src/gromacs/legacyheaders/typedefs.h

   1 /*
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  37
  38 #ifndef _typedefs_h
  39 #define _typedefs_h
  40
  41
  42 /* DEPRECATED! value for signaling unitialized variables */
  43 #define NOTSET -12345
  44
  45 #include "gromacs/legacyheaders/types/forcerec.h"
  46 #include "gromacs/legacyheaders/types/ifunc.h"
  47 #include "gromacs/legacyheaders/types/inputrec.h"
  48 #include "gromacs/legacyheaders/types/mdatom.h"
  49 #include "gromacs/legacyheaders/types/nblist.h"
  50 #include "gromacs/legacyheaders/types/nrnb.h"
  51 #include "gromacs/legacyheaders/types/nsgrid.h"
  52 #include "gromacs/legacyheaders/types/oenv.h"
  53 #include "gromacs/legacyheaders/types/shellfc.h"
  54 #include "gromacs/legacyheaders/types/simple.h"
  55 #include "gromacs/legacyheaders/types/state.h"
  56 #include "gromacs/topology/topology.h"
  57
  58 #ifdef __cplusplus
  59 extern "C" {
  60 #endif
  61
  62 int gmx_int64_to_int(gmx_int64_t step, const char *warn);
  63 /* Convert a gmx_int64_t value to int.
  64  * If warn!=NULL a warning message will be written
  65  * to stderr when step does not fit in an int,
  66  * the first line is:
  67  * "WARNING during %s:", where warn is printed in %s.
  68  */
  69
  70 /* Functions to initiate and delete structures *
  71  * These functions are defined in gmxlib/typedefs.c
  72  */
  73 void init_inputrec(t_inputrec *ir);
  74 void init_energyhistory(energyhistory_t * enerhist);
  75 void done_energyhistory(energyhistory_t * enerhist);
  76 void init_gtc_state(t_state *state, int ngtc, int nnhpres, int nhchainlength);
  77 void init_state(t_state *state, int natoms, int ngtc, int nnhpres, int nhchainlength, int nlambda);
  78 t_state *serial_init_local_state(t_state *state_global);
  79 void init_df_history(df_history_t *dfhist, int nlambda);
  80 void done_df_history(df_history_t *dfhist);
  81 void copy_df_history(df_history_t * df_dest, df_history_t *df_source);
  82 void done_inputrec(t_inputrec *ir);
  83 void done_state(t_state *state);
  84
  85 void set_box_rel(t_inputrec *ir, t_state *state);
  86 /* Set state->box_rel used in mdrun to preserve the box shape */
  87
  88 void preserve_box_shape(t_inputrec *ir, matrix box_rel, matrix b);
  89 /* Preserve the box shape, b can be box or boxv */
  90
  91 real max_cutoff(real cutoff1, real cutoff2);
  92 /* Returns the maximum of the cut-off's, taking into account that 0=inf. */
  93
  94 #ifdef __cplusplus
  95 }
  96 #endif
  97
  98
  99 #endif  /* _typedefs_h */