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44 #define PHI_AHX (-55.0)
45 #define PSI_AHX (-45.0)
46 /* Canonical values of the helix phi/psi angles */
50 real phi, psi, pprms2;
52 real d3, d4, d5, rmsa;
56 int Cprev, N, H, CA, C, O, Nnext;
61 efhRAD, efhTWIST, efhRISE, efhLEN,
62 efhDIP, efhRMS, efhRMSA, efhCD222,
63 efhPPRMS, efhCPHI, efhPHI, efhPSI,
64 efhHB3, efhHB4, efhHB5, efhJCA,
68 extern real ahx_len(int gnx, atom_id index[], rvec x[]);
69 /* Assume we have a list of Calpha atoms only! */
71 extern real ellipticity(int nres, t_bb bb[]);
73 extern real radius(FILE *fp, int nca, atom_id ca_index[], rvec x[]);
74 /* Assume we have calphas */
76 extern real twist(int nca, atom_id caindex[], rvec x[]);
77 /* Calculate the twist of the helix */
79 extern real pprms(FILE *fp, int nbb, t_bb bb[]);
80 /* Calculate the average RMS from canonical phi/psi values
81 * and the distance per residue
84 extern real ca_phi(int gnx, atom_id index[], rvec x[]);
85 /* Assume we have a list of Calpha atoms only! */
87 extern real dip(int nbb, atom_id bbind[], rvec x[], t_atom atom[]);
89 extern real rise(int gnx, atom_id index[], rvec x[]);
90 /* Assume we have a list of Calpha atoms only! */
92 extern void av_hblen(FILE *fp3, FILE *fp3a,
93 FILE *fp4, FILE *fp4a,
94 FILE *fp5, FILE *fp5a,
95 real t, int nres, t_bb bb[]);
97 extern void av_phipsi(FILE *fphi, FILE *fpsi, FILE *fphi2, FILE *fpsi2,
98 real t, int nres, t_bb bb[]);
100 extern t_bb *mkbbind(const char *fn, int *nres, int *nbb, int res0,
101 int *nall, atom_id **index,
102 char ***atomname, t_atom atom[],
105 extern void do_start_end(int nres, t_bb bb[], int *nbb,
106 atom_id bbindex[], int *nca, atom_id caindex[],
107 gmx_bool bRange, int rStart, int rEnd);
109 extern void calc_hxprops(int nres, t_bb bb[], rvec x[]);
111 extern void pr_bb(FILE *fp, int nres, t_bb bb[]);