include/topsort.h

   1 #ifndef _topsort_h
   2 #define _topsort_h
   3
   4 #ifdef HAVE_CONFIG_H
   5 #include <config.h>
   6 #endif
   7
   8 #include "typedefs.h"
   9
  10 #ifdef __cplusplus
  11 extern "C" {
  12 #endif
  13
  14
  15 /* Returns if the are bonded interactions for free energy calculations */
  16 bool gmx_mtop_bondeds_free_energy(const gmx_mtop_t *mtop);
  17
  18 /* Sort all the bonded ilists in idef to have the perturbed ones at the end
  19 * and set nr_nr_nonperturbed in ilist.
  20 */
  21 void gmx_sort_ilist_fe(t_idef *idef,const real *qA,const real *qB);
  22
  23 #ifdef __cplusplus
  24 }
  25 #endif
  26
  27 #endif