src/kernel/md_openmm.h

   1 #ifndef _MD_OPENMM_H_
   2 #define _MD_OPENMM_H_
   3
   4 #ifdef __cplusplus
   5 extern "C"
   6 {
   7 #endif
   8
   9 void* openmm_init(FILE *fplog, const char *platformOptStr,
  10                     t_commrec *cr,t_inputrec *ir,
  11                     gmx_mtop_t *top_global, gmx_localtop_t *top,
  12                     t_mdatoms *mdatoms, t_forcerec *fr,t_state *state);
  13
  14 void openmm_take_one_step(void* data);
  15
  16 void openmm_copy_state(void *data,
  17                         t_state *state, double *time,
  18                         rvec f[], gmx_enerdata_t *enerd,
  19                         bool includePos, bool includeVel, bool includeForce, bool includeEnergy);
  20
  21 void openmm_cleanup(FILE *fplog, void* data);
  22
  23 #ifdef __cplusplus
  24 } // extern "C"
  25 #endif
  26
  27 #endif /* _MD_OPENMM_H_ */
  28