// For VV temperature coupling parameters are updated on the current
// step, for the others - one step before.
- if (inputrec->etc == etcNO)
+ if (inputrec->etc == TemperatureCoupling::No)
{
doTemperatureCoupling = false;
}
// subroutines
switch (inputrec->etc)
{
- case etcNO: break;
- case etcBERENDSEN:
+ case TemperatureCoupling::No:
+ case TemperatureCoupling::Andersen:
+ case TemperatureCoupling::AndersenMassive: break;
+ case TemperatureCoupling::Berendsen:
berendsen_tcoupl(inputrec, ekind, dttc, state->therm_integral);
break;
- case etcNOSEHOOVER:
+ case TemperatureCoupling::NoseHoover:
nosehoover_tcoupl(&(inputrec->opts),
ekind,
dttc,
state->nosehoover_vxi.data(),
MassQ);
break;
- case etcVRESCALE:
+ case TemperatureCoupling::VRescale:
vrescale_tcoupl(inputrec, step, ekind, dttc, state->therm_integral.data());
break;
+ default: gmx_fatal(FARGS, "Unknown temperature coupling algorithm");
}
/* rescale in place here */
if (EI_VV(inputrec->eI))
/* Berendsen P-coupling is completely handled after the coordinate update.
* Trotter P-coupling is handled by separate calls to trotter_update().
*/
- if (inputrec->epc == epcPARRINELLORAHMAN
+ if (inputrec->epc == PressureCoupling::ParrinelloRahman
&& do_per_step(step + inputrec->nstpcouple - 1, inputrec->nstpcouple))
{
real dtpc = inputrec->nstpcouple * inputrec->delta_t;
/* now update boxes */
switch (inputrec->epc)
{
- case (epcNO): break;
- case (epcBERENDSEN):
+ case (PressureCoupling::No): break;
+ case (PressureCoupling::Berendsen):
if (do_per_step(step, inputrec->nstpcouple))
{
real dtpc = inputrec->nstpcouple * dt;
- pressureCouplingCalculateScalingMatrix<epcBERENDSEN>(fplog,
- step,
- inputrec,
- dtpc,
- pressure,
- state->box,
- forceVirial,
- constraintVirial,
- pressureCouplingMu,
- &state->baros_integral);
- pressureCouplingScaleBoxAndCoordinates<epcBERENDSEN>(inputrec,
- pressureCouplingMu,
- state->box,
- state->box_rel,
- start,
- homenr,
- state->x.rvec_array(),
- nullptr,
- md->cFREEZE,
- nrnb,
- scaleCoordinates);
+ pressureCouplingCalculateScalingMatrix<PressureCoupling::Berendsen>(fplog,
+ step,
+ inputrec,
+ dtpc,
+ pressure,
+ state->box,
+ forceVirial,
+ constraintVirial,
+ pressureCouplingMu,
+ &state->baros_integral);
+ pressureCouplingScaleBoxAndCoordinates<PressureCoupling::Berendsen>(inputrec,
+ pressureCouplingMu,
+ state->box,
+ state->box_rel,
+ start,
+ homenr,
+ state->x.rvec_array(),
+ nullptr,
+ md->cFREEZE,
+ nrnb,
+ scaleCoordinates);
}
break;
- case (epcCRESCALE):
+ case (PressureCoupling::CRescale):
if (do_per_step(step, inputrec->nstpcouple))
{
real dtpc = inputrec->nstpcouple * dt;
- pressureCouplingCalculateScalingMatrix<epcCRESCALE>(fplog,
- step,
- inputrec,
- dtpc,
- pressure,
- state->box,
- forceVirial,
- constraintVirial,
- pressureCouplingMu,
- &state->baros_integral);
- pressureCouplingScaleBoxAndCoordinates<epcCRESCALE>(inputrec,
- pressureCouplingMu,
- state->box,
- state->box_rel,
- start,
- homenr,
- state->x.rvec_array(),
- state->v.rvec_array(),
- md->cFREEZE,
- nrnb,
- scaleCoordinates);
+ pressureCouplingCalculateScalingMatrix<PressureCoupling::CRescale>(fplog,
+ step,
+ inputrec,
+ dtpc,
+ pressure,
+ state->box,
+ forceVirial,
+ constraintVirial,
+ pressureCouplingMu,
+ &state->baros_integral);
+ pressureCouplingScaleBoxAndCoordinates<PressureCoupling::CRescale>(
+ inputrec,
+ pressureCouplingMu,
+ state->box,
+ state->box_rel,
+ start,
+ homenr,
+ state->x.rvec_array(),
+ state->v.rvec_array(),
+ md->cFREEZE,
+ nrnb,
+ scaleCoordinates);
}
break;
- case (epcPARRINELLORAHMAN):
+ case (PressureCoupling::ParrinelloRahman):
if (do_per_step(step + inputrec->nstpcouple - 1, inputrec->nstpcouple))
{
/* The box velocities were updated in do_pr_pcoupl,
}
}
break;
- case (epcMTTK):
+ case (PressureCoupling::Mttk):
switch (inputrec->epct)
{
case (epctISOTROPIC):
real rate = (ir->delta_t) / ir->opts.tau_t[0];
- if (ir->etc == etcANDERSEN && constr != nullptr)
+ if (ir->etc == TemperatureCoupling::Andersen && constr != nullptr)
{
/* Currently, Andersen thermostat does not support constrained
systems. Functionality exists in the andersen_tcoupl
/* proceed with andersen if 1) it's fixed probability per
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)))
+ if ((ir->etc == TemperatureCoupling::Andersen) || do_per_step(step, gmx::roundToInt(1.0 / rate)))
{
andersen_tcoupl(
ir, step, cr, md, v, rate, upd->getAndersenRandomizeGroup(), upd->getBoltzmanFactor());
}
//! Details of Berendsen / C-rescale scaling matrix calculation
-template<int pressureCouplingType>
+template<PressureCoupling pressureCouplingType>
static void calculateScalingMatrixImplDetail(const t_inputrec* ir,
matrix mu,
real dt,
int64_t step);
//! Calculate Berendsen / C-rescale scaling matrix
-template<int pressureCouplingType>
+template<PressureCoupling pressureCouplingType>
static void calculateScalingMatrixImpl(const t_inputrec* ir,
matrix mu,
real dt,
}
template<>
-void calculateScalingMatrixImplDetail<epcBERENDSEN>(const t_inputrec* ir,
- matrix mu,
- real dt,
- const matrix pres,
- const matrix box,
- real scalar_pressure,
- real xy_pressure,
- int64_t gmx_unused step)
+void calculateScalingMatrixImplDetail<PressureCoupling::Berendsen>(const t_inputrec* ir,
+ matrix mu,
+ real dt,
+ const matrix pres,
+ const matrix box,
+ real scalar_pressure,
+ real xy_pressure,
+ int64_t gmx_unused step)
{
real p_corr_z = 0;
switch (ir->epct)
}
template<>
-void calculateScalingMatrixImplDetail<epcCRESCALE>(const t_inputrec* ir,
- matrix mu,
- real dt,
- const matrix pres,
- const matrix box,
- real scalar_pressure,
- real xy_pressure,
- int64_t step)
+void calculateScalingMatrixImplDetail<PressureCoupling::CRescale>(const t_inputrec* ir,
+ matrix mu,
+ real dt,
+ const matrix pres,
+ const matrix box,
+ real scalar_pressure,
+ real xy_pressure,
+ int64_t step)
{
gmx::ThreeFry2x64<64> rng(ir->ld_seed, gmx::RandomDomain::Barostat);
gmx::NormalDistribution<real> normalDist;
}
}
-template<int pressureCouplingType>
+template<PressureCoupling pressureCouplingType>
void pressureCouplingCalculateScalingMatrix(FILE* fplog,
int64_t step,
const t_inputrec* ir,
matrix mu,
double* baros_integral)
{
- static_assert(pressureCouplingType == epcBERENDSEN || pressureCouplingType == epcCRESCALE,
+ static_assert(pressureCouplingType == PressureCoupling::Berendsen
+ || pressureCouplingType == PressureCoupling::CRescale,
"pressureCouplingCalculateScalingMatrix is only implemented for Berendsen and "
"C-rescale pressure coupling");
}
}
-template<int pressureCouplingType>
+template<PressureCoupling pressureCouplingType>
void pressureCouplingScaleBoxAndCoordinates(const t_inputrec* ir,
const matrix mu,
matrix box,
t_nrnb* nrnb,
const bool scaleCoordinates)
{
- static_assert(pressureCouplingType == epcBERENDSEN || pressureCouplingType == epcCRESCALE,
+ static_assert(pressureCouplingType == PressureCoupling::Berendsen
+ || pressureCouplingType == PressureCoupling::CRescale,
"pressureCouplingScaleBoxAndCoordinates is only implemented for Berendsen and "
"C-rescale pressure coupling");
ivec* nFreeze = ir->opts.nFreeze;
matrix inv_mu;
- if (pressureCouplingType == epcCRESCALE)
+ if (pressureCouplingType == PressureCoupling::CRescale)
{
gmx::invertBoxMatrix(mu, inv_mu);
}
if (!nFreeze[g][XX])
{
x[n][XX] = mu[XX][XX] * x[n][XX] + mu[YY][XX] * x[n][YY] + mu[ZZ][XX] * x[n][ZZ];
- if (pressureCouplingType == epcCRESCALE)
+ if (pressureCouplingType == PressureCoupling::CRescale)
{
v[n][XX] = inv_mu[XX][XX] * v[n][XX] + inv_mu[YY][XX] * v[n][YY]
+ inv_mu[ZZ][XX] * v[n][ZZ];
if (!nFreeze[g][YY])
{
x[n][YY] = mu[YY][YY] * x[n][YY] + mu[ZZ][YY] * x[n][ZZ];
- if (pressureCouplingType == epcCRESCALE)
+ if (pressureCouplingType == PressureCoupling::CRescale)
{
v[n][YY] = inv_mu[YY][YY] * v[n][YY] + inv_mu[ZZ][YY] * v[n][ZZ];
}
if (!nFreeze[g][ZZ])
{
x[n][ZZ] = mu[ZZ][ZZ] * x[n][ZZ];
- if (pressureCouplingType == epcCRESCALE)
+ if (pressureCouplingType == PressureCoupling::CRescale)
{
v[n][ZZ] = inv_mu[ZZ][ZZ] * v[n][ZZ];
}
}
if (randomize[gc])
{
- if (ir->etc == etcANDERSENMASSIVE)
+ if (ir->etc == TemperatureCoupling::AndersenMassive)
{
/* Randomize particle always */
bRandomize = TRUE;
nnhpres = state->nnhpres;
nh = state->nhchainlength;
- if (EI_VV(ir->eI) && (ir->epc == epcMTTK) && (ir->etc != etcNOSEHOOVER))
+ if (EI_VV(ir->eI) && (ir->epc == PressureCoupling::Mttk) && (ir->etc != TemperatureCoupling::NoseHoover))
{
gmx_fatal(FARGS, "Cannot do MTTK pressure coupling without Nose-Hoover temperature control");
}
{
real energyNPT = 0;
- if (ir->epc != epcNO)
+ if (ir->epc != PressureCoupling::No)
{
/* Compute the contribution of the pressure to the conserved quantity*/
switch (ir->epc)
{
- case epcPARRINELLORAHMAN:
+ case PressureCoupling::ParrinelloRahman:
{
/* contribution from the pressure momenta */
tensor invMass;
energyNPT += vol * trace(ir->ref_p) / (DIM * PRESFAC);
break;
}
- case epcMTTK:
+ case PressureCoupling::Mttk:
/* contribution from the pressure momenta */
energyNPT += 0.5 * gmx::square(state->veta) / MassQ->Winv;
/* contribution from the PV term */
energyNPT += vol * trace(ir->ref_p) / (DIM * PRESFAC);
- if (ir->epc == epcMTTK)
+ if (ir->epc == PressureCoupling::Mttk)
{
/* contribution from the MTTK chain */
energyNPT += energyPressureMTTK(ir, state, MassQ);
}
break;
- case epcBERENDSEN:
- case epcCRESCALE: energyNPT += state->baros_integral; break;
+ case PressureCoupling::Berendsen:
+ case PressureCoupling::CRescale: energyNPT += state->baros_integral; break;
default:
GMX_RELEASE_ASSERT(
false,
switch (ir->etc)
{
- case etcNO: break;
- case etcVRESCALE:
- case etcBERENDSEN: energyNPT += energyVrescale(ir, state); break;
- case etcNOSEHOOVER: energyNPT += energyNoseHoover(ir, state, MassQ); break;
- case etcANDERSEN:
- case etcANDERSENMASSIVE:
+ case TemperatureCoupling::No: break;
+ case TemperatureCoupling::VRescale:
+ case TemperatureCoupling::Berendsen: energyNPT += energyVrescale(ir, state); break;
+ case TemperatureCoupling::NoseHoover:
+ energyNPT += energyNoseHoover(ir, state, MassQ);
+ break;
+ case TemperatureCoupling::Andersen:
+ case TemperatureCoupling::AndersenMassive:
// Not supported, excluded in integratorHasConservedEnergyQuantity()
break;
default:
{
if (EI_DYNAMICS(ir.eI))
{
- if (ir.etc == etcBERENDSEN)
+ if (ir.etc == TemperatureCoupling::Berendsen)
{
please_cite(fplog, "Berendsen84a");
}
- if (ir.etc == etcVRESCALE)
+ if (ir.etc == TemperatureCoupling::VRescale)
{
please_cite(fplog, "Bussi2007a");
}
- if (ir.epc == epcCRESCALE)
+ if (ir.epc == PressureCoupling::CRescale)
{
please_cite(fplog, "Bernetti2020");
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff