#include "gromacs/utility/fatalerror.h"
-//! Enum for templating the soft-core treatment in the kernel
-enum class SoftCoreTreatment
-{
- None, //!< No soft-core
- RPower6, //!< Soft-core with r-power = 6
- RPower48 //!< Soft-core with r-power = 48
-};
-
-//! Most treatments are fine with float in mixed-precision mode.
-template<SoftCoreTreatment softCoreTreatment>
-struct SoftCoreReal
-{
- //! Real type for soft-core calculations
- using Real = real;
-};
-
-//! This treatment requires double precision for some computations.
-template<>
-struct SoftCoreReal<SoftCoreTreatment::RPower48>
-{
- //! Real type for soft-core calculations
- using Real = double;
-};
-
//! Computes r^(1/p) and 1/r^(1/p) for the standard p=6
-template<SoftCoreTreatment softCoreTreatment>
static inline void pthRoot(const real r, real* pthRoot, real* invPthRoot)
{
*invPthRoot = gmx::invsqrt(std::cbrt(r));
*pthRoot = 1 / (*invPthRoot);
}
-// We need a double version to make the specialization below work
-#if !GMX_DOUBLE
-//! Computes r^(1/p) and 1/r^(1/p) for the standard p=6
-template<SoftCoreTreatment softCoreTreatment>
-static inline void pthRoot(const double r, real* pthRoot, double* invPthRoot)
-{
- *invPthRoot = gmx::invsqrt(std::cbrt(r));
- *pthRoot = 1 / (*invPthRoot);
-}
-#endif
-
-//! Computes r^(1/p) and 1/r^(1/p) for p=48
-template<>
-inline void pthRoot<SoftCoreTreatment::RPower48>(const double r, real* pthRoot, double* invPthRoot)
-{
- *pthRoot = std::pow(r, 1.0 / 48.0);
- *invPthRoot = 1 / (*pthRoot);
-}
-
-template<SoftCoreTreatment softCoreTreatment>
-static inline real calculateSigmaPow(const real sigma6)
-{
- if (softCoreTreatment == SoftCoreTreatment::RPower6)
- {
- return sigma6;
- }
- else
- {
- real sigmaPow = sigma6 * sigma6; /* sigma^12 */
- sigmaPow = sigmaPow * sigmaPow; /* sigma^24 */
- sigmaPow = sigmaPow * sigmaPow; /* sigma^48 */
- return (sigmaPow);
- }
-}
-
-template<SoftCoreTreatment softCoreTreatment, class SCReal>
-static inline real calculateRinv6(const SCReal rinvV)
+static inline real calculateRinv6(const real rinvV)
{
- if (softCoreTreatment == SoftCoreTreatment::RPower6)
- {
- return rinvV;
- }
- else
- {
- real rinv6 = rinvV * rinvV;
- return (rinv6 * rinv6 * rinv6);
- }
+ real rinv6 = rinvV * rinvV;
+ return (rinv6 * rinv6 * rinv6);
}
static inline real calculateVdw6(const real c6, const real rinv6)
}
/* reaction-field electrostatics */
-template<class SCReal>
-static inline SCReal
-reactionFieldScalarForce(const real qq, const real rinv, const SCReal r, const real krf, const real two)
+static inline real
+reactionFieldScalarForce(const real qq, const real rinv, const real r, const real krf, const real two)
{
return (qq * (rinv - two * krf * r * r));
}
-template<class SCReal>
-static inline real
-reactionFieldPotential(const real qq, const real rinv, const SCReal r, const real krf, const real potentialShift)
+static inline real reactionFieldPotential(const real qq, const real rinv, const real r, const real krf, const real potentialShift)
{
return (qq * (rinv + krf * r * r - potentialShift));
}
}
/* LJ Potential switch */
-template<class SCReal>
-static inline SCReal potSwitchScalarForceMod(const SCReal fScalarInp,
- const real potential,
- const real sw,
- const SCReal r,
- const real rVdw,
- const real dsw,
- const real zero)
+static inline real potSwitchScalarForceMod(const real fScalarInp,
+ const real potential,
+ const real sw,
+ const real r,
+ const real rVdw,
+ const real dsw,
+ const real zero)
{
if (r < rVdw)
{
- SCReal fScalar = fScalarInp * sw - r * potential * dsw;
+ real fScalar = fScalarInp * sw - r * potential * dsw;
return (fScalar);
}
return (zero);
}
-template<class SCReal>
static inline real
-potSwitchPotentialMod(const real potentialInp, const real sw, const SCReal r, const real rVdw, const real zero)
+potSwitchPotentialMod(const real potentialInp, const real sw, const real r, const real rVdw, const real zero)
{
if (r < rVdw)
{
//! Templated free-energy non-bonded kernel
-template<SoftCoreTreatment softCoreTreatment, bool scLambdasOrAlphasDiffer, bool vdwInteractionTypeIsEwald, bool elecInteractionTypeIsEwald, bool vdwModifierIsPotSwitch>
+template<bool useSoftCore, bool scLambdasOrAlphasDiffer, bool vdwInteractionTypeIsEwald, bool elecInteractionTypeIsEwald, bool vdwModifierIsPotSwitch>
static void nb_free_energy_kernel(const t_nblist* gmx_restrict nlist,
rvec* gmx_restrict xx,
gmx::ForceWithShiftForces* forceWithShiftForces,
nb_kernel_data_t* gmx_restrict kernel_data,
t_nrnb* gmx_restrict nrnb)
{
- using SCReal = typename SoftCoreReal<softCoreTreatment>::Real;
-
- constexpr bool useSoftCore = (softCoreTreatment != SoftCoreTreatment::None);
-
#define STATE_A 0
#define STATE_B 1
#define NSTATES 2
GMX_RELEASE_ASSERT(!(vdwInteractionTypeIsEwald && vdwModifierIsPotSwitch),
"Can not apply soft-core to switched Ewald potentials");
- SCReal dvdl_coul = 0; /* Needs double for sc_power==48 */
- SCReal dvdl_vdw = 0; /* Needs double for sc_power==48 */
+ real dvdl_coul = 0;
+ real dvdl_vdw = 0;
/* Lambda factor for state A, 1-lambda*/
real LFC[NSTATES], LFV[NSTATES];
DLF[STATE_B] = 1;
real lfac_coul[NSTATES], dlfac_coul[NSTATES], lfac_vdw[NSTATES], dlfac_vdw[NSTATES];
- constexpr real sc_r_power = (softCoreTreatment == SoftCoreTreatment::RPower48 ? 48.0_real : 6.0_real);
+ constexpr real sc_r_power = 6.0_real;
for (int i = 0; i < NSTATES; i++)
{
lfac_coul[i] = (lam_power == 2 ? (1 - LFC[i]) * (1 - LFC[i]) : (1 - LFC[i]));
const int j3 = 3 * jnr;
real c6[NSTATES], c12[NSTATES], qq[NSTATES], Vcoul[NSTATES], Vvdw[NSTATES];
real r, rinv, rp, rpm2;
- real alpha_vdw_eff, alpha_coul_eff, sigma_pow[NSTATES];
+ real alpha_vdw_eff, alpha_coul_eff, sigma6[NSTATES];
const real dx = ix - x[j3];
const real dy = iy - x[j3 + 1];
const real dz = iz - x[j3 + 2];
const real rsq = dx * dx + dy * dy + dz * dz;
- SCReal FscalC[NSTATES], FscalV[NSTATES]; /* Needs double for sc_power==48 */
+ real FscalC[NSTATES], FscalV[NSTATES];
if (rsq >= rcutoff_max2)
{
r = 0;
}
- if (softCoreTreatment == SoftCoreTreatment::None)
+ if (useSoftCore)
+ {
+ rpm2 = rsq * rsq; /* r4 */
+ rp = rpm2 * rsq; /* r6 */
+ }
+ else
{
/* The soft-core power p will not affect the results
* with not using soft-core, so we use power of 0 which gives
rpm2 = rinv * rinv;
rp = 1;
}
- if (softCoreTreatment == SoftCoreTreatment::RPower6)
- {
- rpm2 = rsq * rsq; /* r4 */
- rp = rpm2 * rsq; /* r6 */
- }
- if (softCoreTreatment == SoftCoreTreatment::RPower48)
- {
- rp = rsq * rsq * rsq; /* r6 */
- rp = rp * rp; /* r12 */
- rp = rp * rp; /* r24 */
- rp = rp * rp; /* r48 */
- rpm2 = rp / rsq; /* r46 */
- }
real Fscal = 0;
c12[i] = nbfp[tj[i] + 1];
if (useSoftCore)
{
- real sigma6[NSTATES];
if ((c6[i] > 0) && (c12[i] > 0))
{
/* c12 is stored scaled with 12.0 and c6 is scaled with 6.0 - correct for this */
{
sigma6[i] = sigma6_def;
}
- sigma_pow[i] = calculateSigmaPow<softCoreTreatment>(sigma6[i]);
}
}
Vcoul[i] = 0;
Vvdw[i] = 0;
- real rinvC, rinvV;
- SCReal rC, rV, rpinvC, rpinvV; /* Needs double for sc_power==48 */
+ real rinvC, rinvV, rC, rV, rpinvC, rpinvV;
/* Only spend time on A or B state if it is non-zero */
if ((qq[i] != 0) || (c6[i] != 0) || (c12[i] != 0))
{
- /* this section has to be inside the loop because of the dependence on sigma_pow */
+ /* this section has to be inside the loop because of the dependence on sigma6 */
if (useSoftCore)
{
- rpinvC = one / (alpha_coul_eff * lfac_coul[i] * sigma_pow[i] + rp);
- pthRoot<softCoreTreatment>(rpinvC, &rinvC, &rC);
+ rpinvC = one / (alpha_coul_eff * lfac_coul[i] * sigma6[i] + rp);
+ pthRoot(rpinvC, &rinvC, &rC);
if (scLambdasOrAlphasDiffer)
{
- rpinvV = one / (alpha_vdw_eff * lfac_vdw[i] * sigma_pow[i] + rp);
- pthRoot<softCoreTreatment>(rpinvV, &rinvV, &rV);
+ rpinvV = one / (alpha_vdw_eff * lfac_vdw[i] * sigma6[i] + rp);
+ pthRoot(rpinvV, &rinvV, &rV);
}
else
{
if ((c6[i] != 0 || c12[i] != 0) && computeVdwInteraction)
{
real rinv6;
- if (softCoreTreatment == SoftCoreTreatment::RPower6)
+ if (useSoftCore)
{
- rinv6 = calculateRinv6<softCoreTreatment>(rpinvV);
+ rinv6 = rpinvV;
}
else
{
- rinv6 = calculateRinv6<softCoreTreatment>(rinvV);
+ rinv6 = calculateRinv6(rinvV);
}
real Vvdw6 = calculateVdw6(c6[i], rinv6);
real Vvdw12 = calculateVdw12(c12[i], rinv6);
if (useSoftCore)
{
- dvdl_coul +=
- Vcoul[i] * DLF[i]
- + LFC[i] * alpha_coul_eff * dlfac_coul[i] * FscalC[i] * sigma_pow[i];
+ dvdl_coul += Vcoul[i] * DLF[i]
+ + LFC[i] * alpha_coul_eff * dlfac_coul[i] * FscalC[i] * sigma6[i];
dvdl_vdw += Vvdw[i] * DLF[i]
- + LFV[i] * alpha_vdw_eff * dlfac_vdw[i] * FscalV[i] * sigma_pow[i];
+ + LFV[i] * alpha_vdw_eff * dlfac_vdw[i] * FscalV[i] * sigma6[i];
}
else
{
nb_kernel_data_t* gmx_restrict kernel_data,
t_nrnb* gmx_restrict nrnb);
-template<SoftCoreTreatment softCoreTreatment, bool scLambdasOrAlphasDiffer, bool vdwInteractionTypeIsEwald, bool elecInteractionTypeIsEwald>
+template<bool useSoftCore, bool scLambdasOrAlphasDiffer, bool vdwInteractionTypeIsEwald, bool elecInteractionTypeIsEwald>
static KernelFunction dispatchKernelOnVdwModifier(const bool vdwModifierIsPotSwitch)
{
if (vdwModifierIsPotSwitch)
{
- return (nb_free_energy_kernel<softCoreTreatment, scLambdasOrAlphasDiffer,
+ return (nb_free_energy_kernel<useSoftCore, scLambdasOrAlphasDiffer,
vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald, true>);
}
else
{
- return (nb_free_energy_kernel<softCoreTreatment, scLambdasOrAlphasDiffer,
+ return (nb_free_energy_kernel<useSoftCore, scLambdasOrAlphasDiffer,
vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald, false>);
}
}
-template<SoftCoreTreatment softCoreTreatment, bool scLambdasOrAlphasDiffer, bool vdwInteractionTypeIsEwald>
+template<bool useSoftCore, bool scLambdasOrAlphasDiffer, bool vdwInteractionTypeIsEwald>
static KernelFunction dispatchKernelOnElecInteractionType(const bool elecInteractionTypeIsEwald,
const bool vdwModifierIsPotSwitch)
{
if (elecInteractionTypeIsEwald)
{
- return (dispatchKernelOnVdwModifier<softCoreTreatment, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, true>(
+ return (dispatchKernelOnVdwModifier<useSoftCore, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, true>(
vdwModifierIsPotSwitch));
}
else
{
- return (dispatchKernelOnVdwModifier<softCoreTreatment, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, false>(
+ return (dispatchKernelOnVdwModifier<useSoftCore, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, false>(
vdwModifierIsPotSwitch));
}
}
-template<SoftCoreTreatment softCoreTreatment, bool scLambdasOrAlphasDiffer>
+template<bool useSoftCore, bool scLambdasOrAlphasDiffer>
static KernelFunction dispatchKernelOnVdwInteractionType(const bool vdwInteractionTypeIsEwald,
const bool elecInteractionTypeIsEwald,
const bool vdwModifierIsPotSwitch)
{
if (vdwInteractionTypeIsEwald)
{
- return (dispatchKernelOnElecInteractionType<softCoreTreatment, scLambdasOrAlphasDiffer, true>(
+ return (dispatchKernelOnElecInteractionType<useSoftCore, scLambdasOrAlphasDiffer, true>(
elecInteractionTypeIsEwald, vdwModifierIsPotSwitch));
}
else
{
- return (dispatchKernelOnElecInteractionType<softCoreTreatment, scLambdasOrAlphasDiffer, false>(
+ return (dispatchKernelOnElecInteractionType<useSoftCore, scLambdasOrAlphasDiffer, false>(
elecInteractionTypeIsEwald, vdwModifierIsPotSwitch));
}
}
-template<SoftCoreTreatment softCoreTreatment>
+template<bool useSoftCore>
static KernelFunction dispatchKernelOnScLambdasOrAlphasDifference(const bool scLambdasOrAlphasDiffer,
const bool vdwInteractionTypeIsEwald,
const bool elecInteractionTypeIsEwald,
{
if (scLambdasOrAlphasDiffer)
{
- return (dispatchKernelOnVdwInteractionType<softCoreTreatment, true>(
+ return (dispatchKernelOnVdwInteractionType<useSoftCore, true>(
vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald, vdwModifierIsPotSwitch));
}
else
{
- return (dispatchKernelOnVdwInteractionType<softCoreTreatment, false>(
+ return (dispatchKernelOnVdwInteractionType<useSoftCore, false>(
vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald, vdwModifierIsPotSwitch));
}
}
{
if (fr->sc_alphacoul == 0 && fr->sc_alphavdw == 0)
{
- return (dispatchKernelOnScLambdasOrAlphasDifference<SoftCoreTreatment::None>(
- scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald,
- vdwModifierIsPotSwitch));
- }
- else if (fr->sc_r_power == 6.0_real)
- {
- return (dispatchKernelOnScLambdasOrAlphasDifference<SoftCoreTreatment::RPower6>(
+ return (dispatchKernelOnScLambdasOrAlphasDifference<false>(
scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald,
vdwModifierIsPotSwitch));
}
else
{
- return (dispatchKernelOnScLambdasOrAlphasDifference<SoftCoreTreatment::RPower48>(
+ return (dispatchKernelOnScLambdasOrAlphasDifference<true>(
scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald,
vdwModifierIsPotSwitch));
}
{
scLambdasOrAlphasDiffer = false;
}
- else if (fr->sc_r_power == 6.0_real || fr->sc_r_power == 48.0_real)
+ else if (fr->sc_r_power == 6.0_real)
{
if (kernel_data->lambda[efptCOUL] == kernel_data->lambda[efptVDW] && fr->sc_alphacoul == fr->sc_alphavdw)
{
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