biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
Fix use of simd-masks in gapsys softcore.
[alexxy/gromacs.git]
/
src
/
gromacs
/
gmxlib
/
nonbonded
/
nb_softcore.h
diff --git
a/src/gromacs/gmxlib/nonbonded/nb_softcore.h
b/src/gromacs/gmxlib/nonbonded/nb_softcore.h
index 5db070ff42a034ff04ff04d783f45d6ab7ec1cc6..de1852d3b718014fe904d5d09d70f02f822d4bcc 100644
(file)
--- a/
src/gromacs/gmxlib/nonbonded/nb_softcore.h
+++ b/
src/gromacs/gmxlib/nonbonded/nb_softcore.h
@@
-86,8
+86,11
@@
static inline void reactionFieldQuadraticPotential(const RealType qq,
RealType* dvdl,
BoolType mask)
{
RealType* dvdl,
BoolType mask)
{
+ RealType one(1);
+ RealType zero(0);
+
/* check if we have to use the hardcore values */
/* check if we have to use the hardcore values */
- BoolType computeValues = mask && (lambdaFac <
1 && 0 < alphaEff && facel != 0
);
+ BoolType computeValues = mask && (lambdaFac <
one && zero < alphaEff && facel != zero
);
if (gmx::anyTrue(computeValues))
{
RealType lambdaFacRev = gmx::selectByMask(1 - lambdaFac, computeValues);
if (gmx::anyTrue(computeValues))
{
RealType lambdaFacRev = gmx::selectByMask(1 - lambdaFac, computeValues);
@@
-146,8
+149,11
@@
static inline void ewaldQuadraticPotential(const RealType qq,
RealType* dvdl,
BoolType mask)
{
RealType* dvdl,
BoolType mask)
{
+ RealType one(1);
+ RealType zero(0);
+
/* check if we have to use the hardcore values */
/* check if we have to use the hardcore values */
- BoolType computeValues = mask && (lambdaFac <
1 && 0 < alphaEff && facel != 0
);
+ BoolType computeValues = mask && (lambdaFac <
one && zero < alphaEff && facel != zero
);
if (gmx::anyTrue(computeValues))
{
RealType lambdaFacRev = gmx::selectByMask(1 - lambdaFac, computeValues);
if (gmx::anyTrue(computeValues))
{
RealType lambdaFacRev = gmx::selectByMask(1 - lambdaFac, computeValues);
@@
-212,8
+218,11
@@
static inline void lennardJonesQuadraticPotential(const RealType c6,
constexpr real c_oneTwelth = 1.0_real / 12.0_real;
constexpr real c_half = 1.0_real / 2.0_real;
constexpr real c_oneTwelth = 1.0_real / 12.0_real;
constexpr real c_half = 1.0_real / 2.0_real;
+ RealType one(1);
+ RealType zero(0);
+
/* check if we have to use the hardcore values */
/* check if we have to use the hardcore values */
- BoolType computeValues = mask && (lambdaFac <
1 && 0
< alphaEff);
+ BoolType computeValues = mask && (lambdaFac <
one && zero
< alphaEff);
if (gmx::anyTrue(computeValues))
{
RealType lambdaFacRev = gmx::selectByMask(1 - lambdaFac, computeValues);
if (gmx::anyTrue(computeValues))
{
RealType lambdaFacRev = gmx::selectByMask(1 - lambdaFac, computeValues);