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34 * Good ROcking Metal Altar for Chronical Sinners
40 /* The bools indicate whether a field was read from the trajectory.
41 * Do not try to use a pointer when its bool is FALSE, as memory might
46 int flags; /* flags for read_first/next_frame */
47 int not_ok; /* integrity flags (see statutil.h */
48 int natoms; /* number of atoms (atoms, x, v, f) */
49 real t0; /* time of the first frame, needed *
50 * for skipping frames with -dt */
52 char *title; /* title of the frame */
54 int step; /* MD step number */
56 real time; /* time of the frame */
58 real lambda; /* free energy perturbation lambda */
60 t_atoms *atoms; /* atoms struct (natoms) */
62 real prec; /* precision of x, fraction of 1 nm */
64 rvec *x; /* coordinates (natoms) */
66 rvec *v; /* velocities (natoms) */
68 rvec *f; /* forces (natoms) */
70 matrix box; /* the 3 box vectors */