synthesis_abstracts.h

// -*-c++-*-
#ifndef STORMM_SYNTHESIS_ABSTRACTS_H
#define STORMM_SYNTHESIS_ABSTRACTS_H
 
#include "copyright.h"
#include "DataTypes/common_types.h"
#include "DataTypes/stormm_vector_types.h"
#include "Topology/atomgraph_enumerators.h"
#include "synthesis_enumerators.h"
 
namespace stormm {
namespace synthesis {
 
using topology::UnitCellType;
using topology::ImplicitSolventModel;
  
template <typename T> struct SyValenceKit {

  explicit SyValenceKit(int nvwu_in, const T coulomb_in, const T* bond_keq_in,
                        const T* bond_leq_in, const T* angl_keq_in, const T* angl_theta_in,
                        const T* dihe_amp_in, const T* dihe_freq_in, const T* dihe_phi_in,
                        const T* attn14_elec_in, const T* attn14_vdw_in, const T* charges_in,
                        const T* lja_14_coeff_in, const T* ljb_14_coeff_in,
                        const T* ljc_14_coeff_in, const T* lj_14_sigma_in, const int* lj_idx_in,
                        const int* n_lj_types_in, const int* ljabc_offsets_in,
                        const T* ubrd_keq_in, const T* ubrd_leq_in, const T* cimp_keq_in,
                        const T* cimp_phi_in, const int* cmap_dim_in, const T* cmap_patches_in,
                        const int* cmap_patch_bounds_in, const int2* vwu_abstracts_in,
                        const int* vwu_imports_in, const uint2* cbnd_insr_in,
                        const uint2* angl_insr_in, const uint2* cdhe_insr_in,
                        const uint* cdhe_ovrt_insr_in, const uint2* cmap_insr_in,
                        const uint* infr14_insr_in, const uint* cbnd_acc_in,
                        const uint* angl_acc_in, const uint* cdhe_acc_in, const uint* cmap_acc_in,
                        const uint* infr14_acc_in);

  SyValenceKit(const SyValenceKit &original) = default;
  SyValenceKit(SyValenceKit &&original) = default;
 
  // Member variables (all public)
  const int nvwu;                
  const T coulomb;               
 
  // Condensed valence parameter tables
  const T* bond_keq;             
  const T* bond_leq;             
  const T* angl_keq;             
  const T* angl_theta;           
  const T* dihe_amp;             
  const T* dihe_freq;            
  const T* dihe_phi;             
  const T* attn14_elec;          
  const T* attn14_vdw;           
  const T* charges;              
  const T* lja_14_coeff;         
  const T* ljb_14_coeff;         
  const T* ljc_14_coeff;         
  const T* lj_14_sigma;          
  const int* lj_idx;             
  const int* n_lj_types;         
  const int* ljabc_offsets;      
  const T* ubrd_keq;             
  const T* ubrd_leq;             
  const T* cimp_keq;             
  const T* cimp_phi;             
  const int* cmap_dim;           
  const T* cmap_patches;         
  const int* cmap_patch_bounds;  
  
  // Details of each work unit and instruction sets
  const int2* vwu_abstracts;     
  const int* vwu_imports;        
  const uint2* cbnd_insr;        
  const uint2* angl_insr;        
  const uint2* cdhe_insr;        
  const uint* cdhe_ovrt_insr;    
  const uint2* cmap_insr;        
  const uint* infr14_insr;       
  const uint* cbnd_acc;          
  const uint* angl_acc;          
  const uint* cdhe_acc;          
  const uint* cmap_acc;          
  const uint* infr14_acc;        
 
};

template <typename T, typename T2, typename T4> struct SyRestraintKit {

  explicit SyRestraintKit();
  
  explicit SyRestraintKit(const int2* rposn_step_bounds_in, const int2* rbond_step_bounds_in,
                          const int2* rangl_step_bounds_in, const int2* rdihe_step_bounds_in,
                          const T2* rposn_init_k_in, const T2* rposn_finl_k_in,
                          const T4* rposn_init_r_in, const T4* rposn_finl_r_in,
                          const T2* rposn_init_xy_in, const T* rposn_init_z_in,
                          const T2* rposn_finl_xy_in, const T* rposn_finl_z_in,
                          const T2* rbond_init_k_in, const T2* rbond_finl_k_in,
                          const T4* rbond_init_r_in, const T4* rbond_finl_r_in,
                          const T2* rangl_init_k_in, const T2* rangl_finl_k_in,
                          const T4* rangl_init_r_in, const T4* rangl_finl_r_in,
                          const T2* rdihe_init_k_in, const T2* rdihe_finl_k_in,
                          const T4* rdihe_init_r_in, const T4* rdihe_finl_r_in,
                          const uint2* rposn_insr_in, const uint2* rbond_insr_in,
                          const uint2* rangl_insr_in, const uint2* rdihe_insr_in,
                          const uint* rposn_acc_in, const uint* rbond_acc_in,
                          const uint* rangl_acc_in, const uint* rdihe_acc_in);

  SyRestraintKit(const SyRestraintKit &original) = default;
  SyRestraintKit(SyRestraintKit &&original) = default;
 
  // Member variables (all public)
  const int2* rposn_step_bounds;  
  const int2* rbond_step_bounds;  
  const int2* rangl_step_bounds;  
  const int2* rdihe_step_bounds;  
  const T2* rposn_init_k;         
  const T2* rposn_finl_k;         
  const T4* rposn_init_r;         
  const T4* rposn_finl_r;         
  const T2* rposn_init_xy;        
  const T* rposn_init_z;          
  const T2* rposn_finl_xy;        
  const T* rposn_finl_z;          
  const T2* rbond_init_k;         
  const T2* rbond_finl_k;         
  const T4* rbond_init_r;         
  const T4* rbond_finl_r;         
  const T2* rangl_init_k;         
  const T2* rangl_finl_k;         
  const T4* rangl_init_r;         
  const T4* rangl_finl_r;         
  const T2* rdihe_init_k;         
  const T2* rdihe_finl_k;         
  const T4* rdihe_init_r;         
  const T4* rdihe_finl_r;         
  const uint2* rposn_insr;        
  const uint2* rbond_insr;        
  const uint2* rangl_insr;        
  const uint2* rdihe_insr;        
  const uint* rposn_acc;          
  const uint* rbond_acc;          
  const uint* rangl_acc;          
  const uint* rdihe_acc;          
};

template <typename T, typename T2> struct SyNonbondedKit {

  explicit SyNonbondedKit(int nsys_in, UnitCellType unit_cell_in, int nnbwu_in,
                          const int* nbwu_abstracts_in, const uint2* nbwu_insr_in,
                          const int* atom_offsets, const int* atom_counts, T coulomb_in,
                          ImplicitSolventModel igb_in, int neck_table_size_in, T dielectric_in,
                          T kappa_in, T saltcon_in, T gb_offset_in, T gb_neckscale_in,
                          T gb_neckcut_in, const T* charge_in, const int* q_idx_in,
                          const T* q_params_in, const int* lj_idx_in, const int* n_lj_types_in,
                          const int* ljabc_offsets_in, const T2* ljab_coeff_in,
                          const T* ljc_coeff_in, const T* lj_sigma_in, const int* neck_gb_idx_in,
                          const T* pb_radii_in, const T* gb_screen_in, const T* gb_alpha_in,
                          const T* gb_beta_in, const T* gb_gamma_in, const T2* neck_limits_in);

  SyNonbondedKit(const SyNonbondedKit &original) = default;
  SyNonbondedKit(SyNonbondedKit &&original) = default;
 
  // Member variables (all public)
  const int nsys;                 
  const UnitCellType unit_cell;   
  const int nnbwu;                
  const int* nbwu_abstracts;      
  const uint2* nbwu_insr;         
  const int* atom_offsets;        
  const int* atom_counts;         
  const T coulomb;                
  const ImplicitSolventModel igb; 
  const int neck_table_size;      
  const T dielectric;             
  const T kappa;                  
  const T saltcon;                
  const T gb_offset;              
  const T gb_neckscale;           
  const T gb_neckcut;             
  const T* charge;                
  const int* q_idx;               
  const T* q_params;              
  const int* lj_idx;              
  const int* n_lj_types;          
  const int* ljabc_offsets;       
  const T2* ljab_coeff;           
  const T* ljc_coeff;             
  const T* lj_sigma;              
  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 T2* neck_limits;          
};

template <typename T, typename T2, typename T4> struct SyAtomUpdateKit {

  SyAtomUpdateKit(const T* masses_in, const T* inv_masses_in, int largest_group_in,
                  const T4* vs_params_in, const T4* settle_geom_in, const T4* settle_mass_in,
                  const T2* cnst_grp_params_in, const uint2* vste_insr_in,
                  const uint2* sett_insr_in, const uint2* cnst_insr_in, const uint2* vwu_manip_in,
                  const int* free_dof_in, const int* cnst_dof_in);

  SyAtomUpdateKit(const SyAtomUpdateKit &original) = default;
  SyAtomUpdateKit(SyAtomUpdateKit &&original) = default;
 
  // General information relevant to moving particles
  const T* masses;            
  const T* inv_masses;        
 
  // Parameters and instruction sets for virtual sites and constraints
  const int largest_group;    
  const T4* vs_params;        
  const T4* settle_geom;      
  const T4* settle_mass;      
  const T2* cnst_grp_params;  
  const uint2* vste_insr;     
  const uint2* sett_insr;     
  const uint2* cnst_insr;     
  const uint2* vwu_manip;     
  const int* free_dof;        
  const int* cnst_dof;        
};
  
} // namespace synthesis
} // namespace stormm
 
#include "synthesis_abstracts.tpp"
 
#endif