include/types/trx.h

   1 /*
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   9  *                        VERSION 3.2.0
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  35 #ifdef HAVE_CONFIG_H
  36 #include <config.h>
  37 #endif
  38
  39 /* The bools indicate whether a field was read from the trajectory.
  40  * Do not try to use a pointer when its bool is FALSE, as memory might
  41  * not be allocated.
  42  */
  43
  44 #include "molfile_plugin.h"
  45 #include "vmdio.h"
  46
  47 #ifdef __cplusplus
  48 extern "C" {
  49 #endif
  50
  51 typedef struct trxframe
  52 {
  53   int  flags;     /* flags for read_first/next_frame  */
  54   int  not_ok;    /* integrity flags (see statutil.h  */
  55   bool bDouble;   /* Double precision?                */
  56   int  natoms;    /* number of atoms (atoms, x, v, f) */
  57   real t0;        /* time of the first frame, needed  *
  58                    * for skipping frames with -dt     */
  59   real tpf;       /* time of the previous frame, not  */
  60                   /* the read, but real file frames   */
  61   real tppf;      /* time of two frames ago           */
  62                   /* tpf and tppf are needed to       */
  63                   /* correct rounding errors for -e   */
  64   bool bTitle;
  65   const char *title; /* title of the frame            */
  66   bool bStep;
  67   int  step;      /* MD step number                   */
  68   bool bTime;
  69   real time;      /* time of the frame                */
  70   bool bLambda;
  71   real lambda;    /* free energy perturbation lambda  */
  72   bool bAtoms;
  73   t_atoms *atoms; /* atoms struct (natoms)            */
  74   bool bPrec;
  75   real prec;      /* precision of x, fraction of 1 nm */
  76   bool bX;
  77   rvec *x;        /* coordinates (natoms)             */
  78   bool bV;
  79   rvec *v;        /* velocities (natoms)              */
  80   bool bF;
  81   rvec *f;        /* forces (natoms)                  */
  82   bool bBox;
  83   matrix box;     /* the 3 box vectors                */
  84   bool bPBC;
  85   int  ePBC;      /* the type of pbc                  */
  86   t_gmxvmdplugin vmdplugin;
  87 } t_trxframe;
  88
  89 #ifdef __cplusplus
  90 }
  91 #endif
  92