include/topsort.h

   1 #ifndef _topsort_h
   2 #define _topsort_h
   3
   4
   5 #include "typedefs.h"
   6
   7 #ifdef __cplusplus
   8 extern "C" {
   9 #endif
  10
  11
  12 /* Returns if the are bonded interactions for free energy calculations */
  13 gmx_bool gmx_mtop_bondeds_free_energy(const gmx_mtop_t *mtop);
  14
  15 /* Sort all the bonded ilists in idef to have the perturbed ones at the end
  16 * and set nr_nr_nonperturbed in ilist.
  17 */
  18 void gmx_sort_ilist_fe(t_idef *idef,const real *qA,const real *qB);
  19
  20 #ifdef __cplusplus
  21 }
  22 #endif
  23
  24 #endif