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33 * GRoups of Organic Molecules in ACtion for Science
36 /* The gmx_bools indicate whether a field was read from the trajectory.
37 * Do not try to use a pointer when its gmx_bool is FALSE, as memory might
50 typedef struct gmxvmdplugin t_gmxvmdplugin;
52 typedef struct trxframe
54 int flags; /* flags for read_first/next_frame */
55 int not_ok; /* integrity flags (see statutil.h */
56 gmx_bool bDouble; /* Double precision? */
57 int natoms; /* number of atoms (atoms, x, v, f) */
58 real t0; /* time of the first frame, needed *
59 * for skipping frames with -dt */
60 real tpf; /* time of the previous frame, not */
61 /* the read, but real file frames */
62 real tppf; /* time of two frames ago */
63 /* tpf and tppf are needed to */
64 /* correct rounding errors for -e */
66 const char *title; /* title of the frame */
68 int step; /* MD step number */
70 real time; /* time of the frame */
72 gmx_bool bFepState; /* does it contain fep_state? */
73 real lambda; /* free energy perturbation lambda */
74 int fep_state; /* which fep state are we in? */
76 t_atoms *atoms; /* atoms struct (natoms) */
78 real prec; /* precision of x, fraction of 1 nm */
80 rvec *x; /* coordinates (natoms) */
82 rvec *v; /* velocities (natoms) */
84 rvec *f; /* forces (natoms) */
86 matrix box; /* the 3 box vectors */
88 int ePBC; /* the type of pbc */
89 t_gmxvmdplugin* vmdplugin;