include/tgroup.h

   1 /*
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  36
  37 #ifndef _tgroup_h
  38 #define _tgroup_h
  39
  40 #ifdef HAVE_CONFIG_H
  41 #include <config.h>
  42 #endif
  43
  44 #include "typedefs.h"
  45 #include "network.h"
  46
  47 extern void init_groups(FILE *log,t_mdatoms *md,
  48                         t_grpopts *opts,t_groups *grps);
  49 /* Allocate memory and set the grpnr array. */
  50
  51 extern void done_groups(t_groups *grps);
  52 /* Free the memory */
  53
  54 extern void accumulate_u(t_commrec *cr,t_grpopts *opts,t_groups *grps);
  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(t_grpopts *opts,t_groups *grps,tensor ekin,bool bTYZ);
  62 /* Sum the group ekins into total ekin and calc temp per group,
  63  * return total temperature.
  64  */
  65 extern void sum_epot(t_grpopts *opts,t_groups *grps,real epot[]);
  66 /* Sum the epot from the group contributions */
  67
  68 extern void update_grps(int start,int homenr,t_groups *grps,
  69                         t_grpopts *opts,rvec v[],t_mdatoms *md,bool bNEMD);
  70 /* Do the update of group velocities (if bNEMD) and
  71  * (partial) group ekin.
  72  */
  73
  74 #endif  /* _tgroup_h */