static void boxv_trotter(t_inputrec *ir, real *veta, real dt, tensor box, gmx_ekindata_t *ekind, tensor vir, real pcorr, real ecorr, t_extmass *MassQ) { real pscal; double alpha; int i,j,d,n,nwall; real T,GW,vol; tensor Winvm,ekinmod,localpres; /* The heat bath is coupled to a separate barostat, the last temperature group. In the 2006 Tuckerman et al paper., the order is iL_{T_baro} iL {T_part} */ if (ir->epct==epctSEMIISOTROPIC) { nwall = 2; } else { nwall = 3; } /* eta is in pure units. veta is in units of ps^-1. GW is in units of ps^-2. However, eta has a reference of 1 nm^3, so care must be taken to use only RATIOS of eta in updating the volume. */ /* we take the partial pressure tensors, modify the kinetic energy tensor, and recovert to pressure */ if (ir->opts.nrdf[0]==0) { gmx_fatal(FARGS,"Barostat is coupled to a T-group with no degrees of freedom\n"); } /* alpha factor for phase space volume, then multiply by the ekin scaling factor. */ alpha = 1.0 + DIM/((double)ir->opts.nrdf[0]); alpha *= ekind->tcstat[0].ekinscalef_nhc; msmul(ekind->ekin,alpha,ekinmod); /* for now, we use Elr = 0, because if you want to get it right, you really should be using PME. Maybe print a warning? */ pscal = calc_pres(ir->ePBC,nwall,box,ekinmod,vir,localpres,0.0) + pcorr; vol = det(box); GW = (vol*(MassQ->Winv/PRESFAC))*(DIM*pscal - trace(ir->ref_p)); /* W is in ps^2 * bar * nm^3 */ *veta += 0.5*dt*GW; }
void compute_globals(FILE *fplog, gmx_global_stat_t gstat, t_commrec *cr, t_inputrec *ir, t_forcerec *fr, gmx_ekindata_t *ekind, t_state *state, t_state *state_global, t_mdatoms *mdatoms, t_nrnb *nrnb, t_vcm *vcm, gmx_wallcycle_t wcycle, gmx_enerdata_t *enerd, tensor force_vir, tensor shake_vir, tensor total_vir, tensor pres, rvec mu_tot, gmx_constr_t constr, globsig_t *gs, gmx_bool bInterSimGS, matrix box, gmx_mtop_t *top_global, gmx_bool *bSumEkinhOld, int flags) { int i, gsi; real gs_buf[eglsNR]; tensor corr_vir, corr_pres; gmx_bool bEner, bPres, bTemp; gmx_bool bStopCM, bGStat, bReadEkin, bEkinAveVel, bScaleEkin, bConstrain; real prescorr, enercorr, dvdlcorr, dvdl_ekin; /* translate CGLO flags to gmx_booleans */ bStopCM = flags & CGLO_STOPCM; bGStat = flags & CGLO_GSTAT; bReadEkin = (flags & CGLO_READEKIN); bScaleEkin = (flags & CGLO_SCALEEKIN); bEner = flags & CGLO_ENERGY; bTemp = flags & CGLO_TEMPERATURE; bPres = (flags & CGLO_PRESSURE); bConstrain = (flags & CGLO_CONSTRAINT); /* we calculate a full state kinetic energy either with full-step velocity verlet or half step where we need the pressure */ bEkinAveVel = (ir->eI == eiVV || (ir->eI == eiVVAK && bPres) || bReadEkin); /* in initalization, it sums the shake virial in vv, and to sums ekinh_old in leapfrog (or if we are calculating ekinh_old) for other reasons */ /* ########## Kinetic energy ############## */ if (bTemp) { /* Non-equilibrium MD: this is parallellized, but only does communication * when there really is NEMD. */ if (PAR(cr) && (ekind->bNEMD)) { accumulate_u(cr, &(ir->opts), ekind); } debug_gmx(); if (bReadEkin) { restore_ekinstate_from_state(cr, ekind, &state_global->ekinstate); } else { calc_ke_part(state, &(ir->opts), mdatoms, ekind, nrnb, bEkinAveVel); } debug_gmx(); } /* Calculate center of mass velocity if necessary, also parallellized */ if (bStopCM) { calc_vcm_grp(0, mdatoms->homenr, mdatoms, state->x, state->v, vcm); } if (bTemp || bStopCM || bPres || bEner || bConstrain) { if (!bGStat) { /* We will not sum ekinh_old, * so signal that we still have to do it. */ *bSumEkinhOld = TRUE; } else { if (gs != NULL) { for (i = 0; i < eglsNR; i++) { gs_buf[i] = gs->sig[i]; } } if (PAR(cr)) { wallcycle_start(wcycle, ewcMoveE); global_stat(fplog, gstat, cr, enerd, force_vir, shake_vir, mu_tot, ir, ekind, constr, bStopCM ? vcm : NULL, gs != NULL ? eglsNR : 0, gs_buf, top_global, state, *bSumEkinhOld, flags); wallcycle_stop(wcycle, ewcMoveE); } if (gs != NULL) { if (MULTISIM(cr) && bInterSimGS) { if (MASTER(cr)) { /* Communicate the signals between the simulations */ gmx_sum_sim(eglsNR, gs_buf, cr->ms); } /* Communicate the signals form the master to the others */ gmx_bcast(eglsNR*sizeof(gs_buf[0]), gs_buf, cr); } for (i = 0; i < eglsNR; i++) { if (bInterSimGS || gs_simlocal[i]) { /* Set the communicated signal only when it is non-zero, * since signals might not be processed at each MD step. */ gsi = (gs_buf[i] >= 0 ? (int)(gs_buf[i] + 0.5) : (int)(gs_buf[i] - 0.5)); if (gsi != 0) { gs->set[i] = gsi; } /* Turn off the local signal */ gs->sig[i] = 0; } } } *bSumEkinhOld = FALSE; } } if (!ekind->bNEMD && debug && bTemp && (vcm->nr > 0)) { correct_ekin(debug, 0, mdatoms->homenr, state->v, vcm->group_p[0], mdatoms->massT, mdatoms->tmass, ekind->ekin); } /* Do center of mass motion removal */ if (bStopCM) { check_cm_grp(fplog, vcm, ir, 1); do_stopcm_grp(0, mdatoms->homenr, mdatoms->cVCM, state->x, state->v, vcm); inc_nrnb(nrnb, eNR_STOPCM, mdatoms->homenr); } if (bEner) { /* Calculate the amplitude of the cosine velocity profile */ ekind->cosacc.vcos = ekind->cosacc.mvcos/mdatoms->tmass; } if (bTemp) { /* Sum the kinetic energies of the groups & calc temp */ /* compute full step kinetic energies if vv, or if vv-avek and we are computing the pressure with IR_NPT_TROTTER */ /* three maincase: VV with AveVel (md-vv), vv with AveEkin (md-vv-avek), leap with AveEkin (md). Leap with AveVel is not supported; it's not clear that it will actually work. bEkinAveVel: If TRUE, we simply multiply ekin by ekinscale to get a full step kinetic energy. If FALSE, we average ekinh_old and ekinh*ekinscale_nhc to get an averaged half step kinetic energy. */ enerd->term[F_TEMP] = sum_ekin(&(ir->opts), ekind, &dvdl_ekin, bEkinAveVel, bScaleEkin); enerd->dvdl_lin[efptMASS] = (double) dvdl_ekin; enerd->term[F_EKIN] = trace(ekind->ekin); } /* ########## Long range energy information ###### */ if (bEner || bPres || bConstrain) { calc_dispcorr(ir, fr, top_global->natoms, box, state->lambda[efptVDW], corr_pres, corr_vir, &prescorr, &enercorr, &dvdlcorr); } if (bEner) { enerd->term[F_DISPCORR] = enercorr; enerd->term[F_EPOT] += enercorr; enerd->term[F_DVDL_VDW] += dvdlcorr; } /* ########## Now pressure ############## */ if (bPres || bConstrain) { m_add(force_vir, shake_vir, total_vir); /* Calculate pressure and apply LR correction if PPPM is used. * Use the box from last timestep since we already called update(). */ enerd->term[F_PRES] = calc_pres(fr->ePBC, ir->nwall, box, ekind->ekin, total_vir, pres); /* Calculate long range corrections to pressure and energy */ /* this adds to enerd->term[F_PRES] and enerd->term[F_ETOT], and computes enerd->term[F_DISPCORR]. Also modifies the total_vir and pres tesors */ m_add(total_vir, corr_vir, total_vir); m_add(pres, corr_pres, pres); enerd->term[F_PDISPCORR] = prescorr; enerd->term[F_PRES] += prescorr; } }
void parse_raw_data(ui08 *buf) { static fl64 analog2volts[3]={3.051757813E-4,1.525878906E-4,7629394531E-5}; si16 short_val; si32 i,ifld,icv; si32 data_tag, offset, data_size; si32 int_val; fl64 volts_val; /* local variables used for calculations */ fl64 static_pres = BAD_VAL; fl64 lat = BAD_VAL; fl64 lon = BAD_VAL; fl64 palt = BAD_VAL; TimeStruct ts; date_time_t dt; DataDir *ddir; /**********************************************************************/ ddir= (DataDir *)buf; data_tag = (si32)ddir[0].tagNumber; /* read each field in data dir directory and do necessary calculations */ i = 0; while (data_tag!=LAST_TAG && data_tag!=NEXT_TAG && data_tag!=SAME_TAG) { offset = (si32)ddir[i].dataOffset; data_size = (si32)ddir[i].numberBytes; /*if (Glob->params.debug) fprintf(stderr,"tag,offset,size are: %d %d %d\n", data_tag,offset,data_size); */ /*------------> time field so parse out data and put into time struct */ if (data_tag == TIME_TAG) { memcpy(&ts,buf+offset,data_size); } /*------------> Not time field so get out data into integer */ /* 2 byte value */ if (data_size == sizeof(si16)) { memcpy(&short_val,buf+offset,sizeof(si16)); int_val = (si32)short_val; } /* 4 byte value */ if (data_size == sizeof(si32)) { memcpy(&int_val,buf+offset,sizeof(si32)); } /* Go through fields and find out location in aquisition/calculated * variables table so that correct analog2volts may be applied. * Then, do whatever calculations necessary to convert volts * to engineering units. If these are not dependent on other fields! */ for (ifld = 0; ifld < Glob->num_raw_fields; ifld++) { if (data_tag == Glob->acqtbl[ifld].tag) { /*------------> Pressure variables SPRES*/ if (strncmp(Glob->acqtbl[ifld].var_type,SPRES,5) == 0) { volts_val=(fl64)((fl64)(int_val)*analog2volts[Glob->acqtbl[ifld].para3]); static_pres = calc_pres(volts_val, Glob->fc[ifld].c1, Glob->fc[ifld].c2); /* -----------> PALT Pressure Altitude */ if ((icv = find_cvar(PALT,4)) != BAD_INDEX) { palt= calc_palt(static_pres); } /* endif palt is to be calculated */ } /* endif SPRES/PPRES variable */ /* -----------> LAT/LON variables */ if (strncmp(Glob->acqtbl[ifld].var_type,LAT,3) == 0) { lat = calc_latlon(&int_val); } if (strncmp(Glob->acqtbl[ifld].var_type,LON,3) == 0) { lon = calc_latlon(&int_val); } } /* end looking through fields for computation */ } /* end looking through tags */ /* check next tag */ i++; data_tag = (si32)ddir[i].tagNumber; } /* end while reading through valid tags */ if (lat != BAD_VAL && lon != BAD_VAL) { if (lat != 0.0 || lon != 0) { dt.year = ts.year; dt.month = ts.mon; dt.day = ts.day; dt.hour = ts.hour; dt.min = ts.min; dt.sec = ts.sec; uconvert_to_utime(&dt); store_pos(&dt,lat,lon,palt,Glob->params.callsign); } } }
/* TODO Specialize this routine into init-time and loop-time versions? e.g. bReadEkin is only true when restoring from checkpoint */ void compute_globals(FILE *fplog, gmx_global_stat *gstat, t_commrec *cr, t_inputrec *ir, t_forcerec *fr, gmx_ekindata_t *ekind, t_state *state, t_mdatoms *mdatoms, t_nrnb *nrnb, t_vcm *vcm, gmx_wallcycle_t wcycle, gmx_enerdata_t *enerd, tensor force_vir, tensor shake_vir, tensor total_vir, tensor pres, rvec mu_tot, gmx_constr_t constr, gmx::SimulationSignaller *signalCoordinator, matrix box, int *totalNumberOfBondedInteractions, gmx_bool *bSumEkinhOld, int flags) { tensor corr_vir, corr_pres; gmx_bool bEner, bPres, bTemp; gmx_bool bStopCM, bGStat, bReadEkin, bEkinAveVel, bScaleEkin, bConstrain; real prescorr, enercorr, dvdlcorr, dvdl_ekin; /* translate CGLO flags to gmx_booleans */ bStopCM = flags & CGLO_STOPCM; bGStat = flags & CGLO_GSTAT; bReadEkin = (flags & CGLO_READEKIN); bScaleEkin = (flags & CGLO_SCALEEKIN); bEner = flags & CGLO_ENERGY; bTemp = flags & CGLO_TEMPERATURE; bPres = (flags & CGLO_PRESSURE); bConstrain = (flags & CGLO_CONSTRAINT); /* we calculate a full state kinetic energy either with full-step velocity verlet or half step where we need the pressure */ bEkinAveVel = (ir->eI == eiVV || (ir->eI == eiVVAK && bPres) || bReadEkin); /* in initalization, it sums the shake virial in vv, and to sums ekinh_old in leapfrog (or if we are calculating ekinh_old) for other reasons */ /* ########## Kinetic energy ############## */ if (bTemp) { /* Non-equilibrium MD: this is parallellized, but only does communication * when there really is NEMD. */ if (PAR(cr) && (ekind->bNEMD)) { accumulate_u(cr, &(ir->opts), ekind); } if (!bReadEkin) { calc_ke_part(state, &(ir->opts), mdatoms, ekind, nrnb, bEkinAveVel); } } /* Calculate center of mass velocity if necessary, also parallellized */ if (bStopCM) { calc_vcm_grp(0, mdatoms->homenr, mdatoms, state->x, state->v, vcm); } if (bTemp || bStopCM || bPres || bEner || bConstrain) { if (!bGStat) { /* We will not sum ekinh_old, * so signal that we still have to do it. */ *bSumEkinhOld = TRUE; } else { gmx::ArrayRef<real> signalBuffer = signalCoordinator->getCommunicationBuffer(); if (PAR(cr)) { wallcycle_start(wcycle, ewcMoveE); global_stat(gstat, cr, enerd, force_vir, shake_vir, mu_tot, ir, ekind, constr, bStopCM ? vcm : NULL, signalBuffer.size(), signalBuffer.data(), totalNumberOfBondedInteractions, *bSumEkinhOld, flags); wallcycle_stop(wcycle, ewcMoveE); } signalCoordinator->finalizeSignals(); *bSumEkinhOld = FALSE; } } if (!ekind->bNEMD && debug && bTemp && (vcm->nr > 0)) { correct_ekin(debug, 0, mdatoms->homenr, state->v, vcm->group_p[0], mdatoms->massT, mdatoms->tmass, ekind->ekin); } /* Do center of mass motion removal */ if (bStopCM) { check_cm_grp(fplog, vcm, ir, 1); do_stopcm_grp(0, mdatoms->homenr, mdatoms->cVCM, state->x, state->v, vcm); inc_nrnb(nrnb, eNR_STOPCM, mdatoms->homenr); } if (bEner) { /* Calculate the amplitude of the cosine velocity profile */ ekind->cosacc.vcos = ekind->cosacc.mvcos/mdatoms->tmass; } if (bTemp) { /* Sum the kinetic energies of the groups & calc temp */ /* compute full step kinetic energies if vv, or if vv-avek and we are computing the pressure with inputrecNptTrotter */ /* three maincase: VV with AveVel (md-vv), vv with AveEkin (md-vv-avek), leap with AveEkin (md). Leap with AveVel is not supported; it's not clear that it will actually work. bEkinAveVel: If TRUE, we simply multiply ekin by ekinscale to get a full step kinetic energy. If FALSE, we average ekinh_old and ekinh*ekinscale_nhc to get an averaged half step kinetic energy. */ enerd->term[F_TEMP] = sum_ekin(&(ir->opts), ekind, &dvdl_ekin, bEkinAveVel, bScaleEkin); enerd->dvdl_lin[efptMASS] = (double) dvdl_ekin; enerd->term[F_EKIN] = trace(ekind->ekin); } /* ########## Long range energy information ###### */ if (bEner || bPres || bConstrain) { calc_dispcorr(ir, fr, box, state->lambda[efptVDW], corr_pres, corr_vir, &prescorr, &enercorr, &dvdlcorr); } if (bEner) { enerd->term[F_DISPCORR] = enercorr; enerd->term[F_EPOT] += enercorr; enerd->term[F_DVDL_VDW] += dvdlcorr; } /* ########## Now pressure ############## */ if (bPres || bConstrain) { m_add(force_vir, shake_vir, total_vir); /* Calculate pressure and apply LR correction if PPPM is used. * Use the box from last timestep since we already called update(). */ enerd->term[F_PRES] = calc_pres(fr->ePBC, ir->nwall, box, ekind->ekin, total_vir, pres); /* Calculate long range corrections to pressure and energy */ /* this adds to enerd->term[F_PRES] and enerd->term[F_ETOT], and computes enerd->term[F_DISPCORR]. Also modifies the total_vir and pres tesors */ m_add(total_vir, corr_vir, total_vir); m_add(pres, corr_pres, pres); enerd->term[F_PDISPCORR] = prescorr; enerd->term[F_PRES] += prescorr; } }