Add new FEP perturbation check functions

[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 9a027bac7dd99e970fc751c5e2fd74b46a261f6f..7d0527e654cfa4f844f39acb30ed06111e7b1a91 100644 (file)
--- a/src/gromacs/topology/mtop_util.h
+++ b/src/gromacs/topology/mtop_util.h
@@ -277,11 +277,13 @@ 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);
+//! Checks and returns whether non-bonded interactions are perturbed for free-energy calculations
+bool haveFepPerturbedNBInteractions(const gmx_mtop_t& mtop);
+
+//! Checks whether masses are perturbed for free-energy calculations
+bool haveFepPerturbedMasses(const gmx_mtop_t& mtop);
+
+//! Checks whether constraints are perturbed for free-energy calculations
+bool havePerturbedConstraints(const gmx_mtop_t& mtop);
 
 #endif