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41 /* must correspond with 'leg' g_chi.c:727 */
43 edPhi = 0, edPsi, edOmega, edChi1, edChi2, edChi3, edChi4, edChi5, edChi6, edMax
47 edPrintST = 0, edPrintRO
52 #define MAXCHI edMax-NONCHI
53 #define NROT 4 /* number of rotamers: 1=g(-), 2=t, 3=g(+), 0=other */
56 int minO, minC, H, N, C, O, Cn[MAXCHI+3];
57 } t_dihatms; /* Cn[0]=N, Cn[1]=Ca, Cn[2]=Cb etc. */
62 int index; /* Index for amino acids (histograms) */
63 int j0[edMax]; /* Index in dih array (phi angle is first...) */
68 real rot_occ[edMax][NROT];
72 extern void do_pp2shifts(FILE *fp, int nframes,
73 int nlist, t_dlist dlist[], real **dih);
75 extern gmx_bool has_dihedral(int Dih, t_dlist *dl);
77 extern t_dlist *mk_dlist(FILE *log,
78 t_atoms *atoms, int *nlist,
79 gmx_bool bPhi, gmx_bool bPsi, gmx_bool bChi, int maxchi,
80 int r0, gmx_residuetype_t rt);
82 extern void pr_dlist(FILE *fp, int nl, t_dlist dl[], real dt, int printtype,
83 gmx_bool bPhi, gmx_bool bPsi, gmx_bool bChi, gmx_bool bOmega, int maxchi);
85 extern int pr_trans(FILE *fp, int nl, t_dlist dl[], real dt, int Xi);
87 extern void mk_chi_lookup (int **lookup, int maxchi, real **dih,
88 int nlist, t_dlist dlist[]);
90 extern void get_chi_product_traj (real **dih, int nframes, int nangles,
91 int nlist, int maxchi, t_dlist dlist[], real time[],
92 int **lookup, int *multiplicity, gmx_bool bRb, gmx_bool bNormalize,