include/types/trx.h

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  38
  39 /* The gmx_bools indicate whether a field was read from the trajectory.
  40  * Do not try to use a pointer when its gmx_bool is FALSE, as memory might
  41  * not be allocated.
  42  */
  43
  44 #ifndef _trx_h
  45 #define _trx_h
  46
  47 #include "atoms.h"
  48
  49 #ifdef __cplusplus
  50 extern "C" {
  51 #endif
  52
  53 typedef struct gmxvmdplugin t_gmxvmdplugin;
  54
  55 typedef struct trxframe
  56 {
  57     int      flags;            /* flags for read_first/next_frame  */
  58     int      not_ok;           /* integrity flags (see statutil.h  */
  59     gmx_bool bDouble;          /* Double precision?                */
  60     int      natoms;           /* number of atoms (atoms, x, v, f) */
  61     real     t0;               /* time of the first frame, needed  *
  62                                 * for skipping frames with -dt     */
  63     real     tpf;              /* time of the previous frame, not  */
  64                                /* the read, but real file frames   */
  65     real     tppf;             /* time of two frames ago           */
  66                                /* tpf and tppf are needed to       */
  67                                /* correct rounding errors for -e   */
  68     gmx_bool        bTitle;
  69     const char     *title;     /* title of the frame            */
  70     gmx_bool        bStep;
  71     int             step;      /* MD step number                   */
  72     gmx_bool        bTime;
  73     real            time;      /* time of the frame                */
  74     gmx_bool        bLambda;
  75     gmx_bool        bFepState; /* does it contain fep_state?       */
  76     real            lambda;    /* free energy perturbation lambda  */
  77     int             fep_state; /* which fep state are we in? */
  78     gmx_bool        bAtoms;
  79     t_atoms        *atoms;     /* atoms struct (natoms)            */
  80     gmx_bool        bPrec;
  81     real            prec;      /* precision of x, fraction of 1 nm */
  82     gmx_bool        bX;
  83     rvec           *x;         /* coordinates (natoms)             */
  84     gmx_bool        bV;
  85     rvec           *v;         /* velocities (natoms)              */
  86     gmx_bool        bF;
  87     rvec           *f;         /* forces (natoms)                  */
  88     gmx_bool        bBox;
  89     matrix          box;       /* the 3 box vectors                */
  90     gmx_bool        bPBC;
  91     int             ePBC;      /* the type of pbc                  */
  92     t_gmxvmdplugin* vmdplugin;
  93 } t_trxframe;
  94
  95 #ifdef __cplusplus
  96 }
  97 #endif
  98
  99 #endif