Fix some more double literals.

diff --git a/src/gromacs/gmxlib/nonbonded/nb_softcore.h b/src/gromacs/gmxlib/nonbonded/nb_softcore.h
index 8bd817cbfb2d8d1582ca4f127ce280a5671f7a15..312597f97b1ca36007aab8385de1d3e870fa4408 100644 (file)
--- 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 8e267f23b7daf3103ca6888db3d5ce00bd30217e..2d11a3cf71eafeffdefe708cde6d765e00bf43a2 100644 (file)
--- 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)