include/nrama.h

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  38
  39 #ifndef _nrama_h
  40 #define _nrama_h
  41 #include "visibility.h"
  42 #include "typedefs.h"
  43 #include "statutil.h"
  44 #include "mshift.h"
  45
  46 #ifdef __cplusplus
  47 extern "C" {
  48 #endif
  49
  50 typedef struct {
  51     gmx_bool bShow;
  52     char    *label;
  53     int      iphi, ipsi; /* point in the dih array of xr... */
  54 } t_phipsi;
  55
  56 typedef struct {
  57     atom_id ai[4];
  58     int     mult;
  59     real    phi0;
  60     real    ang;
  61 } t_dih;
  62
  63 typedef struct {
  64     int          ndih;
  65     t_dih       *dih;
  66     int          npp;
  67     t_phipsi    *pp;
  68     t_trxstatus *traj;
  69     int          natoms;
  70     int          amin, amax;
  71     real         t;
  72     rvec        *x;
  73     matrix       box;
  74     t_idef      *idef;
  75     int          ePBC;
  76     output_env_t oenv;
  77 } t_xrama;
  78
  79 GMX_LIBGMX_EXPORT
  80 t_topology *init_rama(const output_env_t oenv, const char *infile,
  81                       const char *topfile, t_xrama *xr, int mult);
  82
  83 GMX_LIBGMX_EXPORT
  84 gmx_bool new_data(t_xrama *xr);
  85
  86 #ifdef __cplusplus
  87 }
  88 #endif
  89
  90 #endif  /* _nrama_h */