Fix nblib pairlist update function

[alexxy/gromacs.git] / api / nblib / integrator.cpp

diff --git a/api/nblib/integrator.cpp b/api/nblib/integrator.cpp
index 970eea0c6a9a8acda040e23e64da5c80e6ca7eec..5168850eea5ed644ad4130be5f8768341355f701 100644 (file)
--- a/api/nblib/integrator.cpp
+++ b/api/nblib/integrator.cpp
@@ -49,7 +49,7 @@
 
 namespace nblib
 {
-// NOLINTNEXTLINE(performance-unnecessary-value-param)
+
 LeapFrog::LeapFrog(const Topology& topology, const Box& box) : box_(box)
 {
     inverseMasses_.resize(topology.numParticles());
@@ -60,6 +60,11 @@ LeapFrog::LeapFrog(const Topology& topology, const Box& box) : box_(box)
     }
 }
 
+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++)
@@ -70,7 +75,6 @@ void LeapFrog::integrate(const real dt, gmx::ArrayRef<Vec3> x, gmx::ArrayRef<Vec
             x[i][dim] += v[i][dim] * dt;
         }
     }
-    put_atoms_in_box(PbcType::Xyz, box_.legacyMatrix(), x);
 }
 
 } // namespace nblib