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