static const double sy_const_1[] = { 1. };
static const double sy_const_3[] = { 0.828981543588751, -0.657963087177502, 0.828981543588751 };
-static const double sy_const_5[] = { 0.2967324292201065, 0.2967324292201065, -0.186929716880426,
- 0.2967324292201065, 0.2967324292201065 };
+static const double sy_const_5[] = { 0.2967324292201065,
+ 0.2967324292201065,
+ -0.186929716880426,
+ 0.2967324292201065,
+ 0.2967324292201065 };
static const double* sy_const[] = { nullptr, sy_const_1, nullptr, sy_const_3, nullptr, sy_const_5 };
berendsen_tcoupl(inputrec, ekind, dttc, state->therm_integral);
break;
case etcNOSEHOOVER:
- nosehoover_tcoupl(&(inputrec->opts), ekind, dttc, state->nosehoover_xi.data(),
- state->nosehoover_vxi.data(), MassQ);
+ nosehoover_tcoupl(&(inputrec->opts),
+ ekind,
+ dttc,
+ state->nosehoover_xi.data(),
+ state->nosehoover_vxi.data(),
+ MassQ);
break;
case etcVRESCALE:
vrescale_tcoupl(inputrec, step, ekind, dttc, state->therm_integral.data());
{
real dtpc = inputrec->nstpcouple * inputrec->delta_t;
- parrinellorahman_pcoupl(fplog, step, inputrec, dtpc, state->pres_prev, state->box,
- state->box_rel, state->boxv, M, parrinellorahmanMu, bInitStep);
+ parrinellorahman_pcoupl(
+ fplog, step, inputrec, dtpc, state->pres_prev, state->box, state->box_rel, state->boxv, M, parrinellorahmanMu, bInitStep);
}
}
if (do_per_step(step, inputrec->nstpcouple))
{
real dtpc = inputrec->nstpcouple * dt;
- berendsen_pcoupl(fplog, step, inputrec, dtpc, pressure, state->box, forceVirial,
- constraintVirial, pressureCouplingMu, &state->baros_integral);
- berendsen_pscale(inputrec, pressureCouplingMu, state->box, state->box_rel, start,
- homenr, state->x.rvec_array(), md->cFREEZE, nrnb, scaleCoordinates);
+ berendsen_pcoupl(fplog,
+ step,
+ inputrec,
+ dtpc,
+ pressure,
+ state->box,
+ forceVirial,
+ constraintVirial,
+ pressureCouplingMu,
+ &state->baros_integral);
+ berendsen_pscale(inputrec,
+ pressureCouplingMu,
+ state->box,
+ state->box_rel,
+ start,
+ homenr,
+ state->x.rvec_array(),
+ md->cFREEZE,
+ nrnb,
+ scaleCoordinates);
}
break;
case (epcCRESCALE):
if (do_per_step(step, inputrec->nstpcouple))
{
real dtpc = inputrec->nstpcouple * dt;
- crescale_pcoupl(fplog, step, inputrec, dtpc, pressure, state->box, forceVirial,
- constraintVirial, pressureCouplingMu, &state->baros_integral);
- crescale_pscale(inputrec, pressureCouplingMu, state->box, state->box_rel, start,
- homenr, state->x.rvec_array(), state->v.rvec_array(), md->cFREEZE,
- nrnb, scaleCoordinates);
+ crescale_pcoupl(fplog,
+ step,
+ inputrec,
+ dtpc,
+ pressure,
+ state->box,
+ forceVirial,
+ constraintVirial,
+ pressureCouplingMu,
+ &state->baros_integral);
+ crescale_pscale(inputrec,
+ pressureCouplingMu,
+ state->box,
+ state->box_rel,
+ start,
+ homenr,
+ state->x.rvec_array(),
+ state->v.rvec_array(),
+ md->cFREEZE,
+ nrnb,
+ scaleCoordinates);
}
break;
case (epcPARRINELLORAHMAN):
particle andersen or 2) it's massive andersen and it's tau_t/dt */
if ((ir->etc == etcANDERSEN) || do_per_step(step, gmx::roundToInt(1.0 / rate)))
{
- andersen_tcoupl(ir, step, cr, md, v, rate, upd->getAndersenRandomizeGroup(),
- upd->getBoltzmanFactor());
+ andersen_tcoupl(
+ ir, step, cr, md, v, rate, upd->getAndersenRandomizeGroup(), upd->getBoltzmanFactor());
return TRUE;
}
return FALSE;
}
break;
default:
- gmx_fatal(FARGS, "Berendsen pressure coupling type %s not supported yet\n",
+ gmx_fatal(FARGS,
+ "Berendsen pressure coupling type %s not supported yet\n",
EPCOUPLTYPETYPE(ir->epct));
}
/* To fullfill the orientation restrictions on triclinic boxes
sprintf(buf,
"\nStep %s Warning: pressure scaling more than 1%%, "
"mu: %g %g %g\n",
- gmx_step_str(step, buf2), mu[XX][XX], mu[YY][YY], mu[ZZ][ZZ]);
+ gmx_step_str(step, buf2),
+ mu[XX][XX],
+ mu[YY][YY],
+ mu[ZZ][ZZ]);
if (fplog)
{
fprintf(fplog, "%s", buf);
}
break;
default:
- gmx_fatal(FARGS, "C-rescale pressure coupling type %s not supported yet\n",
+ gmx_fatal(FARGS,
+ "C-rescale pressure coupling type %s not supported yet\n",
EPCOUPLTYPETYPE(ir->epct));
}
/* To fullfill the orientation restrictions on triclinic boxes
sprintf(buf,
"\nStep %s Warning: pressure scaling more than 1%%, "
"mu: %g %g %g\n",
- gmx_step_str(step, buf2), mu[XX][XX], mu[YY][YY], mu[ZZ][ZZ]);
+ gmx_step_str(step, buf2),
+ mu[XX][XX],
+ mu[YY][YY],
+ mu[ZZ][ZZ]);
if (fplog)
{
fprintf(fplog, "%s", buf);
{
case etrtBAROV:
case etrtBAROV2:
- boxv_trotter(ir, &(state->veta), dt, state->box, ekind, vir,
- enerd->term[F_PDISPCORR], MassQ);
+ boxv_trotter(ir, &(state->veta), dt, state->box, ekind, vir, enerd->term[F_PDISPCORR], MassQ);
break;
case etrtBARONHC:
case etrtBARONHC2:
- NHC_trotter(opts, state->nnhpres, ekind, dt, state->nhpres_xi.data(),
- state->nhpres_vxi.data(), nullptr, &(state->veta), MassQ, FALSE);
+ NHC_trotter(opts,
+ state->nnhpres,
+ ekind,
+ dt,
+ state->nhpres_xi.data(),
+ state->nhpres_vxi.data(),
+ nullptr,
+ &(state->veta),
+ MassQ,
+ FALSE);
break;
case etrtNHC:
case etrtNHC2:
- NHC_trotter(opts, opts->ngtc, ekind, dt, state->nosehoover_xi.data(),
- state->nosehoover_vxi.data(), scalefac, nullptr, MassQ, (ir->eI == eiVV));
+ NHC_trotter(opts,
+ opts->ngtc,
+ ekind,
+ dt,
+ state->nosehoover_xi.data(),
+ state->nosehoover_vxi.data(),
+ scalefac,
+ nullptr,
+ MassQ,
+ (ir->eI == eiVV));
/* need to rescale the kinetic energies and velocities here. Could
scale the velocities later, but we need them scaled in order to
produce the correct outputs, so we'll scale them here. */
if (EI_VV(ir->eI) && (ir->epc == epcMTTK) && (ir->etc != etcNOSEHOOVER))
{
- gmx_fatal(FARGS,
- "Cannot do MTTK pressure coupling without Nose-Hoover temperature control");
+ gmx_fatal(FARGS, "Cannot do MTTK pressure coupling without Nose-Hoover temperature control");
}
init_npt_masses(ir, state, MassQ, TRUE);
}
if (debug)
{
- fprintf(debug, "P-T-group: %10d Chain %4d ThermV: %15.8f ThermX: %15.8f", i, j,
- state->nhpres_vxi[i * nh + j], state->nhpres_xi[i * nh + j]);
+ fprintf(debug,
+ "P-T-group: %10d Chain %4d ThermV: %15.8f ThermX: %15.8f",
+ i,
+ j,
+ state->nhpres_vxi[i * nh + j],
+ state->nhpres_xi[i * nh + j]);
}
}
}
if (debug)
{
- fprintf(debug, "TC: group %d: Ekr %g, Ek %g, Ek_new %g, Lambda: %g\n", i, Ek_ref,
- Ek, Ek_new, ekind->tcstat[i].lambda);
+ fprintf(debug,
+ "TC: group %d: Ekr %g, Ek %g, Ek_new %g, Lambda: %g\n",
+ i,
+ Ek_ref,
+ Ek,
+ Ek_new,
+ ekind->tcstat[i].lambda);
}
}
else
break;
case eannSINGLE: thist = t; break;
default:
- gmx_fatal(FARGS, "Death horror in update_annealing_target_temp (i=%d/%d npoints=%d)",
- i, ir->opts.ngtc, npoints);
+ gmx_fatal(FARGS,
+ "Death horror in update_annealing_target_temp (i=%d/%d npoints=%d)",
+ i,
+ ir->opts.ngtc,
+ npoints);
}
/* We are doing annealing for this group if we got here,
* and we have the (relative) time as thist.
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff