src/tools/pp2shift.h

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  38
  39 #ifndef _pp2shift_h
  40 #define _pp2shift_h
  41
  42 #include "typedefs.h"
  43
  44 /* must correspond with 'leg' g_chi.c:727 */
  45 enum { edPhi=0, edPsi, edOmega, edChi1, edChi2, edChi3, edChi4, edChi5, edChi6, edMax };
  46
  47 enum { edPrintST=0,edPrintRO } ;
  48
  49 #define NHISTO 360
  50 #define NONCHI 3
  51 #define MAXCHI edMax-NONCHI
  52 #define NROT 4  /* number of rotamers: 1=g(-), 2=t, 3=g(+), 0=other */
  53
  54 typedef struct {
  55   int minO,minC,H,N,C,O,Cn[MAXCHI+3];
  56 } t_dihatms; /* Cn[0]=N, Cn[1]=Ca, Cn[2]=Cb etc. */
  57
  58 typedef struct {
  59   char name[12];
  60   int  resnr;
  61   int  index;       /* Index for amino acids (histograms) */
  62   int  j0[edMax];   /* Index in dih array (phi angle is first...) */
  63   t_dihatms  atm;
  64   int  b[edMax];
  65   int  ntr[edMax];
  66   real S2[edMax];
  67   real rot_occ[edMax][NROT];
  68
  69 } t_dlist;
  70
  71 extern void do_pp2shifts(FILE *fp,int nframes,
  72                          int nlist,t_dlist dlist[],real **dih);
  73
  74 extern gmx_bool has_dihedral(int Dih,t_dlist *dl);
  75
  76 extern t_dlist *mk_dlist(FILE *log,
  77                          t_atoms *atoms, int *nlist,
  78                          gmx_bool bPhi, gmx_bool bPsi, gmx_bool bChi, int maxchi,
  79                          int r0, gmx_residuetype_t rt);
  80
  81 extern void pr_dlist(FILE *fp,int nl,t_dlist dl[],real dt,  int printtype,
  82 gmx_bool bPhi, gmx_bool bPsi,gmx_bool bChi,gmx_bool bOmega, int maxchi);
  83
  84 extern int pr_trans(FILE *fp,int nl,t_dlist dl[],real dt,int Xi);
  85
  86 extern void mk_chi_lookup (int **lookup, int maxchi, real **dih,
  87                            int nlist, t_dlist dlist[]) ;
  88
  89 extern void get_chi_product_traj (real **dih,int nframes,int nangles,
  90                            int nlist,int maxchi, t_dlist dlist[], real time[],
  91                            int **lookup,int *multiplicity,gmx_bool bRb,gmx_bool bNormalize,
  92                            real core_frac);
  93
  94 #endif
  95
  96
  97
  98