#if !defined(SquareWell_h) #define SquareWell_h #include "parameters.hh" /**Structure definition for SquareWell parameters */ // [PYTHONCLASS] = SquareWellStructure // [DISP_PARAMS] = effect_radius // [DESCRIPTION] = Structure Factor for interacting particles: . // // The interaction potential is // // U(r)= inf , r < 2R // = -d , 2R <= r <=2Rw // = 0 , r >= 2Rw // // R: effective radius (A)of the particle // v: volume fraction // d: well depth // w: well width; multiples of the // particle diameter // // Ref: Sharma, R. V.; Sharma, // K. C., Physica, 1977, 89A, 213. // // [FIXED]= effect_radius.width //[ORIENTATION_PARAMS]= class SquareWellStructure{ public: // Model parameters /// effective radius of particle [A] // [DEFAULT]=effect_radius=50.0 [A] Parameter effect_radius; /// Volume fraction // [DEFAULT]=volfraction= 0.040 Parameter volfraction; /// Well depth [kT] // [DEFAULT]=welldepth= 1.50 [kT] Parameter welldepth; /// Well width // [DEFAULT]=wellwidth= 1.20 Parameter wellwidth; // Constructor SquareWellStructure(); // Operators to get I(Q) double operator()(double q); double operator()(double qx, double qy); double calculate_ER(); double evaluate_rphi(double q, double phi); }; #endif