src/tools/pp2shift.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
  22  * bugs must be traceable. We will be happy to consider code for
  23  * inclusion in the official distribution, but derived work must not
  24  * be called official GROMACS. Details are found in the README & COPYING
  25  * files - if they are missing, get the official version at www.gromacs.org.
  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
  28  * the papers on the package - you can find them in the top README file.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
  32  * And Hey:
  33  * Green Red Orange Magenta Azure Cyan Skyblue
  34  */
  35
  36 #ifndef _pp2shift_h
  37 #define _pp2shift_h
  38
  39 #include "typedefs.h"
  40
  41 /* must correspond with 'leg' g_chi.c:727 */
  42 enum { edPhi=0, edPsi, edOmega, edChi1, edChi2, edChi3, edChi4, edChi5, edChi6, edMax };
  43
  44 enum { edPrintST=0,edPrintRO } ;
  45
  46 #define NHISTO 360
  47 #define NONCHI 3
  48 #define MAXCHI edMax-NONCHI
  49 #define NROT 4  /* number of rotamers: 1=g(-), 2=t, 3=g(+), 0=other */
  50
  51 typedef struct {
  52   int minO,minC,H,N,C,O,Cn[MAXCHI+3];
  53 } t_dihatms; /* Cn[0]=N, Cn[1]=Ca, Cn[2]=Cb etc. */
  54
  55 typedef struct {
  56   char name[12];
  57   int  resnr;
  58   int  index;       /* Index for amino acids (histograms) */
  59   int  j0[edMax];   /* Index in dih array (phi angle is first...) */
  60   t_dihatms  atm;
  61   int  b[edMax];
  62   int  ntr[edMax];
  63   real S2[edMax];
  64   real rot_occ[edMax][NROT];
  65
  66 } t_dlist;
  67
  68 extern void do_pp2shifts(FILE *fp,int nframes,
  69                          int nlist,t_dlist dlist[],real **dih);
  70
  71 extern gmx_bool has_dihedral(int Dih,t_dlist *dl);
  72
  73 extern t_dlist *mk_dlist(FILE *log,
  74                          t_atoms *atoms, int *nlist,
  75                          gmx_bool bPhi, gmx_bool bPsi, gmx_bool bChi, int maxchi,
  76                          int r0, gmx_residuetype_t rt);
  77
  78 extern void pr_dlist(FILE *fp,int nl,t_dlist dl[],real dt,  int printtype,
  79 gmx_bool bPhi, gmx_bool bPsi,gmx_bool bChi,gmx_bool bOmega, int maxchi);
  80
  81 extern int pr_trans(FILE *fp,int nl,t_dlist dl[],real dt,int Xi);
  82
  83 extern void mk_chi_lookup (int **lookup, int maxchi, real **dih,
  84                            int nlist, t_dlist dlist[]) ;
  85
  86 extern void get_chi_product_traj (real **dih,int nframes,int nangles,
  87                            int nlist,int maxchi, t_dlist dlist[], real time[],
  88                            int **lookup,int *xity,gmx_bool bRb,gmx_bool bNormalize,
  89                            real core_frac);
  90
  91 #endif
  92
  93
  94
  95