include/types/trx.h

   1 /*
   2  *
   3  *                This source code is part of
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   7  *          GROningen MAchine for Chemical Simulations
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   9  *                        VERSION 3.2.0
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  13  * check out http://www.gromacs.org for more information.
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  15  * This program is free software; you can redistribute it and/or
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  35
  36 /* The gmx_bools indicate whether a field was read from the trajectory.
  37  * Do not try to use a pointer when its gmx_bool is FALSE, as memory might
  38  * not be allocated.
  39  */
  40
  41 #include "atoms.h"
  42 #include "../molfile_plugin.h"
  43 #include "../vmdio.h"
  44
  45 #ifdef __cplusplus
  46 extern "C" {
  47 #endif
  48
  49 typedef struct trxframe
  50 {
  51   int  flags;     /* flags for read_first/next_frame  */
  52   int  not_ok;    /* integrity flags (see statutil.h  */
  53   gmx_bool bDouble;   /* Double precision?                */
  54   int  natoms;    /* number of atoms (atoms, x, v, f) */
  55   real t0;        /* time of the first frame, needed  *
  56                    * for skipping frames with -dt     */
  57   real tpf;       /* time of the previous frame, not  */
  58                   /* the read, but real file frames   */
  59   real tppf;      /* time of two frames ago           */
  60                   /* tpf and tppf are needed to       */
  61                   /* correct rounding errors for -e   */
  62   gmx_bool bTitle;
  63   const char *title; /* title of the frame            */
  64   gmx_bool bStep;
  65   int  step;      /* MD step number                   */
  66   gmx_bool bTime;
  67   real time;      /* time of the frame                */
  68   gmx_bool bLambda;
  69   real lambda;    /* free energy perturbation lambda  */
  70   gmx_bool bAtoms;
  71   t_atoms *atoms; /* atoms struct (natoms)            */
  72   gmx_bool bPrec;
  73   real prec;      /* precision of x, fraction of 1 nm */
  74   gmx_bool bX;
  75   rvec *x;        /* coordinates (natoms)             */
  76   gmx_bool bV;
  77   rvec *v;        /* velocities (natoms)              */
  78   gmx_bool bF;
  79   rvec *f;        /* forces (natoms)                  */
  80   gmx_bool bBox;
  81   matrix box;     /* the 3 box vectors                */
  82   gmx_bool bPBC;
  83   int  ePBC;      /* the type of pbc                  */
  84   t_gmxvmdplugin vmdplugin;
  85 } t_trxframe;
  86
  87 #ifdef __cplusplus
  88 }
  89 #endif
  90