Move non-bonded initialization out of the forcerec

[alexxy/gromacs.git] / src / gromacs / topology / mtop_util.h

diff --git a/src/gromacs/topology/mtop_util.h b/src/gromacs/topology/mtop_util.h
index 779d77f1aade98271a0574d07bb3efea06160483..2843f28c14bbd2c7cf5a53aa35ae2b51d0d497c3 100644 (file)
--- a/src/gromacs/topology/mtop_util.h
+++ b/src/gromacs/topology/mtop_util.h
@@ -307,4 +307,11 @@ std::vector<int> get_atom_index(const gmx_mtop_t* mtop);
  */
 void convertAtomsToMtop(t_symtab* symtab, char** name, t_atoms* atoms, gmx_mtop_t* mtop);
 
+/*! \brief Checks if the non-bonded FEP should be performed in this run.
+ *
+ * \param[in]  mtop  Molecular topology.
+ * \returns Whether FEP non-bonded is requested.
+ */
+bool haveFepPerturbedNBInteractions(const gmx_mtop_t* mtop);
+
 #endif