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38 #include "visibility.h"
47 void init_ekindata(FILE *log,gmx_mtop_t *mtop,t_grpopts *opts,
48 gmx_ekindata_t *ekind);
49 /* Allocate memory and set the grpnr array. */
51 void done_ekindata(gmx_ekindata_t *ekind);
54 void accumulate_u(t_commrec *cr,t_grpopts *opts,
55 gmx_ekindata_t *ekind);
57 /*extern void accumulate_ekin(t_commrec *cr,t_grpopts *opts,t_groups *grps);*/
58 /* Communicate subsystem - group velocities and subsystem ekin respectively
59 * and sum them up. Return them in grps.
63 real sum_ekin(t_grpopts *opts,gmx_ekindata_t *ekind, real *dekindlambda,
64 gmx_bool bEkinFullStep,gmx_bool bSaveEkinOld, gmx_bool bScaleEkin);
65 /* Sum the group ekins into total ekin and calc temp per group,
66 * return total temperature.
69 void update_ekindata(int start,int homenr,gmx_ekindata_t *ekind,
70 t_grpopts *opts,rvec v[],t_mdatoms *md,real lambda);
71 /* Do the update of group velocities (if bNEMD) and
72 * (partial) group ekin.
79 #endif /* _tgroup_h */