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Removed unused variables and reordered the code

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This commit is contained in:
Ajinkya Hire
2024-05-02 19:03:25 -04:00
parent 5f2cae0e08
commit 3340dd5f54
1 changed files with 27 additions and 46 deletions
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73
src/ML-UF3/pair_uf3.h
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@ -46,65 +46,46 @@ class PairUF3 : public Pair {
double memory_usage() override;
protected:
void uf3_read_pot_file(char *potf_name);
void uf3_read_pot_file(int i, int j, char *potf_name);
void uf3_read_pot_file(int i, int j, int k, char *potf_name);
void uf3_read_unified_pot_file(char *potf_name);
void communicate();
int nbody_flag, n2body_pot_files, n3body_pot_files, tot_pot_files;
int bsplines_created;
bool pot_3b;
int ***setflag_3b, **knot_spacing_type_2b, ***knot_spacing_type_3b;
double **cut, ***cut_3b, **cut_3b_list, ****min_cut_3b;
double **knot_spacing_2b, ****knot_spacing_3b;
virtual void allocate();
void create_bsplines();
void create_cached_constants_2b();
void create_cached_constants_3b();
//struct UF3Impl *uf3_impl; //PIMPLE (pointer-to-implementation)
//UF3Impl *get_UF3Impl();
int get_starting_index_uniform_2b(int i, int j, double r);
int get_starting_index_uniform_3b(int i, int j, int k, double r, int knot_dim);
int get_starting_index_nonuniform_2b(int i, int j, double r);
int get_starting_index_nonuniform_3b(int i, int j, int k, double r, int knot_dim);
int (PairUF3::*get_starting_index_2b)(int i, int j, double r);
int (PairUF3::*get_starting_index_3b)(int i, int j, int k, double r, int knot_dim);
int max_num_knots_2b = 0;
int max_num_coeff_2b = 0;
int max_num_knots_3b = 0;
int max_num_coeff_3b = 0;
double ***n2b_knots_array, ***n2b_coeff_array;
int **n2b_knots_array_size, **n2b_coeff_array_size;
double ****cached_constants_2b, ****cached_constants_2b_deri;
int ***map_3b, tot_interaction_count_3b;
int ***map_3b;
double ***n3b_knots_array, ****n3b_coeff_array;
int **n3b_knots_array_size, **n3b_coeff_array_size;
double ****coeff_for_der_jk, ****coeff_for_der_ik,****coeff_for_der_ij;
double ****cached_constants_3b, ****cached_constants_3b_deri;
/*void uf3_read_2b_pot_block(int itype, int jtype, std::string iele,
std::string jele,
TextFileReader &txtfilereader);
void uf3_read_3b_pot_block(int itype, int jtype, int ktype,
std::string iele, std::string jele,
std::string kele,
TextFileReader &txtfilereader);*/
//Accessor function called by pair_uf3_kokkos.cpp
//Will probably be removed once std::vector are converted to arrays
/*std::vector<std::vector<std::vector<double>>>& get_n2b_knot();
std::vector<std::vector<std::vector<double>>>& get_n2b_coeff();
std::vector<std::vector<std::vector<std::vector<std::vector<double>>>>>& get_n3b_knot_matrix();
std::vector<std::vector<std::vector<double>>>& get_n3b_coeff_matrix_key(std::string key);
double get_knot_spacing_2b(int i, int j);
double get_knot_spacing_3b_ij(int i, int j, int k);
double get_knot_spacing_3b_ik(int i, int j, int k);
double get_knot_spacing_3b_jk(int i, int j, int k);*/
int *neighshort, maxshort; // short neighbor list array for 3body interaction
void uf3_read_unified_pot_file(char *potf_name);
void communicate();
int bsplines_created;
bool pot_3b;
virtual void allocate();
void create_bsplines();
void create_cached_constants_2b();
void create_cached_constants_3b();
int get_starting_index_uniform_2b(int i, int j, double r);
int get_starting_index_uniform_3b(int i, int j, int k, double r, int knot_dim);
int get_starting_index_nonuniform_2b(int i, int j, double r);
int get_starting_index_nonuniform_3b(int i, int j, int k, double r, int knot_dim);
int (PairUF3::*get_starting_index_2b)(int i, int j, double r);
int (PairUF3::*get_starting_index_3b)(int i, int j, int k, double r, int knot_dim);
int nbody_flag = 3;
int max_num_knots_2b = 0;
int max_num_coeff_2b = 0;
int max_num_knots_3b = 0;
int max_num_coeff_3b = 0;
int tot_interaction_count_3b = 0;
};
} // namespace LAMMPS_NS