Add hasPerturbedChargeIn14Interaction to atomInfo bits

[alexxy/gromacs.git] / src / gromacs / mdlib / forcerec.cpp

diff --git a/src/gromacs/mdlib/forcerec.cpp b/src/gromacs/mdlib/forcerec.cpp
index 3cbb1124e7007bb344682b12c4fb90ea3efc8013..f5e784134a17bdd0b88f0bf5c450468452e9e5e3 100644 (file)
--- a/src/gromacs/mdlib/forcerec.cpp
+++ b/src/gromacs/mdlib/forcerec.cpp
@@ -330,9 +330,16 @@ makeAtomInfoForEachMoleculeBlock(const gmx_mtop_t& mtop, const t_forcerec* fr)
                 {
                     atomInfo |= gmx::sc_atomInfo_HasCharge;
                 }
-                if (fr->efep != FreeEnergyPerturbationType::No && PERTURBED(atom))
+                if (fr->efep != FreeEnergyPerturbationType::No)
                 {
-                    atomInfo |= gmx::sc_atomInfo_FreeEnergyPerturbation;
+                    if (PERTURBED(atom))
+                    {
+                        atomInfo |= gmx::sc_atomInfo_FreeEnergyPerturbation;
+                    }
+                    if (atomHasPerturbedChargeIn14Interaction(a, molt))
+                    {
+                        atomInfo |= gmx::sc_atomInfo_HasPerturbedChargeIn14Interaction;
+                    }
                 }
             }
         }