/* * libSANSAnalysis.h * SANSAnalysis * * Created by Andrew Jackson on 4/24/07. * Copyright 2007 __MyCompanyName__. All rights reserved. * */ #include "libCylinder.h" #include "libSphere.h" #include "libStructureFactor.h" #include "libTwoPhase.h" /*This should not be necessary AJJ May 09*/ /* IGOR Fit Functions */ /* double CylinderForm(double dp[], double q); double EllipCyl76(double dp[], double q); double EllipCyl20(double dp[], double q); double TriaxialEllipsoid(double dp[], double q); double Parallelepiped(double dp[], double q); double HollowCylinder(double dp[], double q); double EllipsoidForm(double dp[], double q); double Cyl_PolyRadius(double dp[], double q); double Cyl_PolyLength(double dp[], double q); double CoreShellCylinder(double dp[], double q); double OblateForm(double dp[], double q); double ProlateForm(double dp[], double q); double FlexExclVolCyl(double dp[], double q); double FlexCyl_PolyLen(double dp[], double q); double FlexCyl_PolyRad(double dp[], double q); double FlexCyl_Ellip(double dp[], double q); double PolyCoShCylinder(double dp[], double q); double StackedDiscs(double dp[], double q); double LamellarFF(double dp[], double q); double LamellarFF_HG(double dp[], double q); double LamellarPS(double dp[], double q); double LamellarPS_HG(double dp[], double q); // double Lamellar_ParaCrystal(double dp[], double q); double Spherocylinder(double dp[], double q); double ConvexLens(double dp[], double q); double Dumbbell(double dp[], double q); double CappedCylinder(double dp[], double q); double Barbell(double dp[], double q); double PolyCoreBicelle(double dp[], double q); */ /* internal functions */ /* double CylKernel(double qq, double rr,double h, double theta); double NR_BessJ1(double x); double EllipCylKernel(double qq, double ra,double nu, double theta); double TriaxialKernel(double q, double aa, double bb, double cc, double dx, double dy); double PPKernel(double aa, double mu, double uu); double HolCylKernel(double qq, double rcore, double rshell, double length, double dum); double EllipsoidKernel(double qq, double a, double va, double dum); double Cyl_PolyRadKernel(double q, double radius, double length, double zz, double delrho, double dumRad); double SchulzPoint_cpr(double dumRad, double radius, double zz); double Cyl_PolyLenKernel(double q, double radius, double len_avg, double zz, double delrho, double dumLen); double CoreShellCylKernel(double qq, double rcore, double thick, double rhoc, double rhos, double rhosolv, double length, double dum); double gfn4(double xx, double crmaj, double crmin, double trmaj, double trmin, double delpc, double delps, double qq); double gfn2(double xx, double crmaj, double crmin, double trmaj, double trmin, double delpc, double delps, double qq); double FlePolyLen_kernel(double q, double radius, double length, double lb, double zz, double delrho, double zi); double FlePolyRad_kernel(double q, double ravg, double Lc, double Lb, double zz, double delrho, double zi); double EllipticalCross_fn(double qq, double a, double b); double CScyl(double qq, double rad, double radthick, double facthick, double rhoc, double rhos, double rhosolv, double length, double dum); double CSCylIntegration(double qq, double rad, double radthick, double facthick, double rhoc, double rhos, double rhosolv, double length); double Stackdisc_kern(double qq, double rcore, double rhoc, double rhol, double rhosolv, double length, double thick, double dum, double gsd, double d, double N); double BicelleKernel(double qq, double rad, double radthick, double facthick, double rhoc, double rhoh, double rhor, double rhosolv, double length, double dum); double BicelleIntegration(double qq, double rad, double radthick, double facthick, double rhoc, double rhoh, double rhor, double rhosolv, double length); */ // /* IGOR Fit Functions */ /* double MultiShell(double dp[], double q); double PolyMultiShell(double dp[], double q); double SphereForm(double dp[], double q); double CoreShellForm(double dp[], double q); double PolyCoreForm(double dp[], double q); double PolyCoreShellRatio(double dp[], double q); double VesicleForm(double dp[], double q); double SchulzSpheres(double dp[], double q); double PolyRectSpheres(double dp[], double q); double PolyHardSphereIntensity(double dp[], double q); double BimodalSchulzSpheres(double dp[], double q); double GaussPolySphere(double dp[], double q); double LogNormalPolySphere(double dp[], double q); double BinaryHS(double dp[], double q); double BinaryHS_PSF11(double dp[], double q); double BinaryHS_PSF12(double dp[], double q); double BinaryHS_PSF22(double dp[], double q); // double OneShell(double dp[], double q); double TwoShell(double dp[], double q); double ThreeShell(double dp[], double q); double FourShell(double dp[], double q); double PolyOneShell(double dp[], double q); double PolyTwoShell(double dp[], double q); double PolyThreeShell(double dp[], double q); double PolyFourShell(double dp[], double q); double BCC_ParaCrystal(double dp[], double q); double FCC_ParaCrystal(double dp[], double q); double SC_ParaCrystal(double dp[], double q); //function prototypes double F_func(double qr); double MultiShellGuts(double q,double rcore,double ts,double tw,double rhocore,double rhoshel,int num); double fnt2(double yy, double zz); double fnt3(double yy, double pp, double zz); double SchulzSphere_Fn(double scale, double ravg, double pd, double rho, double rhos, double x); int ashcroft(double qval, double r2, double nf2, double aa, double phi, double *s11, double *s22, double *s12); //// double HardSphereStruct(double dp[], double q); double SquareWellStruct(double dp[], double q); double StickyHS_Struct(double dp[], double q); double HayterPenfoldMSA(double dp[], double q); double DiamCyl(double a, double b); double DiamEllip(double a, double b); double sqhcal(double qq); int sqfun(int ix, int ir); int sqcoef(int ir); */ //// /* IGOR Fit Functions */ /* double TeubnerStreyModel(double dp[], double q); double Power_Law_Model(double dp[], double q); double Peak_Lorentz_Model(double dp[], double q); double Peak_Gauss_Model(double dp[], double q); double Lorentz_Model(double dp[], double q); double Fractal(double dp[], double q); double DAB_Model(double dp[], double q); double OneLevel(double dp[], double q); double TwoLevel(double dp[], double q); double ThreeLevel(double dp[], double q); double FourLevel(double dp[], double q); // double BroadPeak(double dp[], double q); double CorrLength(double dp[], double q); double TwoLorentzian(double dp[], double q); double TwoPowerLaw(double dp[], double q); double PolyGaussCoil(double dp[], double q); double GaussLorentzGel(double dp[], double q); double GaussianShell(double dp[], double q); */ // since the XOP and the library are separate chunks of compiled code // it is imperative to set ALL the structure alignments to be two-byte // rather than leave it to the whim of the compiler /* SRK08 #include "XOPStructureAlignmentTwoByte.h" typedef struct { double scale; double radius; double length; double contrast; double background; double cyl_theta; double cyl_phi; } CylinderParameters; typedef struct { double scale; double radius; double length; double contrast; double background; double cyl_theta; double cyl_phi; double sigma_theta; double sigma_phi; double sigma_radius; } SmearCylinderParameters; #include "XOPStructureAlignmentReset.h" /// 1D scattering function double cylinder_analytical_1D(CylinderParameters *pars, double q); /// 2D scattering function double cylinder_analytical_2D(CylinderParameters *pars, double q, double phi); /// 1D scattering function double smeared_cylinder_analytical_1D(SmearCylinderParameters *pars, double q); /// 2D scattering function double dist_cylinder_2D(double pars[], double q, double phi); double smeared_cylinder_analytical_2D(SmearCylinderParameters *pars, double q, double phi); double smeared_cylinder_dist( double x, double mean, double sigma ); */