1 | // header for SphereFit.c |
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2 | #if defined(_MSC_VER) |
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3 | #include "winFuncs.h" |
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4 | #endif |
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5 | |
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6 | /* IGOR Fit Functions */ |
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7 | double MultiShell(double dp[], double q); |
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8 | double PolyMultiShell(double dp[], double q); |
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9 | double SphereForm(double dp[], double q); |
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10 | double CoreShellForm(double dp[], double q); |
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11 | double PolyCoreForm(double dp[], double q); |
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12 | double PolyCoreShellRatio(double dp[], double q); |
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13 | double VesicleForm(double dp[], double q); |
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14 | double SchulzSpheres(double dp[], double q); |
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15 | double PolyRectSpheres(double dp[], double q); |
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16 | double PolyHardSphereIntensity(double dp[], double q); |
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17 | double BimodalSchulzSpheres(double dp[], double q); |
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18 | double GaussPolySphere(double dp[], double q); |
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19 | double LogNormalPolySphere(double dp[], double q); |
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20 | double BinaryHS(double dp[], double q); |
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21 | double BinaryHS_PSF11(double dp[], double q); |
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22 | double BinaryHS_PSF12(double dp[], double q); |
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23 | double BinaryHS_PSF22(double dp[], double q); |
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24 | double OneShell(double dp[], double q); |
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25 | double TwoShell(double dp[], double q); |
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26 | double ThreeShell(double dp[], double q); |
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27 | double FourShell(double dp[], double q); |
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28 | double PolyOneShell(double dp[], double q); |
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29 | double PolyTwoShell(double dp[], double q); |
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30 | double PolyThreeShell(double dp[], double q); |
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31 | double PolyFourShell(double dp[], double q); |
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32 | double BCC_ParaCrystal(double dp[], double q); |
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33 | double FCC_ParaCrystal(double dp[], double q); |
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34 | double SC_ParaCrystal(double dp[], double q); |
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35 | double FuzzySpheres(double dp[], double q); |
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36 | |
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37 | //function prototypes |
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38 | double F_func(double qr); |
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39 | double MultiShellGuts(double q,double rcore,double ts,double tw,double rhocore,double rhoshel,int num); |
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40 | double fnt2(double yy, double zz); |
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41 | double fnt3(double yy, double pp, double zz); |
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42 | double SchulzSphere_Fn(double scale, double ravg, double pd, double rho, double rhos, double x); |
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43 | int ashcroft(double qval, double r2, double nf2, double aa, double phi, double *s11, double *s22, double *s12); |
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44 | double BCC_Integrand(double w[], double qq, double xx, double yy); |
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45 | double BCCeval(double Theta, double Phi, double temp1, double temp3); |
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46 | double SphereForm_Paracrystal(double radius, double delrho, double x); |
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47 | double FCC_Integrand(double w[], double qq, double xx, double yy); |
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48 | double FCCeval(double Theta, double Phi, double temp1, double temp3); |
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49 | double SC_Integrand(double w[], double qq, double xx, double yy); |
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50 | double SCeval(double Theta, double Phi, double temp3, double temp4, double temp5); |
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51 | |
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52 | |
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53 | |
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54 | static double |
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55 | gammln(double xx) { |
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56 | double x,y,tmp,ser; |
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57 | static double cof[6]={76.18009172947146,-86.50532032941677, |
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58 | 24.01409824083091,-1.231739572450155, |
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59 | 0.1208650973866179e-2,-0.5395239384953e-5}; |
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60 | int j; |
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61 | |
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62 | y=x=xx; |
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63 | tmp=x+5.5; |
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64 | tmp -= (x+0.5)*log(tmp); |
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65 | ser=1.000000000190015; |
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66 | for (j=0;j<=5;j++) ser += cof[j]/++y; |
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67 | return -tmp+log(2.5066282746310005*ser/x); |
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68 | } |
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69 | |
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70 | static double |
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71 | LogNormal_distr(double sig, double mu, double pt) |
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72 | { |
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73 | double retval,pi; |
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74 | |
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75 | pi = 4.0*atan(1.0); |
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76 | retval = (1.0/ (sig*pt*sqrt(2.0*pi)) )*exp( -0.5*(log(pt) - mu)*(log(pt) - mu)/sig/sig ); |
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77 | return(retval); |
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78 | } |
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79 | |
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80 | static double |
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81 | Gauss_distr(double sig, double avg, double pt) |
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82 | { |
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83 | double retval,Pi; |
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84 | |
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85 | Pi = 4.0*atan(1.0); |
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86 | retval = (1.0/ (sig*sqrt(2.0*Pi)) )*exp(-(avg-pt)*(avg-pt)/sig/sig/2.0); |
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87 | return(retval); |
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88 | } |
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89 | |
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90 | static double SchulzPoint(double x, double avg, double zz) { |
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91 | double dr; |
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92 | dr = zz*log(x) - gammln(zz+1.0)+(zz+1.0)*log((zz+1.0)/avg)-(x/avg*(zz+1.0)); |
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93 | return (exp(dr)); |
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94 | }; |
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95 | |
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