src/gromacs/gmxana/hxprops.h

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  37
  38 #ifndef _hxprops_h
  39 #define _hxprops_h
  40
  41 #include <stdio.h>
  42
  43 #include "gromacs/math/vectypes.h"
  44 #include "gromacs/topology/idef.h"
  45 #include "gromacs/utility/basedefinitions.h"
  46 #include "gromacs/utility/real.h"
  47
  48 struct t_atom;
  49 struct t_resinfo;
  50
  51 #ifdef __cplusplus
  52 extern "C"
  53 {
  54 #endif
  55
  56 #define PHI_AHX (-55.0)
  57 #define PSI_AHX (-45.0)
  58 /* Canonical values of the helix phi/psi angles */
  59
  60
  61 typedef struct {
  62     real     phi, psi, pprms2;
  63     real     jcaha;
  64     real     d3, d4, d5, rmsa;
  65     gmx_bool bHelix;
  66     int      nhx;
  67     int      nrms, resno;
  68     int      Cprev, N, H, CA, C, O, Nnext;
  69     char     label[32];
  70 } t_bb;
  71
  72 enum {
  73     efhRAD,  efhTWIST, efhRISE, efhLEN,
  74     efhDIP,  efhRMS,   efhRMSA, efhCD222,
  75     efhPPRMS, efhCPHI,  efhPHI,  efhPSI,
  76     efhHB3,  efhHB4,   efhHB5,  efhJCA,
  77     efhAHX,  efhNR
  78 };
  79
  80 extern real ahx_len(int gnx, const int index[], rvec x[]);
  81 /* Assume we have a list of Calpha atoms only! */
  82
  83 extern real ellipticity(int nres, t_bb bb[]);
  84
  85 extern real radius(FILE *fp, int nca, const int ca_index[], rvec x[]);
  86 /* Assume we have calphas */
  87
  88 extern real twist(int nca, const int caindex[], rvec x[]);
  89 /* Calculate the twist of the helix */
  90
  91 extern real pprms(FILE *fp, int nbb, t_bb bb[]);
  92 /* Calculate the average RMS from canonical phi/psi values
  93  * and the distance per residue
  94  */
  95
  96 extern real ca_phi(int gnx, const int index[], rvec x[]);
  97 /* Assume we have a list of Calpha atoms only! */
  98
  99 extern real dip(int nbb, const int bbind[], const rvec x[], const t_atom atom[]);
 100
 101 extern real rise(int gnx, const int index[], rvec x[]);
 102 /* Assume we have a list of Calpha atoms only! */
 103
 104 extern void av_hblen(FILE *fp3, FILE *fp3a,
 105                      FILE *fp4, FILE *fp4a,
 106                      FILE *fp5, FILE *fp5a,
 107                      real t, int nres, t_bb bb[]);
 108
 109 extern void av_phipsi(FILE *fphi, FILE *fpsi, FILE *fphi2, FILE *fpsi2,
 110                       real t, int nres, t_bb bb[]);
 111
 112 extern t_bb *mkbbind(const char *fn, int *nres, int *nbb, int res0,
 113                      int *nall, int **index,
 114                      char ***atomname, t_atom atom[],
 115                      t_resinfo *resinfo);
 116
 117 extern void do_start_end(int nres, t_bb bb[], int *nbb,
 118                          int bbindex[], int *nca, int caindex[],
 119                          gmx_bool bRange, int rStart, int rEnd);
 120
 121 extern void calc_hxprops(int nres, t_bb bb[], const rvec x[]);
 122
 123 extern void pr_bb(FILE *fp, int nres, t_bb bb[]);
 124
 125 #ifdef __cplusplus
 126 }
 127 #endif
 128
 129 #endif