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 #ifndef GMX_TRAJECTORY_TRX_H
  43 #define GMX_TRAJECTORY_TRX_H
  44
  45 #include <cstdio>
  46
  47 #include "gromacs/math/vectypes.h"
  48 #include "gromacs/utility/basedefinitions.h"
  49 #include "gromacs/utility/real.h"
  50
  51 struct t_atoms;
  52
  53 typedef struct t_trxframe
  54 {
  55     int             not_ok;    /* integrity flags                  */
  56     gmx_bool        bDouble;   /* Double precision?                */
  57     int             natoms;    /* number of atoms (atoms, x, v, f, index) */
  58     gmx_bool        bStep;
  59     gmx_int64_t     step;      /* MD step number                   */
  60     gmx_bool        bTime;
  61     real            time;      /* time of the frame                */
  62     gmx_bool        bLambda;
  63     gmx_bool        bFepState; /* does it contain fep_state?       */
  64     real            lambda;    /* free energy perturbation lambda  */
  65     int             fep_state; /* which fep state are we in? */
  66     gmx_bool        bAtoms;
  67     t_atoms        *atoms;     /* atoms struct (natoms)            */
  68     gmx_bool        bPrec;
  69     real            prec;      /* precision of x, fraction of 1 nm */
  70     gmx_bool        bX;
  71     rvec           *x;         /* coordinates (natoms)             */
  72     gmx_bool        bV;
  73     rvec           *v;         /* velocities (natoms)              */
  74     gmx_bool        bF;
  75     rvec           *f;         /* forces (natoms)                  */
  76     gmx_bool        bBox;
  77     matrix          box;       /* the 3 box vectors                */
  78     gmx_bool        bPBC;
  79     int             ePBC;      /* the type of pbc                  */
  80     gmx_bool        bIndex;
  81     int            *index;     /* atom indices of contained coordinates */
  82 } t_trxframe;
  83
  84 void comp_frame(FILE *fp, t_trxframe *fr1, t_trxframe *fr2,
  85                 gmx_bool bRMSD, real ftol, real abstol);
  86
  87 void done_frame(t_trxframe *frame);
  88
  89 #endif