generalized_born.h

// -*-c++-*-
#ifndef STORMM_GENERALIZED_BORN_H
#define STORMM_GENERALIZED_BORN_H
 
#include "copyright.h"
#include "Accelerator/hybrid.h"
 
namespace stormm {
namespace generalized_born_defaults {
 
using card::Hybrid;
using card::HybridTargetLevel;

constexpr double gb_radii_scale_lf = 16277216.0;
constexpr float  gb_radii_scale_f  = (float)gb_radii_scale_lf;
constexpr double inverse_gb_radii_scale_lf = 1.0 / gb_radii_scale_lf;
constexpr float  inverse_gb_radii_scale_f  = (float)1.0 / gb_radii_scale_f;

constexpr double default_salt_kappa_dependence = 0.10806;
  
constexpr double gb_taylor_a_lf  = 0.33333333333333333333;
constexpr double gb_taylor_b_lf  = 0.4;
constexpr double gb_taylor_c_lf  = 0.42857142857142857143;
constexpr double gb_taylor_d_lf  = 0.44444444444444444444;
constexpr double gb_taylor_dd_lf = 0.45454545454545454545;
constexpr double gb_taylor_e_lf  = 1.33333333333333333333;
constexpr double gb_taylor_f_lf  = 2.4;
constexpr double gb_taylor_g_lf  = 3.42857142857142857143;
constexpr double gb_taylor_h_lf  = 4.44444444444444444444;
constexpr double gb_taylor_hh_lf = 5.45454545454545454545;

constexpr float gb_taylor_a_f  = gb_taylor_a_lf;
constexpr float gb_taylor_b_f  = gb_taylor_b_lf;
constexpr float gb_taylor_c_f  = gb_taylor_c_lf;
constexpr float gb_taylor_d_f  = gb_taylor_d_lf;
constexpr float gb_taylor_dd_f = gb_taylor_dd_lf;
constexpr float gb_taylor_e_f  = gb_taylor_e_lf;
constexpr float gb_taylor_f_f  = gb_taylor_f_lf;
constexpr float gb_taylor_g_f  = gb_taylor_g_lf;
constexpr float gb_taylor_h_f  = gb_taylor_h_lf;
constexpr float gb_taylor_hh_f = gb_taylor_hh_lf;

constexpr double gb_obc_i_alpha = 0.8;
constexpr double gb_obc_i_beta  = 0.0;
constexpr double gb_obc_i_gamma = 2.909125;

constexpr double gb_obc_ii_alpha = 1.0;
constexpr double gb_obc_ii_beta  = 0.8;
constexpr double gb_obc_ii_gamma = 4.85;

constexpr double gb_neck_i_alpha    = 1.09511284;
constexpr double gb_neck_i_beta     = 1.90792938;
constexpr double gb_neck_i_gamma    = 2.50798245;
constexpr double gb_neck_i_screen_h = 1.09085413633;
constexpr double gb_neck_i_screen_c = 0.484353823306;
constexpr double gb_neck_i_screen_n = 0.700147318409;
constexpr double gb_neck_i_screen_o = 1.06557401132;
constexpr double gb_neck_i_screen_s = 0.602256336067;
constexpr double gb_neck_i_screen_default = 0.5;

constexpr double gb_neck_ii_screen_h =  1.425952;
constexpr double gb_neck_ii_screen_c =  1.058554;
constexpr double gb_neck_ii_screen_n =  0.733599;
constexpr double gb_neck_ii_screen_o =  1.061039;
constexpr double gb_neck_ii_screen_s = -0.703469;
constexpr double gb_neck_ii_screen_p =  0.500000;
constexpr double gb_neck_ii_alpha_h  =  0.788440;
constexpr double gb_neck_ii_beta_h   =  0.798699;
constexpr double gb_neck_ii_gamma_h  =  0.437334;
constexpr double gb_neck_ii_alpha_c  =  0.733756;
constexpr double gb_neck_ii_beta_c   =  0.506378;
constexpr double gb_neck_ii_gamma_c  =  0.205844;
constexpr double gb_neck_ii_alpha_n  =  0.503364;
constexpr double gb_neck_ii_beta_n   =  0.316828;
constexpr double gb_neck_ii_gamma_n  =  0.192915;
constexpr double gb_neck_ii_alpha_os =  0.867814;
constexpr double gb_neck_ii_beta_os  =  0.876635;
constexpr double gb_neck_ii_gamma_os =  0.387882;
constexpr double gb_neck_ii_alpha_p  =  1.000000;
constexpr double gb_neck_ii_beta_p   =  0.800000;
constexpr double gb_neck_ii_gamma_p  =  4.850000;

constexpr double default_gb_radii_offset = 0.09;
constexpr double default_neck_ii_gb_radii_offset = 0.195141;

constexpr double default_gb_neck_cut      =  6.800000;
constexpr double default_gb_kscale        =  0.730000;
constexpr double default_gb_neck_scale    = 0.361825;
constexpr double default_gb_neck_ii_scale = 0.826836;
constexpr float default_gb_neck_cut_f      = default_gb_neck_cut;
constexpr float default_gb_kscale_f        = default_gb_kscale;
constexpr float default_gb_neck_scale_f    = default_gb_neck_scale;
constexpr float default_gb_neck_ii_scale_f = default_gb_neck_ii_scale;

template <typename T> struct NeckGeneralizedBornKit {

  explicit NeckGeneralizedBornKit(int table_size, T neck_cut_in, T kscale_in,
                                  const T* max_separation_in, const T* max_value_in);
 
  const int table_size;    
  const T neck_cut;        
  const T kscale;          
  const T* max_separation; 
  const T* max_value;      
};

class NeckGeneralizedBornTable {
public:

  NeckGeneralizedBornTable();
  NeckGeneralizedBornTable(int table_size_in, double neck_cut_in, double kscale_in,
                           const std::vector<double> &max_sep_in,
                           const std::vector<double> &max_val_in);

  int size() const;

  double getMaxSeparation(int i_type, int j_type) const;

  double getMaxValue(int i_type, int j_type) const;

  const NeckGeneralizedBornKit<double>
  dpData(HybridTargetLevel tier = HybridTargetLevel::HOST) const;

  const NeckGeneralizedBornKit<float>
  spData(HybridTargetLevel tier = HybridTargetLevel::HOST) const;

  const NeckGeneralizedBornTable* getSelfPointer() const;
  
private:
  int table_size;                        
  double neck_cut;                       
  double kscale;                         
  Hybrid<double> neck_max_separation;    
  Hybrid<double> neck_max_value;         
  Hybrid<float> sp_neck_max_separation;  
  Hybrid<float> sp_neck_max_value;       
};
 
} // namespace generalized_born_defaults
} // namespace stormm
 
#include "generalized_born.tpp"
 
#endif