typedef struct
{
- gmx_large_int_t nsteps; /* The number of steps in the history */
- gmx_large_int_t nsum; /* The nr. of steps in the ener_ave and ener_sum */
+ gmx_int64_t nsteps; /* The number of steps in the history */
+ gmx_int64_t nsum; /* The nr. of steps in the ener_ave and ener_sum */
double * ener_ave; /* Energy term history sum to get fluctuations */
double * ener_sum; /* Energy term history sum to get fluctuations */
int nener; /* Number of energy terms in two previous arrays */
- gmx_large_int_t nsteps_sim; /* The number of steps in ener_sum_sim */
- gmx_large_int_t nsum_sim; /* The number of frames in ener_sum_sim */
+ gmx_int64_t nsteps_sim; /* The number of steps in ener_sum_sim */
+ gmx_int64_t nsum_sim; /* The number of frames in ener_sum_sim */
double * ener_sum_sim; /* Energy term history sum of the whole sim */
delta_h_history_t *dht; /* The BAR energy differences */