include/tgroup.h

   1 /*
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   9  *                        VERSION 3.2.0
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  35
  36 #ifndef _tgroup_h
  37 #define _tgroup_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include "typedefs.h"
  44 #include "network.h"
  45
  46 #ifdef __cplusplus
  47 extern "C" {
  48 #endif
  49
  50 extern void init_ekindata(FILE *log,gmx_mtop_t *mtop,t_grpopts *opts,
  51                           gmx_ekindata_t *ekind);
  52 /* Allocate memory and set the grpnr array. */
  53
  54 extern void done_ekindata(gmx_ekindata_t *ekind);
  55 /* Free the memory */
  56
  57 extern void accumulate_u(t_commrec *cr,t_grpopts *opts,
  58                          gmx_ekindata_t *ekind);
  59
  60 /*extern void accumulate_ekin(t_commrec *cr,t_grpopts *opts,t_groups *grps);*/
  61 /* Communicate subsystem - group velocities and subsystem ekin respectively
  62  * and sum them up. Return them in grps.
  63  */
  64
  65 extern real sum_ekin(bool bFirstStep,
  66                      t_grpopts *opts,gmx_ekindata_t *ekind,tensor ekin,
  67                      real *dekindlambda);
  68 /* Sum the group ekins into total ekin and calc temp per group,
  69  * return total temperature.
  70  */
  71
  72 extern void update_ekindata(int start,int homenr,gmx_ekindata_t *ekind,
  73                             t_grpopts *opts,rvec v[],t_mdatoms *md,real lambda,
  74                             bool bNEMD);
  75 /* Do the update of group velocities (if bNEMD) and
  76  * (partial) group ekin.
  77  */
  78
  79 #ifdef __cplusplus
  80 }
  81 #endif
  82
  83 #endif  /* _tgroup_h */