Turn t_forcerec.shift_vec into an std::vector of gmx::RVec

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

diff --git a/api/nblib/gmxsetup.cpp b/api/nblib/gmxsetup.cpp
index b19744755b501a126f8c656b08f023b783ce7d8c..fd3cfd2a878eda8f0bf826062f882b9ddb83ba92 100644 (file)
--- a/api/nblib/gmxsetup.cpp
+++ b/api/nblib/gmxsetup.cpp
@@ -298,7 +298,7 @@ void NbvSetupUtil::setupForceRec(const matrix& box)
 {
     assert((gmxForceCalculator_->forcerec_ && "Forcerec not initialized"));
     gmxForceCalculator_->forcerec_->nbfp = nonbondedParameters_;
-    snew(gmxForceCalculator_->forcerec_->shift_vec, numShiftVectors);
+    gmxForceCalculator_->forcerec_->shift_vec.resize(numShiftVectors);
     calc_shifts(box, gmxForceCalculator_->forcerec_->shift_vec);
 }