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Fixed trailing whitespace

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This commit is contained in:
Ajinkya Hire
2024-05-02 19:28:27 -04:00
parent 3340dd5f54
commit ab8e4b7676
2 changed files with 14 additions and 14 deletions
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18
src/ML-UF3/pair_uf3.cpp
View File

@ -1278,7 +1278,7 @@ void PairUF3::create_cached_constants_3b()
for(int k = 1; k < num_of_elements + 1; k++) {
int map_to = map_3b[i][j][k];
double **knots_for_der = nullptr;//new double*[3];
//n3b_knots_array_size[map_to][0] for jk knot vector --> always largest
memory->create(knots_for_der, 3, n3b_knots_array_size[map_to][0]-1,
"pair:knots_for_der");
@ -1553,7 +1553,7 @@ void PairUF3::compute(int eflag, int vflag)
double rij_th = rij*rij_sq;
double rik_th = rik*rik_sq;
double rjk_th = rjk*rjk_sq;
int map_to = map_3b[itype][jtype][ktype];
int knot_start_index_ij = (this->*get_starting_index_3b)(itype,jtype,ktype,rij,2);
int knot_start_index_ik = (this->*get_starting_index_3b)(itype,jtype,ktype,rik,1);
@ -1909,7 +1909,7 @@ double PairUF3::memory_usage()
bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * 3 *
sizeof(double); //min_cut_3b
bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //knot_spacing_2b
bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) *
sizeof(double); //knot_spacing_3b
@ -1919,13 +1919,13 @@ double PairUF3::memory_usage()
bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_coeff_2b *
sizeof(double); //n2b_coeff_array
bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(int); //n2b_knots_array_size
bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(int); //n2b_coeff_array_size
bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_coeff_2b *
16 * sizeof(double); //cached_constants_2b,
bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (max_num_coeff_2b-1) *
bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (max_num_coeff_2b-1) *
9 * sizeof(double); //cached_constants_2b_deri
@ -1936,13 +1936,13 @@ double PairUF3::memory_usage()
bytes += (double) tot_interaction_count_3b * 3 * max_num_knots_3b * sizeof(double); //n3b_knots_array
bytes += (double) tot_interaction_count_3b * max_num_coeff_3b * max_num_coeff_3b *
max_num_coeff_3b * sizeof(double); //n3b_coeff_array
bytes += (double) tot_interaction_count_3b * 3 * sizeof(int); //n3b_knots_array_size
bytes += (double) tot_interaction_count_3b * 3 * sizeof(int); //n3b_coeff_array_size
bytes += (double) tot_interaction_count_3b * max_num_coeff_3b * max_num_coeff_3b
* max_num_coeff_3b * 3 * sizeof(double); //coeff_for_der_jk coeff_for_der_ik coeff_for_der_ij
bytes += (double) tot_interaction_count_3b * 3 * max_num_coeff_3b * 16
* sizeof(double); //cached_constants_3b
bytes += (double) tot_interaction_count_3b * 3 * (max_num_coeff_3b - 1) * 16
@ -1956,6 +1956,6 @@ double PairUF3::memory_usage()
//max_num_knots_2b, max_num_coeff_2b,
//max_num_knots_3b, max_num_coeff_3b
bytes += (double) 1 * sizeof(bool); //pot_3b
return bytes;
}

10
src/ML-UF3/pair_uf3.h
View File

@ -49,7 +49,7 @@ class PairUF3 : public Pair {
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;
double ***n2b_knots_array, ***n2b_coeff_array;
int **n2b_knots_array_size, **n2b_coeff_array_size;
double ****cached_constants_2b, ****cached_constants_2b_deri;
@ -61,7 +61,7 @@ class PairUF3 : public Pair {
double ****cached_constants_3b, ****cached_constants_3b_deri;
int *neighshort, maxshort; // short neighbor list array for 3body interaction
void uf3_read_unified_pot_file(char *potf_name);
void communicate();
int bsplines_created;
@ -70,13 +70,13 @@ class PairUF3 : public Pair {
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);