1.9067,4.1791,27.157,1.78,0.526,1.4908,68.1645,1.1149});
        InsertCoefficients(1600,{6.9053,1.4679,5.2034,22.2151,1.4379,0.2536,1.5863,56.172,0.8669});
        InsertCoefficients(1700,{11.4604,0.0104,7.1964,1.1662,6.2556,18.5194,1.6455,47.7784,-9.5574});
        InsertCoefficients(1699,{18.2915,0.0066,7.2084,1.1717,6.5337,19.5424,2.3386,60.4486,-16.378});
        InsertCoefficients(1800,{7.4845,0.9072,6.7723,14.8407,0.6539,43.8983,1.6442,33.3929,1.4445});
        InsertCoefficients(1900,{8.2186,12.7949,7.4398,0.7748,1.0519,213.187,0.8659,41.6841,1.4228});
        InsertCoefficients(1901,{7.9578,12.6331,7.4917,0.7674,6.359,-0.00200,1.1915,31.9128,-4.9978});
        InsertCoefficients(2000,{8.6266,10.4421,7.3873,0.6599,1.5899,85.7484,1.0211,178.437,1.3751});
        InsertCoefficients(2002,{15.6348,-0.00740,7.9518,0.6089,8.4372,10.3116,0.8537,25.9905,-14.875});
        InsertCoefficients(2100,{9.189,9.0213,7.3679,0.5729,1.6409,136.108,1.468,51.3531,1.3329});
        InsertCoefficients(2103,{13.4008,0.29854,8.0273,7.9629,1.65943,-0.28604,1.57936,16.0662,-6.6667});
        InsertCoefficients(2200,{9.7595,7.8508,7.3558,0.5,1.6991,35.6338,1.9021,116.105,1.2807});
        InsertCoefficients(2202,{9.11423,7.5243,7.62174,0.457585,2.2793,19.5361,0.087899,61.6558,0.897155});
        InsertCoefficients(2203,{17.7344,0.22061,8.73816,7.04716,5.25691,-0.15762,1.92134,15.9768,-14.652});
        InsertCoefficients(2204,{19.5114,0.178847,8.23473,6.67018,2.01341,-0.29263,1.5208,12.9464,-13.280});
        InsertCoefficients(2300,{10.2971,6.8657,7.3511,0.4385,2.0703,26.8938,2.0571,102.478,1.2199});
        InsertCoefficients(2302,{10.106,6.8818,7.3541,0.4409,2.2884,20.3004,0.0223,115.122,1.2298});
        InsertCoefficients(2303,{9.43141,6.39535,7.7419,0.383349,2.15343,15.1908,0.016865,63.969,0.656565});
        InsertCoefficients(2305,{15.6887,0.679003,8.14208,5.40135,2.03081,9.97278,-9.5760,0.940464,1.7143});
        InsertCoefficients(2400,{10.6406,6.1038,7.3537,0.392,3.324,20.2626,1.4922,98.7399,1.1832});
        InsertCoefficients(2402,{9.54034,5.66078,7.7509,0.344261,3.58274,13.3075,0.509107,32.4224,0.616898});
        InsertCoefficients(2433,{9.6809,5.59463,7.81136,0.334393,2.87603,12.8288,0.113575,32.8761,0.518275});
        InsertCoefficients(2500,{11.2819,5.3409,7.3573,0.3432,3.0193,17.8674,2.2441,83.7543,1.0896});
        InsertCoefficients(2502,{10.8061,5.2796,7.362,0.3435,3.5268,14.343,0.2184,41.3235,1.0874});
        InsertCoefficients(2503,{9.84521,4.91797,7.87194,0.294393,3.56531,10.8171,0.323613,24.1281,0.393974});
        InsertCoefficients(2504,{9.96253,4.8485,7.97057,0.283303,2.76067,10.4852,0.054447,27.573,0.251877});
        InsertCoefficients(2600,{11.7695,4.7611,7.3573,0.3072,3.5222,15.3535,2.3045,76.8805,1.0369});
        InsertCoefficients(2602,{11.0424,4.6538,7.374,0.3053,4.1346,12.0546,0.4399,31.2809,1.0097});
        InsertCoefficients(2603,{11.1764,4.6147,7.3863,0.3005,3.3948,11.6729,0.0724,38.5566,0.9707});
        InsertCoefficients(2700,{12.2841,4.2791,7.3409,0.2784,4.0034,13.5359,2.3488,71.1692,1.0118});
        InsertCoefficients(2702,{11.2296,4.1231,7.3883,0.2726,4.7393,10.2443,0.7108,25.6466,0.9324});
        InsertCoefficients(2703,{10.338,3.90969,7.88173,0.238668,4.76795,8.35583,0.725591,18.3491,0.286667});
        InsertCoefficients(2800,{12.8376,3.8785,7.292,0.2565,4.4438,12.1763,2.38,66.3421,1.0341});
        InsertCoefficients(2802,{11.4166,3.6766,7.4005,0.2449,5.3442,8.873,0.9773,22.1626,0.8614});
        InsertCoefficients(2803,{10.7806,3.5477,7.75868,0.22314,5.22746,7.64468,0.847114,16.9673,0.386044});
        InsertCoefficients(2900,{13.338,3.5828,7.1676,0.247,5.6158,11.3966,1.6735,64.8126,1.191});
        InsertCoefficients(2901,{11.9475,3.3669,7.3573,0.2274,6.2455,8.6625,1.5578,25.8487,0.89});
        InsertCoefficients(2902,{11.8168,3.37484,7.11181,0.244078,5.78135,7.9876,1.14523,19.897,1.14431});
        InsertCoefficients(3000,{14.0743,3.2655,7.0318,0.2333,5.1652,10.3163,2.41,58.7097,1.3041});
        InsertCoefficients(3002,{11.9719,2.9946,7.3862,0.2031,6.4668,7.0826,1.394,18.0995,0.7807});
        InsertCoefficients(3100,{15.2354,3.0669,6.7006,0.2412,4.3591,10.7805,2.9623,61.4135,1.7189});
        InsertCoefficients(3103,{12.692,2.81262,6.69883,0.22789,6.06692,6.36441,1.0066,14.4122,1.53545});
        InsertCoefficients(3200,{16.0816,2.8509,6.3747,0.2516,3.7068,11.4468,3.683,54.7625,2.1313});
        InsertCoefficients(3204,{12.9172,2.53718,6.70003,0.205855,6.06791,5.47913,0.859041,11.603,1.45572});
        InsertCoefficients(3300,{16.6723,2.6345,6.0701,0.2647,3.4313,12.9479,4.2779,47.7972,2.531});
        InsertCoefficients(3400,{17.0006,2.4098,5.8196,0.2726,3.9731,15.2372,4.3543,43.8163,2.8409});
        InsertCoefficients(3500,{17.1789,2.1723,5.2358,16.5796,5.6377,0.2609,3.9851,41.4328,2.9557});
        InsertCoefficients(3499,{17.1718,2.2059,6.3338,19.3345,5.5754,0.2871,3.7272,58.1535,3.1776});
        InsertCoefficients(3600,{17.3555,1.9384,6.7286,16.5623,5.5493,0.2261,3.5375,39.3972,2.825});
        InsertCoefficients(3700,{17.1784,1.7888,9.6435,17.3151,5.1399,0.2748,1.5292,164.934,3.4873});
        InsertCoefficients(3701,{17.5816,1.7139,7.6598,14.7957,5.8981,0.1603,2.7817,31.2087,2.0782});
        InsertCoefficients(3800,{17.5663,1.5564,9.8184,14.0988,5.422,0.1664,2.6694,132.376,2.5064});
        InsertCoefficients(3802,{18.0874,1.4907,8.1373,12.6963,2.5654,24.5651,-34.193,-0.01380,41.4025});
        InsertCoefficients(3900,{17.776,1.4029,10.2946,12.8006,5.72629,0.125599,3.26588,104.354,1.91213});
        InsertCoefficients(3903,{17.9268,1.35417,9.1531,11.2145,1.76795,22.6599,-33.108,-0.01319,40.2602});
        InsertCoefficients(4000,{17.8765,1.27618,10.948,11.916,5.41732,0.117622,3.65721,87.6627,2.06929});
        InsertCoefficients(4004,{18.1668,1.2148,10.0562,10.1483,1.01118,21.6054,-2.6479,-0.10276,9.41454});
        InsertCoefficients(4100,{17.6142,1.18865,12.0144,11.766,4.04183,0.204785,3.53346,69.7957,3.75591});
        InsertCoefficients(4103,{19.8812,0.019175,18.0653,1.13305,11.0177,10.1621,1.94715,28.3389,-12.912});
        InsertCoefficients(4105,{17.9163,1.12446,13.3417,0.028781,10.799,9.28206,0.337905,25.7228,-6.3934});
        InsertCoefficients(4200,{3.7025,0.2772,17.2356,1.0958,12.8876,11.004,3.7429,61.6584,4.3875});
        InsertCoefficients(4203,{21.1664,0.014734,18.2017,1.03031,11.7423,9.53659,2.30951,26.6307,-14.421});
        InsertCoefficients(4205,{21.0149,0.014345,18.0992,1.02238,11.4632,8.78809,0.740625,23.3452,-14.316});
        InsertCoefficients(4206,{17.8871,1.03649,11.175,8.48061,6.57891,0.058881,0,0,0.344941});
        InsertCoefficients(4300,{19.1301,0.864132,11.0948,8.14487,4.64901,21.5707,2.71263,86.8472,5.40428});
        InsertCoefficients(4400,{19.2674,0.80852,12.9182,8.43467,4.86337,24.7997,1.56756,94.2928,5.37874});
        InsertCoefficients(4403,{18.5638,0.847329,13.2885,8.37164,9.32602,0.017662,3.00964,22.887,-3.1892});
        InsertCoefficients(4404,{18.5003,0.844582,13.1787,8.12534,4.71304,0.36495,2.18535,20.8504,1.42357});
        InsertCoefficients(4500,{19.2957,0.751536,14.3501,8.21758,4.73425,25.8749,1.28918,98.6062,5.328});
        InsertCoefficients(4503,{18.8785,0.764252,14.1259,7.84438,3.32515,21.2487,-6.1989,-0.01036,11.8678});
        InsertCoefficients(4504,{18.8545,0.760825,13.9806,7.62436,2.53464,19.3317,-5.6526,-0.01020,11.2835});
        InsertCoefficients(4600,{19.3319,0.698655,15.5017,7.98929,5.29537,25.2052,0.605844,76.8986,5.26593});
        InsertCoefficients(4602,{19.1701,0.696219,15.2096,7.55573,4.32234,22.5057,0,0,5.2916});
        InsertCoefficients(4604,{19.2493,0.683839,14.79,7.14833,2.89289,17.9144,-7.9492,0.005127,13.0174});
        InsertCoefficients(4700,{19.2808,0.6446,16.6885,7.4726,4.8045,24.6605,1.0463,99.8156,5.179});
        InsertCoefficients(4701,{19.1812,0.646179,15.9719,7.19123,5.27475,21.7326,0.357534,66.1147,5.21572});
        InsertCoefficients(4702,{19.1643,0.645643,16.2456,7.18544,4.3709,21.4072,0,0,5.21404});
        InsertCoefficients(4800,{19.2214,0.5946,17.6444,6.9089,4.461,24.7008,1.6029,87.4825,5.0694});
        InsertCoefficients(4802,{19.1514,0.597922,17.2535,6.80639,4.47128,20.2521,0,0,5.11937});
        InsertCoefficients(4900,{19.1624,0.5476,18.5596,6.3776,4.2948,25.8499,2.0396,92.8029,4.9391});
        InsertCoefficients(4903,{19.1045,0.551522,18.1108,6.3247,3.78897,17.3595,0,0,4.99635});
        InsertCoefficients(5000,{19.1889,5.8303,19.1005,0.5031,4.4585,26.8909,2.4663,83.9571,4.7821});
        InsertCoefficients(5002,{19.1094,0.5036,19.0548,5.8378,4.5648,23.3752,0.487,62.2061,4.7861});
        InsertCoefficients(5004,{18.9333,5.764,19.7131,0.4655,3.4182,14.0049,0.0193,-0.75830,3.9182});
        InsertCoefficients(5100,{19.6418,5.3034,19.0455,0.4607,5.0371,27.9074,2.6827,75.2825,4.5909});
        InsertCoefficients(5103,{18.9755,0.467196,18.933,5.22126,5.10789,19.5902,0.288753,55.5113,4.69626});
        InsertCoefficients(5105,{19.8685,5.44853,19.0302,0.467973,2.41253,14.1259,0,0,4.69263});
        InsertCoefficients(5200,{19.9644,4.81742,19.0138,0.420885,6.14487,28.5284,2.5239,70.8403,4.352});
        InsertCoefficients(5300,{20.1472,4.347,18.9949,0.3814,7.5138,27.766,2.2735,66.8776,4.0712});
        InsertCoefficients(5301,{20.2332,4.3579,18.997,0.3815,7.8069,29.5259,2.8868,84.9304,4.0714});
        InsertCoefficients(5400,{20.2933,3.9282,19.0298,0.344,8.9767,26.4659,1.99,64.2658,3.7118});
        InsertCoefficients(5500,{20.3892,3.569,19.1062,0.3107,10.662,24.3879,1.4953,213.904,3.3352});
        InsertCoefficients(5501,{20.3524,3.552,19.1278,0.3086,10.2821,23.7128,0.9615,59.4565,3.2791});
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};
#endif