static void calc_fluctuation_props(FILE *fp,
gmx_bool bDriftCorr, real dt,
- int nset, int set[], int nmol,
+ int nset, int nmol,
char **leg, enerdata_t *edat,
int nbmin, int nbmax)
{
}
static void analyse_ener(gmx_bool bCorr, const char *corrfn,
- gmx_bool bFee, gmx_bool bSum, gmx_bool bFluct, gmx_bool bTempFluct,
+ gmx_bool bFee, gmx_bool bSum, gmx_bool bFluct,
gmx_bool bVisco, const char *visfn, int nmol,
gmx_large_int_t start_step, double start_t,
gmx_large_int_t step, double t,
strcpy(buf, "Shear Viscosity");
low_do_autocorr(corrfn, oenv, buf, edat->nframes, 3,
(edat->nframes+1)/2, eneset, Dt,
- eacNormal, 1, TRUE, FALSE, FALSE, 0.0, 0.0, 0, 1);
+ eacNormal, 1, TRUE, FALSE, FALSE, 0.0, 0.0, 0);
/* Now for bulk viscosity */
strcpy(buf, "Bulk Viscosity");
low_do_autocorr(corrfn, oenv, buf, edat->nframes, 1,
(edat->nframes+1)/2, &(eneset[11]), Dt,
- eacNormal, 1, TRUE, FALSE, FALSE, 0.0, 0.0, 0, 1);
+ eacNormal, 1, TRUE, FALSE, FALSE, 0.0, 0.0, 0);
factor = (Vaver*1e-26/(BOLTZMANN*Temp))*Dt;
fp = xvgropen(visfn, buf, "Time (ps)", "\\8h\\4 (cp)", oenv);
{
double dt = (frame[cur].t-start_t)/(edat.nframes-1);
analyse_ener(opt2bSet("-corr", NFILE, fnm), opt2fn("-corr", NFILE, fnm),
- bFee, bSum, bFluct, opt2parg_bSet("-nmol", npargs, ppa),
+ bFee, bSum, opt2parg_bSet("-nmol", npargs, ppa),
bVisco, opt2fn("-vis", NFILE, fnm),
nmol,
start_step, start_t, frame[cur].step, frame[cur].t,
oenv);
if (bFluctProps)
{
- calc_fluctuation_props(stdout, bDriftCorr, dt, nset, set, nmol, leg, &edat,
+ calc_fluctuation_props(stdout, bDriftCorr, dt, nset, nmol, leg, &edat,
nbmin, nbmax);
}
}