namespace nblib
{
-// NOLINTNEXTLINE(performance-unnecessary-value-param)
+
LeapFrog::LeapFrog(const Topology& topology, const Box& box) : box_(box)
{
inverseMasses_.resize(topology.numParticles());
}
}
+LeapFrog::LeapFrog(gmx::ArrayRef<const real> inverseMasses, const Box& box) :
+ inverseMasses_(inverseMasses.begin(), inverseMasses.end()), box_(box)
+{
+}
+
void LeapFrog::integrate(const real dt, gmx::ArrayRef<Vec3> x, gmx::ArrayRef<Vec3> v, gmx::ArrayRef<const Vec3> f)
{
for (size_t i = 0; i < x.size(); i++)
x[i][dim] += v[i][dim] * dt;
}
}
- put_atoms_in_box(PbcType::Xyz, box_.legacyMatrix(), x);
}
} // namespace nblib