|| constr->numConstraintsTotal() == 0,
"Constraints in domain decomposition are only supported with update "
"groups if using GPU update.\n");
- GMX_RELEASE_ASSERT(ir->eConstrAlg != econtSHAKE || constr == nullptr
+ GMX_RELEASE_ASSERT(ir->eConstrAlg != ConstraintAlgorithm::Shake || constr == nullptr
|| constr->numConstraintsTotal() == 0,
"SHAKE is not supported with GPU update.");
GMX_RELEASE_ASSERT(useGpuForPme || (useGpuForNonbonded && simulationWork.useGpuBufferOps),
"Either PME or short-ranged non-bonded interaction tasks must run on "
"the GPU to use GPU update.\n");
- GMX_RELEASE_ASSERT(ir->eI == eiMD,
+ GMX_RELEASE_ASSERT(ir->eI == IntegrationAlgorithm::MD,
"Only the md integrator is supported with the GPU update.\n");
GMX_RELEASE_ASSERT(
ir->etc != TemperatureCoupling::NoseHoover,
GMX_RELEASE_ASSERT(fcdata.orires->nr == 0,
"Orientation restraints are not supported with the GPU update.\n");
GMX_RELEASE_ASSERT(
- ir->efep == efepNO
+ ir->efep == FreeEnergyPerturbationType::No
|| (!haveFepPerturbedMasses(*top_global) && !havePerturbedConstraints(*top_global)),
"Free energy perturbation of masses and constraints are not supported with the GPU "
"update.");
// the global state to file and potentially for replica exchange.
// (Global topology should persist.)
- update_mdatoms(mdatoms, state->lambda[efptMASS]);
+ update_mdatoms(mdatoms, state->lambda[FreeEnergyPerturbationCouplingType::Mass]);
if (ir->bExpanded)
{
/* PME tuning is only supported in the Verlet scheme, with PME for
* Coulomb. It is not supported with only LJ PME. */
bPMETune = (mdrunOptions.tunePme && EEL_PME(fr->ic->eeltype) && !mdrunOptions.reproducible
- && ir->cutoff_scheme != ecutsGROUP);
+ && ir->cutoff_scheme != CutoffScheme::Group);
pme_load_balancing_t* pme_loadbal = nullptr;
if (bPMETune)
state->x.arrayRefWithPadding(),
state->v.arrayRefWithPadding(),
state->box,
- state->lambda[efptBONDED]);
+ state->lambda[FreeEnergyPerturbationCouplingType::Bonded]);
}
}
- if (ir->efep != efepNO)
+ if (ir->efep != FreeEnergyPerturbationType::No)
{
/* Set free energy calculation frequency as the greatest common
* denominator of nstdhdl and repl_ex_nst. */
* this is the first step, since we might be restarting from a checkpoint,
* and in that case we should not do any modifications to the state.
*/
- bStopCM = (ir->comm_mode != ecmNO && !ir->bContinuation);
+ bStopCM = (ir->comm_mode != ComRemovalAlgorithm::No && !ir->bContinuation);
// When restarting from a checkpoint, it can be appropriate to
// initialize ekind from quantities in the checkpoint. Otherwise,
/* At initialization, do not pass x with acceleration-correction mode
* to avoid (incorrect) correction of the initial coordinates.
*/
- auto x = (vcm.mode == ecmLINEAR_ACCELERATION_CORRECTION) ? ArrayRef<RVec>()
- : makeArrayRef(state->x);
+ auto x = (vcm.mode == ComRemovalAlgorithm::LinearAccelerationCorrection)
+ ? ArrayRef<RVec>()
+ : makeArrayRef(state->x);
process_and_stopcm_grp(fplog, &vcm, *mdatoms, x, makeArrayRef(state->v));
inc_nrnb(nrnb, eNR_STOPCM, mdatoms->homenr);
}
makeConstArrayRef(state->x),
state->box,
&shouldCheckNumberOfBondedInteractions);
- if (ir->eI == eiVVAK)
+ if (ir->eI == IntegrationAlgorithm::VVAK)
{
/* a second call to get the half step temperature initialized as well */
/* we do the same call as above, but turn the pressure off -- internally to
{
if (!ir->bContinuation)
{
- if (constr && ir->eConstrAlg == econtLINCS)
+ if (constr && ir->eConstrAlg == ConstraintAlgorithm::Lincs)
{
fprintf(fplog,
"RMS relative constraint deviation after constraining: %.2e\n",
if (EI_STATE_VELOCITY(ir->eI))
{
real temp = enerd->term[F_TEMP];
- if (ir->eI != eiVV)
+ if (ir->eI != IntegrationAlgorithm::VV)
{
/* Result of Ekin averaged over velocities of -half
* and +half step, while we only have -half step here.
t = t0 + step * ir->delta_t;
// TODO Refactor this, so that nstfep does not need a default value of zero
- if (ir->efep != efepNO || ir->bSimTemp)
+ if (ir->efep != FreeEnergyPerturbationType::No || ir->bSimTemp)
{
/* find and set the current lambdas */
state->lambda = currentLambdas(step, *(ir->fepvals), state->fep_state);
- bDoDHDL = do_per_step(step, ir->fepvals->nstdhdl);
- bDoFEP = ((ir->efep != efepNO) && do_per_step(step, nstfep));
+ bDoDHDL = do_per_step(step, ir->fepvals->nstdhdl);
+ bDoFEP = ((ir->efep != FreeEnergyPerturbationType::No) && do_per_step(step, nstfep));
bDoExpanded = (do_per_step(step, ir->expandedvals->nstexpanded) && (ir->bExpanded)
&& (!bFirstStep));
}
}
/* Stop Center of Mass motion */
- bStopCM = (ir->comm_mode != ecmNO && do_per_step(step, ir->nstcomm));
+ bStopCM = (ir->comm_mode != ComRemovalAlgorithm::No && do_per_step(step, ir->nstcomm));
/* Determine whether or not to do Neighbour Searching */
bNS = (bFirstStep || bNStList || bExchanged || bNeedRepartition);
fplog, step, t); /* can we improve the information printed here? */
}
- if (ir->efep != efepNO)
+ if (ir->efep != FreeEnergyPerturbationType::No)
{
- update_mdatoms(mdatoms, state->lambda[efptMASS]);
+ update_mdatoms(mdatoms, state->lambda[FreeEnergyPerturbationCouplingType::Mass]);
}
if (bExchanged)
// (not because of a race on state->x being modified on the CPU while H2D is in progress).
stateGpu->waitCoordinatesCopiedToDevice(AtomLocality::Local);
// If the COM removal changed the velocities on the CPU, this has to be accounted for.
- if (vcm.mode != ecmNO)
+ if (vcm.mode != ComRemovalAlgorithm::No)
{
stateGpu->copyVelocitiesToGpu(state->v, AtomLocality::Local);
}
but what we actually need entering the new cycle is the new shake_vir value. Ideally, we could
generate the new shake_vir, but test the veta value for convergence. This will take some thought. */
- if (ir->efep != efepNO && !EI_VV(ir->eI))
+ if (ir->efep != FreeEnergyPerturbationType::No && !EI_VV(ir->eI))
{
/* Sum up the foreign energy and dK/dl terms for md and sd.
Currently done every step so that dH/dl is correct in the .edr */
/* ######### BEGIN PREPARING EDR OUTPUT ########### */
/* use the directly determined last velocity, not actually the averaged half steps */
- if (bTrotter && ir->eI == eiVV)
+ if (bTrotter && ir->eI == IntegrationAlgorithm::VV)
{
enerd->term[F_EKIN] = last_ekin;
}
{
/* only needed if doing expanded ensemble */
PrintFreeEnergyInfoToFile(fplog,
- ir->fepvals,
- ir->expandedvals,
- ir->bSimTemp ? ir->simtempvals : nullptr,
+ ir->fepvals.get(),
+ ir->expandedvals.get(),
+ ir->bSimTemp ? ir->simtempvals.get() : nullptr,
state_global->dfhist,
state->fep_state,
ir->nstlog,
t,
mdatoms->tmass,
enerd,
- ir->fepvals,
- ir->expandedvals,
+ ir->fepvals.get(),
+ ir->expandedvals.get(),
lastbox,
PTCouplingArrays{ state->boxv,
state->nosehoover_xi,
* Not done in last step since trajectory writing happens before this call
* in the MD loop and exchanges would be lost anyway. */
bNeedRepartition = FALSE;
- if ((ir->eSwapCoords != eswapNO) && (step > 0) && !bLastStep && do_per_step(step, ir->swap->nstswap))
+ if ((ir->eSwapCoords != SwapType::No) && (step > 0) && !bLastStep
+ && do_per_step(step, ir->swap->nstswap))
{
bNeedRepartition = do_swapcoords(cr,
step,
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff