include/topsort.h

   1 #ifndef _topsort_h
   2 #define _topsort_h
   3
   4 #include "visibility.h"
   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_LIBGMX_EXPORT
  14 gmx_bool gmx_mtop_bondeds_free_energy(const gmx_mtop_t *mtop);
  15
  16 /* Sort all the bonded ilists in idef to have the perturbed ones at the end
  17 * and set nr_nr_nonperturbed in ilist.
  18 */
  19 GMX_LIBGMX_EXPORT
  20 void gmx_sort_ilist_fe(t_idef *idef,const real *qA,const real *qB);
  21
  22 #ifdef __cplusplus
  23 }
  24 #endif
  25
  26 #endif