/usr/include/gromacs/fileio/trx.h is in libgromacs-dev 5.1.2-1ubuntu1.
This file is owned by root:root, with mode 0o644.
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* This file is part of the GROMACS molecular simulation package.
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/* The gmx_bools indicate whether a field was read from the trajectory.
* Do not try to use a pointer when its gmx_bool is FALSE, as memory might
* not be allocated.
*/
#ifndef GMX_FILEIO_TRX_H
#define GMX_FILEIO_TRX_H
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/real.h"
#ifdef __cplusplus
extern "C" {
#endif
struct t_atoms;
typedef struct gmxvmdplugin t_gmxvmdplugin;
typedef struct t_trxframe
{
int flags; /* flags for read_first/next_frame */
int not_ok; /* integrity flags */
gmx_bool bDouble; /* Double precision? */
int natoms; /* number of atoms (atoms, x, v, f) */
real t0; /* time of the first frame, needed *
* for skipping frames with -dt */
real tf; /* internal frame time - DO NOT CHANGE */
real tpf; /* time of the previous frame, not */
/* the read, but real file frames */
real tppf; /* time of two frames ago */
/* tpf and tppf are needed to */
/* correct rounding errors for -e */
gmx_bool bTitle;
const char *title; /* title of the frame */
gmx_bool bStep;
int step; /* MD step number */
gmx_bool bTime;
real time; /* time of the frame */
gmx_bool bLambda;
gmx_bool bFepState; /* does it contain fep_state? */
real lambda; /* free energy perturbation lambda */
int fep_state; /* which fep state are we in? */
gmx_bool bAtoms;
struct t_atoms *atoms; /* atoms struct (natoms) */
gmx_bool bPrec;
real prec; /* precision of x, fraction of 1 nm */
gmx_bool bX;
rvec *x; /* coordinates (natoms) */
gmx_bool bV;
rvec *v; /* velocities (natoms) */
gmx_bool bF;
rvec *f; /* forces (natoms) */
gmx_bool bBox;
matrix box; /* the 3 box vectors */
gmx_bool bPBC;
int ePBC; /* the type of pbc */
t_gmxvmdplugin* vmdplugin;
} t_trxframe;
#ifdef __cplusplus
}
#endif
#endif
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