From: Sebastian Kehl Date: Mon, 27 Sep 2021 06:28:44 +0000 (+0200) Subject: Fix some more double literals. X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=144450a8c41f8640cb7dd734b367309911586aa1;p=alexxy%2Fgromacs.git Fix some more double literals. --- diff --git a/src/gromacs/gmxlib/nonbonded/nb_softcore.h b/src/gromacs/gmxlib/nonbonded/nb_softcore.h index 8bd817cbfb..312597f97b 100644 --- a/src/gromacs/gmxlib/nonbonded/nb_softcore.h +++ b/src/gromacs/gmxlib/nonbonded/nb_softcore.h @@ -63,7 +63,7 @@ static inline void quadraticApproximationCoulomb(const RealType qq, *potential = quadrFac - 3 * (linFac - constFac); - RealType lambdaFacRevInv = gmx::maskzInv(1.0 - lambdaFac, dvdlMask); + RealType lambdaFacRevInv = gmx::maskzInv(1 - lambdaFac, dvdlMask); *dvdl = dLambdaFac * 0.5_real * (lambdaFac * lambdaFacRevInv) * (quadrFac - 2 * linFac + constFac); } @@ -247,7 +247,7 @@ static inline void lennardJonesQuadraticPotential(const RealType c6, RealType forceQuad = -quadrFac + linearFac; 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 * rInv14C - rInv8C) - (13 * rInv13C - 2 * rInv7C) + (6.5_real * rInv12C - rInv6C)); potentialQuad = potentialQuad diff --git a/src/gromacs/listed_forces/pairs.cpp b/src/gromacs/listed_forces/pairs.cpp index 8e267f23b7..2d11a3cf71 100644 --- a/src/gromacs/listed_forces/pairs.cpp +++ b/src/gromacs/listed_forces/pairs.cpp @@ -414,7 +414,7 @@ static real free_energy_evaluate_single(real fscal_vdw[i] = -quadrFac + linearFac; fscal_vdw[i] *= rpinv; - vvdw[i] = 0.5 * quadrFac - linearFac + constFac; + vvdw[i] = 0.5_real * quadrFac - linearFac + constFac; dvdl_vdw[i] += DLF[i] * 28 * (LFV[i] / (one - LFV[i])) * ((6.5_real * rInv14 - rInv8) - (13 * rInv13 - 2 * rInv7)