4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
12 * Copyright (c) 1991-1999
13 * BIOSON Research Institute, Dept. of Biophysical Chemistry
14 * University of Groningen, The Netherlands
17 * GROMACS: A message-passing parallel molecular dynamics implementation
18 * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
19 * Comp. Phys. Comm. 91, 43-56 (1995)
21 * Also check out our WWW page:
22 * http://md.chem.rug.nl/~gmx
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34 /* The bools indicate whether a field was read from the trajectory.
35 * Do not try to use a pointer when its bool is FALSE, as memory might
40 int flags; /* flags for read_first/next_frame */
41 int not_ok; /* integrity flags (see statutil.h */
42 int natoms; /* number of atoms (atoms, x, v, f) */
43 real t0; /* time of the first frame, needed *
44 * for skipping frames with -dt */
46 char *title; /* title of the frame */
48 int step; /* MD step number */
50 real time; /* time of the frame */
52 real lambda; /* free energy perturbation lambda */
54 t_atoms *atoms; /* atoms struct (natoms) */
56 real prec; /* precision of x, fraction of 1 nm */
58 rvec *x; /* coordinates (natoms) */
60 rvec *v; /* velocities (natoms) */
62 rvec *f; /* forces (natoms) */
64 matrix box; /* the 3 box vectors */