real NPT_energy(const t_inputrec *ir, const t_state *state, const t_extmass *MassQ);
/* computes all the pressure/tempertature control energy terms to get a conserved energy */
-// TODO: This doesn't seem to be used or implemented anywhere
-void NBaroT_trotter(t_grpopts *opts, real dt,
- double xi[], double vxi[], real *veta, t_extmass *MassQ);
-
void vrescale_tcoupl(const t_inputrec *ir, int64_t step,
gmx_ekindata_t *ekind, real dt,
double therm_integral[]);
int start, int nr_atoms,
rvec x[], const unsigned short cFREEZE[],
t_nrnb *nrnb);
-
-// TODO: This doesn't seem to be used or implemented anywhere
-void correct_ekin(FILE *log, int start, int end, rvec v[],
- rvec vcm, real mass[], real tmass, tensor ekin);
-/* Correct ekin for vcm */
-
#endif