src/gromacs/gmxana/nrama.h

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  37
  38 #ifndef GMX_GMXANA_NRAMA_H
  39 #define GMX_GMXANA_NRAMA_H
  40
  41 #include "typedefs.h"
  42 #include "oenv.h"
  43 #include "../fileio/trxio.h"
  44
  45 #ifdef __cplusplus
  46 extern "C" {
  47 #endif
  48
  49 typedef struct {
  50     gmx_bool bShow;
  51     char    *label;
  52     int      iphi, ipsi; /* point in the dih array of xr... */
  53 } t_phipsi;
  54
  55 typedef struct {
  56     atom_id ai[4];
  57     int     mult;
  58     real    phi0;
  59     real    ang;
  60 } t_dih;
  61
  62 typedef struct {
  63     int          ndih;
  64     t_dih       *dih;
  65     int          npp;
  66     t_phipsi    *pp;
  67     t_trxstatus *traj;
  68     int          natoms;
  69     int          amin, amax;
  70     real         t;
  71     rvec        *x;
  72     matrix       box;
  73     t_idef      *idef;
  74     int          ePBC;
  75     output_env_t oenv;
  76 } t_xrama;
  77
  78 t_topology *init_rama(const output_env_t oenv, const char *infile,
  79                       const char *topfile, t_xrama *xr, int mult);
  80
  81 gmx_bool new_data(t_xrama *xr);
  82
  83 #ifdef __cplusplus
  84 }
  85 #endif
  86
  87 #endif  /* GMX_GMXANA_NRAMA_H */