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