File size: 1,321 Bytes
10f2621 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 | #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 */
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