src/tools/hxprops.h

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  35
  36 #ifndef _hxprops_h
  37 #define _hxprops_h
  38
  39 #include <stdio.h>
  40 #include "typedefs.h"
  41
  42 #define PHI_AHX (-55.0)
  43 #define PSI_AHX (-45.0)
  44 /* Canonical values of the helix phi/psi angles */
  45
  46
  47 typedef struct {
  48   real phi,psi,pprms2;
  49   real jcaha;
  50   real d3,d4,d5,rmsa;
  51   bool bHelix;
  52   int  nhx;
  53   int  nrms,resno;
  54   int  Cprev,N,H,CA,C,O,Nnext;
  55   char label[32];
  56 } t_bb;
  57
  58 enum {
  59   efhRAD,  efhTWIST, efhRISE, efhLEN,
  60   efhDIP,  efhRMS,   efhRMSA, efhCD222,
  61   efhPPRMS,efhCPHI,  efhPHI,  efhPSI,
  62   efhHB3,  efhHB4,   efhHB5,  efhJCA,
  63   efhAHX,  efhNR
  64 };
  65
  66 extern real ahx_len(int gnx,atom_id index[],rvec x[],matrix box);
  67 /* Assume we have a list of Calpha atoms only! */
  68
  69 extern real ellipticity(int nres,t_bb bb[]);
  70
  71 extern real radius(FILE *fp,int nca,atom_id ca_index[],rvec x[]);
  72 /* Assume we have calphas */
  73
  74 extern real twist(FILE *fp,int nca,atom_id caindex[],rvec x[]);
  75 /* Calculate the twist of the helix */
  76
  77 extern real pprms(FILE *fp,int nbb,t_bb bb[]);
  78 /* Calculate the average RMS from canonical phi/psi values
  79  * and the distance per residue
  80  */
  81
  82 extern real ca_phi(int gnx,atom_id index[],rvec x[],matrix box);
  83 /* Assume we have a list of Calpha atoms only! */
  84
  85 extern real dip(int nbb,atom_id bbind[],rvec x[],t_atom atom[]);
  86
  87 extern real rise(int gnx,atom_id index[],rvec x[]);
  88 /* Assume we have a list of Calpha atoms only! */
  89
  90 extern void av_hblen(FILE *fp3,FILE *fp3a,
  91                      FILE *fp4,FILE *fp4a,
  92                      FILE *fp5,FILE *fp5a,
  93                      real t,int nres,t_bb bb[]);
  94
  95 extern void av_phipsi(FILE *fphi,FILE *fpsi,FILE *fphi2,FILE *fpsi2,
  96                       real t,int nres,t_bb bb[]);
  97
  98 extern t_bb *mkbbind(const char *fn,int *nres,int *nbb,int res0,
  99                      int *nall,atom_id **index,
 100                      char ***atomname,t_atom atom[],
 101                      t_resinfo *resinfo);
 102
 103 extern void do_start_end(int nres,t_bb bb[],rvec x[],int *nbb,
 104                          atom_id bbindex[],int *nca,atom_id caindex[],
 105                          bool bRange,int rStart,int rEnd);
 106
 107 extern void calc_hxprops(int nres,t_bb bb[],rvec x[],matrix box);
 108
 109 extern void pr_bb(FILE *fp,int nres,t_bb bb[]);
 110
 111 #endif