void ana_dih_trans(const char *fn_trans,const char *fn_histo,
real **dih,int nframes,int nangles,
- const char *grpname,real t0,real dt,gmx_bool bRb,
+ const char *grpname,real *time,gmx_bool bRb,
const output_env_t oenv)
{
/* just a wrapper; declare extra args, then chuck away at end. */
low_ana_dih_trans(TRUE, fn_trans,TRUE, fn_histo, maxchi,
dih, nlist, dlist, nframes,
- nangles, grpname, multiplicity, t0, dt, bRb, 0.5,oenv);
+ nangles, grpname, multiplicity, time, bRb, 0.5,oenv);
sfree(dlist);
sfree(multiplicity);
void low_ana_dih_trans(gmx_bool bTrans, const char *fn_trans,
gmx_bool bHisto, const char *fn_histo, int maxchi,
real **dih, int nlist, t_dlist dlist[], int nframes,
- int nangles, const char *grpname, int multiplicity[],
- real t0, real dt, gmx_bool bRb, real core_frac,
+ int nangles, const char *grpname, int multiplicity[],
+ real *time, gmx_bool bRb, real core_frac,
const output_env_t oenv)
{
FILE *fp;
real ttime,tt;
real *rot_occ[NROT] ;
int (*calc_bin)(real,int,real);
+ real dt;
+
+ if (1 <= nframes) {
+ return;
+ }
+ /* Assumes the frames are equally spaced in time */
+ dt=(time[nframes-1]-time[0])/(nframes-1);
/* Analysis of dihedral transitions */
fprintf(stderr,"Now calculating transitions...\n");
sprintf(title,"Number of transitions: %s",grpname);
fp=xvgropen(fn_trans,title,"Time (ps)","# transitions/timeframe",oenv);
for(j=0; (j<nframes); j++) {
- tt = t0+j*dt;
- fprintf(fp,"%10.3f %10d\n",tt,tr_f[j]);
+ fprintf(fp,"%10.3f %10d\n",time[j],tr_f[j]);
}
ffclose(fp);
}