From: Sebastian Kehl Date: Mon, 20 Sep 2021 14:57:41 +0000 (+0200) Subject: Fix use of literals. X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=93e4c321aee828f0a1f64b22ba8469f2ed5c6ea7;p=alexxy%2Fgromacs.git Fix use of literals. --- diff --git a/src/gromacs/gmxlib/nonbonded/nb_softcore.h b/src/gromacs/gmxlib/nonbonded/nb_softcore.h index c557c6ffb3..2fc4754cc2 100644 --- a/src/gromacs/gmxlib/nonbonded/nb_softcore.h +++ b/src/gromacs/gmxlib/nonbonded/nb_softcore.h @@ -59,12 +59,12 @@ static inline void quadraticApproximationCoulomb(const RealType qq, RealType quadrFac = linFac * r * rInvQ; /* Computing Coulomb force and potential energy */ - *force = -2. * quadrFac + 3. * linFac; + *force = -2 * quadrFac + 3 * linFac; - *potential = quadrFac - 3. * (linFac - constFac); + *potential = quadrFac - 3 * (linFac - constFac); RealType lambdaFacRevInv = gmx::maskzInv(1.0 - lambdaFac, dvdlMask); - *dvdl = dLambdaFac * 0.5 * (lambdaFac * lambdaFacRevInv) * (quadrFac - 2. * linFac + constFac); + *dvdl = dLambdaFac * 0.5_real * (lambdaFac * lambdaFacRevInv) * (quadrFac - 2 * linFac + constFac); } /* reaction-field linearized electrostatics */ @@ -87,10 +87,10 @@ static inline void reactionFieldQuadraticPotential(const RealType qq, BoolType computeValues = mask && (lambdaFac < 1 && 0 < alphaEff); if (gmx::anyTrue(computeValues)) { - RealType lambdaFacRev = gmx::selectByMask(1.0 - lambdaFac, computeValues); + RealType lambdaFacRev = gmx::selectByMask(1 - lambdaFac, computeValues); RealType rQ = gmx::cbrt(lambdaFacRev); - rQ = gmx::sqrt(rQ) * (1.0 + gmx::abs(qq / facel)); + rQ = gmx::sqrt(rQ) * (1 + gmx::abs(qq / facel)); rQ = rQ * alphaEff; // ensure that the linearization point doesn't go beyond rCutoff @@ -114,7 +114,7 @@ static inline void reactionFieldQuadraticPotential(const RealType qq, qq, rInvQ, r, lambdaFac, dLambdaFac, &forceQuad, &potentialQuad, &dvdlQuad, computeValues); // rf modification - forceQuad = forceQuad - qq * 2.0 * krf * r * r; + forceQuad = forceQuad - qq * 2 * krf * r * r; potentialQuad = potentialQuad + qq * (krf * r * r - potentialShift); // update @@ -145,10 +145,10 @@ static inline void ewaldQuadraticPotential(const RealType qq, BoolType computeValues = mask && (lambdaFac < 1 && 0 < alphaEff); if (gmx::anyTrue(computeValues)) { - RealType lambdaFacRev = gmx::selectByMask(1.0 - lambdaFac, computeValues); + RealType lambdaFacRev = gmx::selectByMask(1 - lambdaFac, computeValues); RealType rQ = gmx::cbrt(lambdaFacRev); - rQ = gmx::sqrt(rQ) * (1.0 + gmx::abs(qq / facel)); + rQ = gmx::sqrt(rQ) * (1 + gmx::abs(qq / facel)); rQ = rQ * alphaEff; // ensure that the linearization point doesn't go beyond rCutoff @@ -199,16 +199,17 @@ static inline void lennardJonesQuadraticPotential(const RealType c6, RealType* dvdl, BoolType mask) { - constexpr real c_twentySixSeventh = 26.0 / 7.0; - constexpr real c_oneSixth = 1.0 / 6.0; - constexpr real c_oneTwelth = 1.0 / 12.0; + constexpr real c_twentySixSeventh = 26.0_real / 7.0_real; + constexpr real c_oneSixth = 1.0_real / 6.0_real; + constexpr real c_oneTwelth = 1.0_real / 12.0_real; + constexpr real c_half = 1.0_real / 2.0_real; /* check if we have to use the hardcore values */ BoolType computeValues = mask && (lambdaFac < 1 && 0 < alphaEff); if (gmx::anyTrue(computeValues)) { - RealType lambdaFacRev = gmx::selectByMask(1.0 - lambdaFac, computeValues); - RealType lambdaFacRevInv = gmx::maskzInv(1.0 - lambdaFac, computeValues); + RealType lambdaFacRev = gmx::selectByMask(1 - lambdaFac, computeValues); + RealType lambdaFacRevInv = gmx::maskzInv(1 - lambdaFac, computeValues); RealType rQ = gmx::cbrt(c_twentySixSeventh * sigma6 * lambdaFacRev); rQ = gmx::sqrt(rQ); @@ -238,16 +239,16 @@ static inline void lennardJonesQuadraticPotential(const RealType c6, /* Temporary variables for A and B */ RealType quadrFac, linearFac, constFac; - quadrFac = 156. * rInv14C - 42. * rInv8C; - linearFac = 168. * rInv13C - 48. * rInv7C; - constFac = 91. * rInv12C - 28. * rInv6C; + quadrFac = 156 * rInv14C - 42 * rInv8C; + linearFac = 168 * rInv13C - 48 * rInv7C; + constFac = 91 * rInv12C - 28 * rInv6C; /* Computing LJ force and potential energy */ RealType forceQuad = -quadrFac + linearFac; - RealType potentialQuad = 0.5 * quadrFac - linearFac + constFac; - RealType dvdlQuad = dLambdaFac * 28. * (lambdaFac * lambdaFacRevInv) - * ((6.5 * rInv14C - rInv8C) - (13. * rInv13C - 2. * rInv7C) - + (6.5 * rInv12C - rInv6C)); + RealType potentialQuad = c_half * quadrFac - linearFac + constFac; + RealType dvdlQuad = dLambdaFac * 28 * (lambdaFac * lambdaFacRevInv) + * ((6.5_real * rInv14C - rInv8C) - (13 * rInv13C - 2. * rInv7C) + + (6.5_real * rInv12C - rInv6C)); *potential = *potential + gmx::selectByMask(((c12s * repulsionShift) - (c6s * dispersionShift)), diff --git a/src/gromacs/listed_forces/pairs.cpp b/src/gromacs/listed_forces/pairs.cpp index 3bea5450e2..217b4ecce2 100644 --- a/src/gromacs/listed_forces/pairs.cpp +++ b/src/gromacs/listed_forces/pairs.cpp @@ -295,31 +295,31 @@ static real free_energy_evaluate_single(real if (softcoreType == SoftcoreType::Gapsys) { - rQ = gmx::sixthroot(1. - LFC[i]) * (1. + std::fabs(qq[i] / facel)); + rQ = gmx::sixthroot(one - LFC[i]) * (one + std::fabs(qq[i] / facel)); rQ *= alpha_coul_eff; - scaleDvdlRCoul = 1.0; + scaleDvdlRCoul = 1; if (rQ > rCoulCutoff) { rQ = rCoulCutoff; - scaleDvdlRCoul = 0.0; + scaleDvdlRCoul = 0; } } if ((softcoreType == SoftcoreType::Gapsys) && (r < rQ)) { - real rInvQ = 1.0 / rQ; + real rInvQ = one / rQ; real constFac = qq[i] * rInvQ; real linFac = constFac * r * rInvQ; real quadrFac = linFac * r * rInvQ; /* Computing Coulomb force and potential energy */ - fscal_elec[i] = 2. * quadrFac - 3. * linFac; + fscal_elec[i] = 2 * quadrFac - 3 * linFac; fscal_elec[i] *= rpinv; - velec[i] = quadrFac - 3. * (linFac - constFac); + velec[i] = quadrFac - 3 * (linFac - constFac); - dvdl_elec[i] += scaleDvdlRCoul * DLF[i] * 0.5 * (LFC[i] / (1. - LFC[i])) - * (quadrFac - 2. * linFac + constFac); + dvdl_elec[i] += scaleDvdlRCoul * DLF[i] * half * (LFC[i] / (1 - LFC[i])) + * (quadrFac - 2 * linFac + constFac); } else // Beutler, resp. hardcore { @@ -355,9 +355,9 @@ static real free_energy_evaluate_single(real if (softcoreType == SoftcoreType::Gapsys) { - constexpr real c_twentySixSeventh = 26.0 / 7.0; + constexpr real c_twentySixSeventh = 26.0_real / 7.0_real; - rLJ = gmx::sixthroot(c_twentySixSeventh * sigma6[i] * (1. - LFV[i])); + rLJ = gmx::sixthroot(c_twentySixSeventh * sigma6[i] * (one - LFV[i])); rLJ *= alpha_vdw_eff; } @@ -365,11 +365,11 @@ static real free_energy_evaluate_single(real { // scaled values for c6 and c12 real c6s, c12s; - c6s = c6[i] / 6.0; - c12s = c12[i] / 12.0; + c6s = c6[i] / 6.0_real; + c12s = c12[i] / 12.0_real; /* Temporary variables for inverted values */ - real rInvLJ = 1.0 / rLJ; + real rInvLJ = one / rLJ; real rInv14, rInv13, rInv12; real rInv8, rInv7, rInv6; rInv6 = rInvLJ * rInvLJ * rInvLJ; @@ -385,9 +385,9 @@ static real free_energy_evaluate_single(real /* Temporary variables for A and B */ real quadrFac, linearFac, constFac; - quadrFac = 156. * rInv14 - 42. * rInv8; - linearFac = 168. * rInv13 - 48. * rInv7; - constFac = 91. * rInv12 - 28. * rInv6; + quadrFac = 156 * rInv14 - 42 * rInv8; + linearFac = 168 * rInv13 - 48 * rInv7; + constFac = 91 * rInv12 - 28 * rInv6; /* Computing LJ force and potential energy*/ fscal_vdw[i] = quadrFac - linearFac; @@ -395,9 +395,9 @@ static real free_energy_evaluate_single(real vvdw[i] = 0.5 * quadrFac - linearFac + constFac; - dvdl_vdw[i] += DLF[i] * 28. * (LFV[i] / (1. - LFV[i])) - * ((6.5 * rInv14 - rInv8) - (13. * rInv13 - 2. * rInv7) - + (6.5 * rInv12 - rInv6)); + dvdl_vdw[i] += DLF[i] * 28 * (LFV[i] / (one - LFV[i])) + * ((6.5_real * rInv14 - rInv8) - (13 * rInv13 - 2 * rInv7) + + (6.5_real * rInv12 - rInv6)); } else // Beutler, resp. hardcore {