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43 #include "gromacs/math/vectypes.h"
44 #include "gromacs/topology/idef.h"
45 #include "gromacs/utility/basedefinitions.h"
46 #include "gromacs/utility/real.h"
51 #define PHI_AHX (-55.0)
52 #define PSI_AHX (-45.0)
53 /* Canonical values of the helix phi/psi angles */
56 /*! \internal \brief Struct containing properties of a residue in a protein backbone. */
59 //! Protein backbone phi angle.
61 //! Protein backbone psi angle.
63 //! RMS distance of phi and psi angles from ideal helix
65 //! Estimated J-coupling value
67 //! Value of 3 turn helix?
69 //! Value of 4 turn helix?
73 //! Average of RMS for analysis.
75 //! If the structure is helical.
77 //! Number of elliptical elements
79 //! Average RMS Deviation when atoms of this residue are fitted to ideal helix
81 //! Residue index for output, relative to gmx_helix -r0 value
83 //! Index for previous carbon.
85 //! Index for backbone nitrogen.
87 //! Index for backbone NH hydrogen.
89 //! Index for alpha carbon.
91 //! Index for carbonyl carbon.
93 //! Index for carbonyl oxygen.
95 //! Index for next backbone nitrogen.
97 //! Name for this residue.
123 extern real ahx_len(int gnx, const int index[], rvec x[]);
124 /* Assume we have a list of Calpha atoms only! */
126 extern real ellipticity(int nres, t_bb bb[]);
128 extern real radius(FILE* fp, int nca, const int ca_index[], rvec x[]);
129 /* Assume we have calphas */
131 extern real twist(int nca, const int caindex[], rvec x[]);
132 /* Calculate the twist of the helix */
134 extern real pprms(FILE* fp, int nbb, t_bb bb[]);
135 /* Calculate the average RMS from canonical phi/psi values
136 * and the distance per residue
139 extern real ca_phi(int gnx, const int index[], rvec x[]);
140 /* Assume we have a list of Calpha atoms only! */
142 extern real dip(int nbb, const int bbind[], const rvec x[], const t_atom atom[]);
144 extern real rise(int gnx, const int index[], rvec x[]);
145 /* Assume we have a list of Calpha atoms only! */
148 av_hblen(FILE* fp3, FILE* fp3a, FILE* fp4, FILE* fp4a, FILE* fp5, FILE* fp5a, real t, int nres, t_bb bb[]);
150 extern void av_phipsi(FILE* fphi, FILE* fpsi, FILE* fphi2, FILE* fpsi2, real t, int nres, t_bb bb[]);
152 /*! \brief Allocate and fill an array of information about residues in a protein backbone.
154 * The user is propted for an index group of protein residues (little
155 * error checking occurs). For the number of residues found in the
156 * selected group, nbb entries are made in the returned array. Each
157 * entry contains the atom indices of the N, H, CA, C and O atoms (for
158 * PRO, H means CD), as well as the C of the previous residue and the
159 * N of the next (-1 if not found).
161 * In the output array, the first residue will be numbered starting
163 extern t_bb* mkbbind(const char* fn,
173 extern void do_start_end(int nres,
183 extern void calc_hxprops(int nres, t_bb bb[], const rvec x[]);
185 extern void pr_bb(FILE* fp, int nres, t_bb bb[]);