include/tgroup.h

   1 /*
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   9  *                        VERSION 3.2.0
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  12  * Copyright (c) 2001-2004, The GROMACS development team,
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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 extern void init_ekindata(FILE *log,gmx_mtop_t *mtop,t_grpopts *opts,
  47                           gmx_ekindata_t *ekind);
  48 /* Allocate memory and set the grpnr array. */
  49
  50 extern void done_ekindata(gmx_ekindata_t *ekind);
  51 /* Free the memory */
  52
  53 extern void accumulate_u(t_commrec *cr,t_grpopts *opts,
  54                          gmx_ekindata_t *ekind);
  55
  56 /*extern void accumulate_ekin(t_commrec *cr,t_grpopts *opts,t_groups *grps);*/
  57 /* Communicate subsystem - group velocities and subsystem ekin respectively
  58  * and sum them up. Return them in grps.
  59  */
  60
  61 extern real sum_ekin(bool bFirstStep,
  62                      t_grpopts *opts,gmx_ekindata_t *ekind,tensor ekin,
  63                      real *dekindlambda);
  64 /* Sum the group ekins into total ekin and calc temp per group,
  65  * return total temperature.
  66  */
  67
  68 extern void update_ekindata(int start,int homenr,gmx_ekindata_t *ekind,
  69                             t_grpopts *opts,rvec v[],t_mdatoms *md,real lambda,
  70                             bool bNEMD);
  71 /* Do the update of group velocities (if bNEMD) and
  72  * (partial) group ekin.
  73  */
  74
  75 #endif  /* _tgroup_h */