src/tools/hxprops.h

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