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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 "gromacs/math/vectypes.h"
47 #include "gromacs/utility/basedefinitions.h"
48 #include "gromacs/utility/real.h"
56 typedef struct gmxvmdplugin t_gmxvmdplugin;
58 typedef struct t_trxframe
60 int flags; /* flags for read_first/next_frame */
61 int not_ok; /* integrity flags */
62 gmx_bool bDouble; /* Double precision? */
63 int natoms; /* number of atoms (atoms, x, v, f) */
64 real t0; /* time of the first frame, needed *
65 * for skipping frames with -dt */
66 real tf; /* internal frame time - DO NOT CHANGE */
67 real tpf; /* time of the previous frame, not */
68 /* the read, but real file frames */
69 real tppf; /* time of two frames ago */
70 /* tpf and tppf are needed to */
71 /* correct rounding errors for -e */
73 const char *title; /* title of the frame */
75 int step; /* MD step number */
77 real time; /* time of the frame */
79 gmx_bool bFepState; /* does it contain fep_state? */
80 real lambda; /* free energy perturbation lambda */
81 int fep_state; /* which fep state are we in? */
83 struct t_atoms *atoms; /* atoms struct (natoms) */
85 real prec; /* precision of x, fraction of 1 nm */
87 rvec *x; /* coordinates (natoms) */
89 rvec *v; /* velocities (natoms) */
91 rvec *f; /* forces (natoms) */
93 matrix box; /* the 3 box vectors */
95 int ePBC; /* the type of pbc */
96 t_gmxvmdplugin* vmdplugin;