src/gromacs/fileio/tpxio.h

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  37 #ifndef GMX_FILEIO_TPXIO_H
  38 #define GMX_FILEIO_TPXIO_H
  39
  40 #include <cstdio>
  41
  42 #include "gromacs/mdtypes/inputrec.h"
  43 #include "gromacs/mdtypes/state.h"
  44
  45 struct gmx_mtop_t;
  46 struct t_atoms;
  47 struct t_block;
  48 struct t_topology;
  49
  50 struct t_tpxheader
  51 {
  52     int   bIr;       /* Non zero if input_rec is present                */
  53     int   bBox;      /* Non zero if a box is present                    */
  54     int   bTop;      /* Non zero if a topology is present               */
  55     int   bX;        /* Non zero if coordinates are present             */
  56     int   bV;        /* Non zero if velocities are present              */
  57     int   bF;        /* Non zero if forces are present (no longer
  58                         supported, but retained so old .tpr can be read) */
  59
  60     int   natoms;    /* The total number of atoms                       */
  61     int   ngtc;      /* The number of temperature coupling groups    */
  62     real  lambda;    /* Current value of lambda                 */
  63     int   fep_state; /* Current value of the alchemical state --
  64                       * not yet printed out.  */
  65     /*a better decision will eventually (5.0 or later) need to be made
  66        on how to treat the alchemical state of the system, which can now
  67        vary through a simulation, and cannot be completely described
  68        though a single lambda variable, or even a single state
  69        index. Eventually, should probably be a vector. MRS*/
  70 };
  71
  72 /*
  73  * These routines handle reading and writing of preprocessed
  74  * topology files in any of the following formats:
  75  * TPR : topology in XDR format, portable accross platforms
  76  *
  77  * Files are written in the precision with which the source are compiled,
  78  * but double and single precision can be read by either.
  79  */
  80
  81 void read_tpxheader(const char *fn, t_tpxheader *tpx, gmx_bool TopOnlyOK,
  82                     int *version, int *generation);
  83 /* Read the header from a tpx file and then close it again.
  84  * By setting TopOnlyOK to true, it is possible to read future
  85  * versions too (we skip the changed inputrec), provided we havent
  86  * changed the topology description. If it is possible to read
  87  * the inputrec it will still be done even if TopOnlyOK is TRUE.
  88  *
  89  * The version and generation if the topology (see top of tpxio.c)
  90  * are returned in the two last arguments.
  91  */
  92
  93 void write_tpx_state(const char *fn,
  94                      t_inputrec *ir, t_state *state, struct gmx_mtop_t *mtop);
  95 /* Write a file, and close it again.
  96  */
  97
  98 void read_tpx_state(const char *fn,
  99                     t_inputrec *ir, t_state *state,
 100                     struct gmx_mtop_t *mtop);
 101 int read_tpx(const char *fn,
 102              t_inputrec *ir, matrix box, int *natoms,
 103              rvec *x, rvec *v, struct gmx_mtop_t *mtop);
 104 /* Read a file, and close it again.
 105  * When step, t or lambda are NULL they will not be stored.
 106  * Returns ir->ePBC, if it could be read from the file.
 107  */
 108
 109 int read_tpx_top(const char *fn,
 110                  t_inputrec *ir, matrix box, int *natoms,
 111                  rvec *x, rvec *v, struct t_topology *top);
 112 /* As read_tpx, but for the old t_topology struct */
 113
 114 gmx_bool fn2bTPX(const char *file);
 115 /* return if *file is one of the TPX file types */
 116
 117 void pr_tpxheader(FILE *fp, int indent, const char *title, const t_tpxheader *sh);
 118
 119 #endif