static void print_transitions(const char *fn, int maxchi, int nlist,
- t_dlist dlist[], t_atoms *atoms, rvec x[],
- matrix box, gmx_bool bPhi, gmx_bool bPsi, gmx_bool bChi, real dt,
+ t_dlist dlist[], real dt,
const output_env_t oenv)
{
/* based on order_params below */
* added multiplicity */
snew(multiplicity, ndih);
- mk_multiplicity_lookup(multiplicity, maxchi, dih, nlist, dlist, ndih);
+ mk_multiplicity_lookup(multiplicity, maxchi, nlist, dlist, ndih);
strcpy(grpname, "All residues, ");
if (bPhi)
/* transitions to xvg */
if (bDo_rt)
{
- print_transitions(opt2fn("-rt", NFILE, fnm), maxchi, nlist, dlist,
- &atoms, x, box, bPhi, bPsi, bChi, traj_t_ns, oenv);
+ print_transitions(opt2fn("-rt", NFILE, fnm), maxchi, nlist, dlist, traj_t_ns, oenv);
}
/* chi_product trajectories (ie one "rotamer number" for each residue) */
{
snew(chi_lookup[i], maxchi);
}
- mk_chi_lookup(chi_lookup, maxchi, dih, nlist, dlist);
+ mk_chi_lookup(chi_lookup, maxchi, nlist, dlist);
- get_chi_product_traj(dih, nf, nactdih, nlist,
+ get_chi_product_traj(dih, nf, nactdih,
maxchi, dlist, time, chi_lookup, multiplicity,
FALSE, bNormHisto, core_frac, bAll,
opt2fn("-cp", NFILE, fnm), oenv);