src/tools/hxprops.h

   1 /*
   2  * $Id$
   3  *
   4  *       This source code is part of
   5  *
   6  *        G   R   O   M   A   C   S
   7  *
   8  * GROningen MAchine for Chemical Simulations
   9  *
  10  *               VERSION 2.0
  11  *
  12  * Copyright (c) 1991-1999
  13  * BIOSON Research Institute, Dept. of Biophysical Chemistry
  14  * University of Groningen, The Netherlands
  15  *
  16  * Please refer to:
  17  * GROMACS: A message-passing parallel molecular dynamics implementation
  18  * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
  19  * Comp. Phys. Comm. 91, 43-56 (1995)
  20  *
  21  * Also check out our WWW page:
  22  * http://md.chem.rug.nl/~gmx
  23  * or e-mail to:
  24  * gromacs@chem.rug.nl
  25  *
  26  * And Hey:
  27  * Great Red Oystrich Makes All Chemists Sane
  28  */
  29
  30 #ifndef _hxprops_h
  31 #define _hxprops_h
  32
  33 static char *SRCID_hxprops_h = "$Id$";
  34
  35 #include <stdio.h>
  36 #include "typedefs.h"
  37
  38 #define PHI_AHX (-55.0)
  39 #define PSI_AHX (-45.0)
  40 /* Canonical values of the helix phi/psi angles */
  41
  42
  43 typedef struct {
  44   real phi,psi,pprms2;
  45   real jcaha;
  46   real d3,d4,d5,rmsa;
  47   bool bHelix;
  48   int  nhx;
  49   int  nrms,resno;
  50   int  Cprev,N,H,CA,C,O,Nnext;
  51   char label[32];
  52 } t_bb;
  53
  54 enum {
  55   efhRAD,  efhTWIST, efhRISE, efhLEN,
  56   efhDIP,  efhRMS,   efhRMSA, efhCD222,
  57   efhPPRMS,efhCPHI,  efhPHI,  efhPSI,
  58   efhHB3,  efhHB4,   efhHB5,  efhJCA,
  59   efhAHX,  efhNR
  60 };
  61
  62 extern real ahx_len(int gnx,atom_id index[],rvec x[],matrix box);
  63 /* Assume we have a list of Calpha atoms only! */
  64
  65 extern real ellipticity(int nres,t_bb bb[]);
  66
  67 extern real radius(FILE *fp,int nca,atom_id ca_index[],rvec x[]);
  68 /* Assume we have calphas */
  69
  70 extern real twist(FILE *fp,int nca,atom_id caindex[],rvec x[]);
  71 /* Calculate the twist of the helix */
  72
  73 extern real pprms(FILE *fp,int nbb,t_bb bb[]);
  74 /* Calculate the average RMS from canonical phi/psi values
  75  * and the distance per residue
  76  */
  77
  78 extern real ca_phi(int gnx,atom_id index[],rvec x[],matrix box);
  79 /* Assume we have a list of Calpha atoms only! */
  80
  81 extern real dip(int nbb,atom_id bbind[],rvec x[],t_atom atom[]);
  82
  83 extern real rise(int gnx,atom_id index[],rvec x[]);
  84 /* Assume we have a list of Calpha atoms only! */
  85
  86 extern void av_hblen(FILE *fp3,FILE *fp3a,
  87                      FILE *fp4,FILE *fp4a,
  88                      FILE *fp5,FILE *fp5a,
  89                      real t,int nres,t_bb bb[]);
  90
  91 extern void av_phipsi(FILE *fphi,FILE *fpsi,FILE *fphi2,FILE *fpsi2,
  92                       real t,int nres,t_bb bb[]);
  93
  94 extern t_bb *mkbbind(char *fn,int *nres,int *nbb,int res0,
  95                      int *nall,atom_id **index,
  96                      char ***atomname,t_atom atom[],
  97                      char ***resname);
  98
  99 extern void do_start_end(int nres,t_bb bb[],rvec x[],int *nbb,
 100                          atom_id bbindex[],int *nca,atom_id caindex[],
 101                          bool bRange,int rStart,int rEnd);
 102
 103 extern void calc_hxprops(int nres,t_bb bb[],rvec x[],matrix box);
 104
 105 extern void pr_bb(FILE *fp,int nres,t_bb bb[]);
 106
 107 #endif