src/gromacs/topology/topsort.h

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  36 #ifndef GMX_TOPOLOGY_TOPSORT_H
  37 #define GMX_TOPOLOGY_TOPSORT_H
  38
  39 #include "gromacs/utility/basedefinitions.h"
  40 #include "gromacs/utility/real.h"
  41
  42 struct gmx_mtop_t;
  43 class InteractionDefinitions;
  44
  45 /* Returns if there are perturbed bonded interactions */
  46 gmx_bool gmx_mtop_bondeds_free_energy(const struct gmx_mtop_t* mtop);
  47
  48 /* Sort all the bonded ilists in idef to have the perturbed ones at the end
  49  * and set nr_nr_nonperturbed in ilist.
  50  */
  51 void gmx_sort_ilist_fe(InteractionDefinitions* idef, const real* qA, const real* qB);
  52
  53 #endif