src/tools/pp2shift.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 _pp2shift_h
  31 #define _pp2shift_h
  32
  33 static char *SRCID_pp2shift_h = "$Id$";
  34
  35 #include "typedefs.h"
  36
  37 enum { edPhi=0, edPsi, edOmega, edChi1, edChi2, edChi3, edChi4, edChi5, edChi6, edMax };
  38
  39 #define NHISTO 360
  40 #define NONCHI 3
  41 #define MAXCHI edMax-NONCHI
  42
  43 typedef struct {
  44   int minO,minC,H,N,C,O,Cn[MAXCHI+3];
  45 } t_dihatms; /* Cn[0]=N, Cn[1]=Ca, Cn[2]=Cb etc. */
  46
  47 typedef struct {
  48   char name[12];
  49   int  resnr;
  50   int  index;       /* Index for amino acids (histograms) */
  51   int  j0[edMax];   /* Index in dih array (phi angle is first...) */
  52   t_dihatms  atm;
  53   int  b[edMax];
  54   int  ntr[edMax];
  55   real S2[edMax];
  56 } t_dlist;
  57
  58 extern void do_pp2shifts(FILE *fp,int nframes,
  59                          int nlist,t_dlist dlist[],real **dih);
  60
  61 extern bool has_dihedral(int Dih,t_dlist *dl);
  62
  63 extern t_dlist *mk_dlist(FILE *log,
  64                          t_atoms *atoms, int *nlist,
  65                          bool bPhi, bool bPsi, bool bChi, int maxchi,
  66                          int r0,int naa,char **aa);
  67
  68 extern void pr_dlist(FILE *fp,int nl,t_dlist dl[],real dt);
  69
  70 extern int pr_trans(FILE *fp,int nl,t_dlist dl[],real dt,int Xi);
  71
  72
  73 #endif