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 typedef struct {
  48     gmx_bool bShow;
  49     char    *label;
  50     int      iphi, ipsi; /* point in the dih array of xr... */
  51 } t_phipsi;
  52
  53 typedef struct {
  54     int     ai[4];
  55     int     mult;
  56     real    phi0;
  57     real    ang;
  58 } t_dih;
  59
  60 typedef struct {
  61     int               ndih;
  62     t_dih            *dih;
  63     int               npp;
  64     t_phipsi         *pp;
  65     t_trxstatus      *traj;
  66     int               natoms;
  67     int               amin, amax;
  68     real              t;
  69     rvec             *x;
  70     matrix            box;
  71     t_idef           *idef;
  72     int               ePBC;
  73     gmx_output_env_t *oenv;
  74 } t_xrama;
  75
  76 t_topology *init_rama(gmx_output_env_t *oenv, const char *infile,
  77                       const char *topfile, t_xrama *xr, int mult);
  78
  79 gmx_bool new_data(t_xrama *xr);
  80
  81 #endif  /* GMX_GMXANA_NRAMA_H */