src/gromacs/trajectory/trajectoryframe.h

   1 /*
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  37
  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
  40  * not be allocated.
  41  */
  42
  43 #ifndef GMX_TRAJECTORY_TRX_H
  44 #define GMX_TRAJECTORY_TRX_H
  45
  46 #include "gromacs/math/vectypes.h"
  47 #include "gromacs/utility/basedefinitions.h"
  48 #include "gromacs/utility/real.h"
  49
  50 struct t_atoms;
  51
  52 typedef struct t_trxframe
  53 {
  54     int             not_ok;    /* integrity flags                  */
  55     gmx_bool        bDouble;   /* Double precision?                */
  56     int             natoms;    /* number of atoms (atoms, x, v, f, index) */
  57     gmx_bool        bTitle;
  58     const char     *title;     /* title of the frame            */
  59     gmx_bool        bStep;
  60     int             step;      /* MD step number                   */
  61     gmx_bool        bTime;
  62     real            time;      /* time of the frame                */
  63     gmx_bool        bLambda;
  64     gmx_bool        bFepState; /* does it contain fep_state?       */
  65     real            lambda;    /* free energy perturbation lambda  */
  66     int             fep_state; /* which fep state are we in? */
  67     gmx_bool        bAtoms;
  68     t_atoms        *atoms;     /* atoms struct (natoms)            */
  69     gmx_bool        bPrec;
  70     real            prec;      /* precision of x, fraction of 1 nm */
  71     gmx_bool        bX;
  72     rvec           *x;         /* coordinates (natoms)             */
  73     gmx_bool        bV;
  74     rvec           *v;         /* velocities (natoms)              */
  75     gmx_bool        bF;
  76     rvec           *f;         /* forces (natoms)                  */
  77     gmx_bool        bBox;
  78     matrix          box;       /* the 3 box vectors                */
  79     gmx_bool        bPBC;
  80     int             ePBC;      /* the type of pbc                  */
  81     gmx_bool        bIndex;
  82     int            *index;     /* atom indices of contained coordinates */
  83 } t_trxframe;
  84
  85 #endif