model/comp_surface/tools/transfer/APBS-3.4.1.Linux/include/tabi/params.h

#ifndef H_TABIPB_PARAMS_STRUCT_H
#define H_TABIPB_PARAMS_STRUCT_H

#include <string>
#include <fstream>
#include <unordered_map>

#ifdef TABIPB_APBS
    #include "tabipb_wrap/TABIPBStruct.h"
#endif

struct Params
{
    enum Mesh {
        SES,
        SKIN
    };
    
    std::unordered_map<std::string,enum Mesh> const mesh_table_
        = { {"ses",Mesh::SES}, {"skin",Mesh::SKIN} };
   
    /* pqr file location */
    std::ifstream pqr_file_;
    
    /* mesh settings */
    enum Mesh mesh_;
    double mesh_density_;
    double mesh_probe_radius_;

    /* physical parameters */
    double phys_temp_;
    double phys_eps_solute_;
    double phys_eps_solvent_;
    double phys_bulk_strength_;
    
    /* set and used locally */
    double phys_eps_;
    double phys_kappa_;
    double phys_kappa2_;

   /* boundary_element parameters */
    int tree_degree_;
    int tree_max_per_leaf_;
    double tree_theta_;
    
   /* preconditioning */
    bool precondition_;
   
   /* nonpolar energy */
    int nonpolar_;

   /* output of potential data */
    bool output_vtk_;
    bool output_csv_;
    bool output_csv_headers_;
    bool output_timers_;
    
    Params(char* paramfile);
    ~Params() = default;
    
#ifdef TABIPB_APBS
    Params(TABIPBInput tabipbIn);
#endif
};

#endif /* H_TABIPB_PARAMS_STRUCT_H */