/* add a bunch of samples - note fep_state is double to allow for better data storage */ void mde_delta_h_coll_add_dh(t_mde_delta_h_coll *dhc, double fep_state, double energy, double pV, int bExpanded, int bPrintEnergy, int bPressure, int ndhdl, int nlambda, double *dhdl, double *foreign_dU, double time) { int i,n; if (!dhc->start_time_set) { dhc->start_time_set=TRUE; dhc->start_time=time; } n = 0; if (bExpanded) { mde_delta_h_add_dh(dhc->dh+n,fep_state,time); n++; } if (bPrintEnergy) { mde_delta_h_add_dh(dhc->dh+n,energy,time); n++; } for (i=0;i<ndhdl;i++) { mde_delta_h_add_dh(dhc->dh+n, dhdl[i], time); n++; } for (i=0;i<nlambda;i++) { mde_delta_h_add_dh(dhc->dh+n, foreign_dU[i], time); n++; } if (bPressure) { mde_delta_h_add_dh(dhc->dh+n, pV, time); n++; } }
/* add a bunch of samples - note fep_state is double to allow for better data storage */ void mde_delta_h_coll_add_dh(t_mde_delta_h_coll *dhc, double fep_state, double energy, double pV, double *dhdl, double *foreign_dU, double time) { int i; if (!dhc->start_time_set) { dhc->start_time_set = TRUE; dhc->start_time = time; } for (i = 0; i < dhc->ndhdl; i++) { mde_delta_h_add_dh(dhc->dh_dhdl+i, dhdl[i], time); } for (i = 0; i < dhc->nlambda; i++) { mde_delta_h_add_dh(dhc->dh_du+i, foreign_dU[i], time); } if (dhc->dh_pv != NULL) { mde_delta_h_add_dh(dhc->dh_pv, pV, time); } if (dhc->dh_energy != NULL) { mde_delta_h_add_dh(dhc->dh_energy, energy, time); } if (dhc->dh_expanded != NULL) { mde_delta_h_add_dh(dhc->dh_expanded, fep_state, time); } }