Add percentage of atoms within cutoff radius when using GROMACS reference version

Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2022-02-25 14:19:48 +01:00
parent fdd18df816
commit e637a26844
3 changed files with 21 additions and 4 deletions

View File

@@ -29,6 +29,8 @@ typedef struct {
long long int calculated_forces;
long long int num_neighs;
long long int force_iters;
long long int atoms_within_cutoff;
long long int atoms_outside_cutoff;
} Stats;
void initStats(Stats *s);