} enerdat_t;
typedef struct {
- gmx_int64_t nsteps;
- gmx_int64_t npoints;
+ int64_t nsteps;
+ int64_t npoints;
int nframes;
int *step;
int *steps;
}
typedef struct {
- gmx_int64_t np;
+ int64_t np;
double sum;
double sav;
double sav2;
typedef struct {
int b;
ee_sum_t sum;
- gmx_int64_t nst;
- gmx_int64_t nst_min;
+ int64_t nst;
+ int64_t nst_min;
} ener_ee_t;
static void clear_ee_sum(ee_sum_t *ees)
{
int nb, i, f, nee;
double sum, sum2, sump, see2;
- gmx_int64_t np, p, bound_nb;
+ int64_t np, p, bound_nb;
enerdat_t *ed;
exactsum_t *es;
gmx_bool bAllZero;
const char *eviscofn, const char *eviscoifn,
gmx_bool bFee, gmx_bool bSum, gmx_bool bFluct,
gmx_bool bVisco, const char *visfn, int nmol,
- gmx_int64_t start_step, double start_t,
- gmx_int64_t step, double t,
+ int64_t start_step, double start_t,
+ int64_t step, double t,
real reftemp,
enerdata_t *edat,
int nset, const int set[], const gmx_bool *bIsEner,
real integral, intBulk, Temp = 0, Pres = 0;
real pr_aver, pr_stddev, pr_errest;
double beta = 0, expE, expEtot, *fee = nullptr;
- gmx_int64_t nsteps;
+ int64_t nsteps;
int nexact, nnotexact;
int i, j, nout;
char buf[256], eebuf[100];
/* write the data */
if (nblock_hist > 0)
{
- gmx_int64_t sum = 0;
+ int64_t sum = 0;
/* histograms */
for (i = 0; i < fr->nblock; i++)
{
if (blk->id == enxDHHIST)
{
double foreign_lambda, dx;
- gmx_int64_t x0;
+ int64_t x0;
int nhist, derivative;
/* check the block types etc. */
int cur = 0;
#define NEXT (1-cur)
int nre, nfr;
- gmx_int64_t start_step;
+ int64_t start_step;
real start_t;
gmx_bool bDHDL;
gmx_bool bFoundStart, bCont, bVisco;