c6j = forceFieldParams.iparams[j * (atnr + 1)].lj.c6;
c12j = forceFieldParams.iparams[j * (atnr + 1)].lj.c12;
c6 = std::sqrt(c6i * c6j);
- if (forceRec.ljpme_combination_rule == eljpmeLB && !gmx_numzero(c6)
+ if (forceRec.ljpme_combination_rule == LongRangeVdW::LB && !gmx_numzero(c6)
&& !gmx_numzero(c12i) && !gmx_numzero(c12j))
{
sigmai = gmx::sixthroot(c12i / c6i);
{
SET_CGINFO_HAS_Q(atomInfo);
}
- if (fr->efep != efepNO && PERTURBED(atom))
+ if (fr->efep != FreeEnergyPerturbationType::No && PERTURBED(atom))
{
SET_CGINFO_FEP(atomInfo);
}
fr->q2sum[0] = q2sum;
fr->c6sum[0] = c6sum;
- if (fr->efep != efepNO)
+ if (fr->efep != FreeEnergyPerturbationType::No)
{
qsum = 0;
q2sum = 0;
}
if (log)
{
- if (fr->efep == efepNO)
+ if (fr->efep == FreeEnergyPerturbationType::No)
{
fprintf(log, "System total charge: %.3f\n", fr->qsum[0]);
}
{
fprintf(fp, "Will do PME sum in reciprocal space for electrostatic interactions.\n");
- if (ir.coulombtype == eelP3M_AD)
+ if (ir.coulombtype == CoulombInteractionType::P3mAD)
{
please_cite(fp, "Hockney1988");
please_cite(fp, "Ballenegger2012");
please_cite(fp, "Essmann95a");
}
- if (ir.ewald_geometry == eewg3DC)
+ if (ir.ewald_geometry == EwaldGeometry::ThreeDC)
{
if (fp)
{
fprintf(fp, "Using a Gaussian width (1/beta) of %g nm for Ewald\n", 1 / ic->ewaldcoeff_q);
}
- if (ic->coulomb_modifier == eintmodPOTSHIFT)
+ if (ic->coulomb_modifier == InteractionModifiers::PotShift)
{
GMX_RELEASE_ASSERT(ic->rcoulomb != 0, "Cutoff radius cannot be zero");
ic->sh_ewald = std::erfc(ic->ewaldcoeff_q * ic->rcoulomb) / ic->rcoulomb;
fprintf(fp, "Using a Gaussian width (1/beta) of %g nm for LJ Ewald\n", 1 / ic->ewaldcoeff_lj);
}
- if (ic->vdw_modifier == eintmodPOTSHIFT)
+ if (ic->vdw_modifier == InteractionModifiers::PotShift)
{
real crc2 = gmx::square(ic->ewaldcoeff_lj * ic->rvdw);
ic->sh_lj_ewald = (std::exp(-crc2) * (1 + crc2 + 0.5 * crc2 * crc2) - 1) / gmx::power6(ic->rvdw);
switch (ic->vdw_modifier)
{
- case eintmodPOTSHIFT:
+ case InteractionModifiers::PotShift:
/* Only shift the potential, don't touch the force */
ic->dispersion_shift.cpot = -1.0 / gmx::power6(ic->rvdw);
ic->repulsion_shift.cpot = -1.0 / gmx::power12(ic->rvdw);
break;
- case eintmodFORCESWITCH:
+ case InteractionModifiers::ForceSwitch:
/* Switch the force, switch and shift the potential */
force_switch_constants(6.0, ic->rvdw_switch, ic->rvdw, &ic->dispersion_shift);
force_switch_constants(12.0, ic->rvdw_switch, ic->rvdw, &ic->repulsion_shift);
break;
- case eintmodPOTSWITCH:
+ case InteractionModifiers::PotSwitch:
/* Switch the potential and force */
potential_switch_constants(ic->rvdw_switch, ic->rvdw, &ic->vdw_switch);
break;
- case eintmodNONE:
- case eintmodEXACTCUTOFF:
+ case InteractionModifiers::None:
+ case InteractionModifiers::ExactCutoff:
/* Nothing to do here */
break;
default: gmx_incons("unimplemented potential modifier");
/* Reaction-field */
if (EEL_RF(ic->eeltype))
{
- GMX_RELEASE_ASSERT(ic->eeltype != eelGRF_NOTUSED, "GRF is no longer supported");
+ GMX_RELEASE_ASSERT(ic->eeltype != CoulombInteractionType::GRFNotused,
+ "GRF is no longer supported");
ic->reactionFieldPermitivity = ir.epsilon_rf;
calc_rffac(fp,
/* For plain cut-off we might use the reaction-field kernels */
ic->reactionFieldPermitivity = ic->epsilon_r;
ic->reactionFieldCoefficient = 0;
- if (ir.coulomb_modifier == eintmodPOTSHIFT)
+ if (ir.coulomb_modifier == InteractionModifiers::PotShift)
{
ic->reactionFieldShift = 1 / ic->rcoulomb;
}
}
fprintf(fp, "Potential shift: LJ r^-12: %.3e r^-6: %.3e", ic->repulsion_shift.cpot, dispersion_shift);
- if (ic->eeltype == eelCUT)
+ if (ic->eeltype == CoulombInteractionType::Cut)
{
fprintf(fp, ", Coulomb %.e", -ic->reactionFieldShift);
}
fprintf(fp, "\n");
}
- if (ir.efep != efepNO)
+ if (ir.efep != FreeEnergyPerturbationType::No)
{
GMX_RELEASE_ASSERT(ir.fepvals, "ir.fepvals should be set wth free-energy");
ic->softCoreParameters = std::make_unique<interaction_const_t::SoftCoreParameters>(*ir.fepvals);
fr->n_tpi = 0;
}
- if (ir.coulombtype == eelRF_NEC_UNSUPPORTED || ir.coulombtype == eelGRF_NOTUSED)
+ if (ir.coulombtype == CoulombInteractionType::RFNecUnsupported
+ || ir.coulombtype == CoulombInteractionType::GRFNotused)
{
- gmx_fatal(FARGS, "%s electrostatics is no longer supported", eel_names[ir.coulombtype]);
+ gmx_fatal(FARGS, "%s electrostatics is no longer supported", enumValueToString(ir.coulombtype));
}
if (ir.bAdress)
const interaction_const_t* ic = fr->ic;
/* TODO: Replace this Ewald table or move it into interaction_const_t */
- if (ir.coulombtype == eelEWALD)
+ if (ir.coulombtype == CoulombInteractionType::Ewald)
{
init_ewald_tab(&(fr->ewald_table), ir, fp);
}
/* Electrostatics: Translate from interaction-setting-in-mdp-file to kernel interaction format */
switch (ic->eeltype)
{
- case eelCUT: fr->nbkernel_elec_interaction = GMX_NBKERNEL_ELEC_COULOMB; break;
+ case CoulombInteractionType::Cut:
+ fr->nbkernel_elec_interaction = NbkernelElecType::Coulomb;
+ break;
- case eelRF:
- case eelRF_ZERO: fr->nbkernel_elec_interaction = GMX_NBKERNEL_ELEC_REACTIONFIELD; break;
+ case CoulombInteractionType::RF:
+ case CoulombInteractionType::RFZero:
+ fr->nbkernel_elec_interaction = NbkernelElecType::ReactionField;
+ break;
- case eelSWITCH:
- case eelSHIFT:
- case eelUSER:
- case eelPMESWITCH:
- case eelPMEUSER:
- case eelPMEUSERSWITCH:
- fr->nbkernel_elec_interaction = GMX_NBKERNEL_ELEC_CUBICSPLINETABLE;
+ case CoulombInteractionType::Switch:
+ case CoulombInteractionType::Shift:
+ case CoulombInteractionType::User:
+ case CoulombInteractionType::PmeSwitch:
+ case CoulombInteractionType::PmeUser:
+ case CoulombInteractionType::PmeUserSwitch:
+ fr->nbkernel_elec_interaction = NbkernelElecType::CubicSplineTable;
break;
- case eelPME:
- case eelP3M_AD:
- case eelEWALD: fr->nbkernel_elec_interaction = GMX_NBKERNEL_ELEC_EWALD; break;
+ case CoulombInteractionType::Pme:
+ case CoulombInteractionType::P3mAD:
+ case CoulombInteractionType::Ewald:
+ fr->nbkernel_elec_interaction = NbkernelElecType::Ewald;
+ break;
default:
- gmx_fatal(FARGS, "Unsupported electrostatic interaction: %s", eel_names[ic->eeltype]);
+ gmx_fatal(FARGS, "Unsupported electrostatic interaction: %s", enumValueToString(ic->eeltype));
}
fr->nbkernel_elec_modifier = ic->coulomb_modifier;
/* Vdw: Translate from mdp settings to kernel format */
switch (ic->vdwtype)
{
- case evdwCUT:
+ case VanDerWaalsType::Cut:
if (fr->bBHAM)
{
- fr->nbkernel_vdw_interaction = GMX_NBKERNEL_VDW_BUCKINGHAM;
+ fr->nbkernel_vdw_interaction = NbkernelVdwType::Buckingham;
}
else
{
- fr->nbkernel_vdw_interaction = GMX_NBKERNEL_VDW_LENNARDJONES;
+ fr->nbkernel_vdw_interaction = NbkernelVdwType::LennardJones;
}
break;
- case evdwPME: fr->nbkernel_vdw_interaction = GMX_NBKERNEL_VDW_LJEWALD; break;
+ case VanDerWaalsType::Pme: fr->nbkernel_vdw_interaction = NbkernelVdwType::LJEwald; break;
- case evdwSWITCH:
- case evdwSHIFT:
- case evdwUSER: fr->nbkernel_vdw_interaction = GMX_NBKERNEL_VDW_CUBICSPLINETABLE; break;
+ case VanDerWaalsType::Switch:
+ case VanDerWaalsType::Shift:
+ case VanDerWaalsType::User:
+ fr->nbkernel_vdw_interaction = NbkernelVdwType::CubicSplineTable;
+ break;
- default: gmx_fatal(FARGS, "Unsupported vdw interaction: %s", evdw_names[ic->vdwtype]);
+ default:
+ gmx_fatal(FARGS, "Unsupported vdw interaction: %s", enumValueToString(ic->vdwtype));
}
fr->nbkernel_vdw_modifier = ic->vdw_modifier;
*/
if (EEL_USER(fr->ic->eeltype))
{
- gmx_fatal(FARGS, "Electrostatics type %s is currently not supported", eel_names[ir.coulombtype]);
+ gmx_fatal(FARGS, "Electrostatics type %s is currently not supported", enumValueToString(ir.coulombtype));
}
fr->bvdwtab = FALSE;
fr->egp_flags = ir.opts.egp_flags;
/* Van der Waals stuff */
- if ((ic->vdwtype != evdwCUT) && (ic->vdwtype != evdwUSER) && !fr->bBHAM)
+ if ((ic->vdwtype != VanDerWaalsType::Cut) && (ic->vdwtype != VanDerWaalsType::User) && !fr->bBHAM)
{
if (ic->rvdw_switch >= ic->rvdw)
{
{
fprintf(fp,
"Using %s Lennard-Jones, switch between %g and %g nm\n",
- (ic->eeltype == eelSWITCH) ? "switched" : "shifted",
+ (ic->eeltype == CoulombInteractionType::Switch) ? "switched" : "shifted",
ic->rvdw_switch,
ic->rvdw);
}
gmx_fatal(FARGS, "LJ PME not supported with Buckingham");
}
- if (fr->bBHAM && (ic->vdwtype == evdwSHIFT || ic->vdwtype == evdwSWITCH))
+ if (fr->bBHAM && (ic->vdwtype == VanDerWaalsType::Shift || ic->vdwtype == VanDerWaalsType::Switch))
{
gmx_fatal(FARGS, "Switch/shift interaction not supported with Buckingham");
}
/* Wall stuff */
fr->nwall = ir.nwall;
- if (ir.nwall && ir.wall_type == ewtTABLE)
+ if (ir.nwall && ir.wall_type == WallType::Table)
{
make_wall_tables(fp, ir, tabfn, &mtop.groups, fr);
}
fr->nthread_ewc = gmx_omp_nthreads_get(emntBonded);
snew(fr->ewc_t, fr->nthread_ewc);
- if (ir.eDispCorr != edispcNO)
+ if (ir.eDispCorr != DispersionCorrectionType::No)
{
fr->dispersionCorrection = std::make_unique<DispersionCorrection>(
mtop, ir, fr->bBHAM, fr->ntype, fr->nbfp, *fr->ic, tabfn);
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff