include/tgroup.h

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  38
  39 #ifndef _tgroup_h
  40 #define _tgroup_h
  41 #include "visibility.h"
  42 #include "typedefs.h"
  43 #include "network.h"
  44
  45 #ifdef __cplusplus
  46 extern "C" {
  47 #endif
  48
  49 GMX_LIBMD_EXPORT
  50 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 void done_ekindata(gmx_ekindata_t *ekind);
  55 /* Free the memory */
  56
  57 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 GMX_LIBMD_EXPORT
  66 real sum_ekin(t_grpopts *opts,gmx_ekindata_t *ekind, real *dekindlambda,
  67                      gmx_bool bEkinFullStep,gmx_bool bSaveEkinOld, gmx_bool bScaleEkin);
  68 /* Sum the group ekins into total ekin and calc temp per group,
  69  * return total temperature.
  70  */
  71
  72 void update_ekindata(int start,int homenr,gmx_ekindata_t *ekind,
  73                             t_grpopts *opts,rvec v[],t_mdatoms *md,real lambda);
  74 /* Do the update of group velocities (if bNEMD) and
  75  * (partial) group ekin.
  76  */
  77
  78 #ifdef __cplusplus
  79 }
  80 #endif
  81
  82 #endif  /* _tgroup_h */