energy_abstracts.h

// -*-c++-*-
#ifndef STORMM_ENERGY_ABSTRACTS_H
#define STORMM_ENERGY_ABSTRACTS_H
 
#include "copyright.h"
#include "Constants/generalized_born.h"
#include "Topology/atomgraph_abstracts.h"
 
namespace stormm {
namespace energy {
 
using topology::ImplicitSolventKit;
using topology::ImplicitSolventModel;
using namespace generalized_born_defaults;
 
template <typename T> struct ImplicitSolventRecipe {

  explicit ImplicitSolventRecipe(const ImplicitSolventKit<T> &isk,
                                 const NeckGeneralizedBornKit<T> &ngbk);
 
  // All member variables are public, just like any other abstract
  const int natom;                
  const ImplicitSolventModel igb; 
  const int table_size;           
  const T dielectric;             
  const T kappa;                  
  const T gb_offset;              
  const T gb_neckscale;           
  const T gb_neckcut;             
  const int* neck_gb_idx;         
  const T* pb_radii;              
  const T* gb_screen;             
  const T* gb_alpha;              
  const T* gb_beta;               
  const T* gb_gamma;              
  const T* neck_max_sep;          
  const T* neck_max_val;          
};
 
} // namespace energy
} // namespace stormm
 
#include "energy_abstracts.tpp"
 
#endif