src/gromacs/legacyheaders/tgroup.h

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  37
  38 #ifndef _tgroup_h
  39 #define _tgroup_h
  40
  41 #include "gromacs/legacyheaders/network.h"
  42 #include "gromacs/legacyheaders/typedefs.h"
  43
  44 struct gmx_ekindata_t;
  45 struct t_commrec;
  46
  47 #ifdef __cplusplus
  48 extern "C" {
  49 #endif
  50
  51 void init_ekindata(FILE *log, gmx_mtop_t *mtop, t_grpopts *opts,
  52                    struct gmx_ekindata_t *ekind);
  53 /* Allocate memory and set the grpnr array. */
  54
  55 void done_ekindata(struct gmx_ekindata_t *ekind);
  56 /* Free the memory */
  57
  58 void accumulate_u(struct t_commrec *cr, t_grpopts *opts,
  59                   struct gmx_ekindata_t *ekind);
  60
  61 /*extern void accumulate_ekin(struct t_commrec *cr,t_grpopts *opts,t_groups *grps);*/
  62 /* Communicate subsystem - group velocities and subsystem ekin respectively
  63  * and sum them up. Return them in grps.
  64  */
  65
  66 real sum_ekin(t_grpopts *opts, struct gmx_ekindata_t *ekind, real *dekindlambda,
  67               gmx_bool bEkinFullStep, 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, struct 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 */