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36 #ifndef _OPENMM_WRAPPER_H_
37 #define _OPENMM_WRAPPER_H_
45 void* openmm_init(FILE *fplog, const char *platformOptStr,
47 gmx_mtop_t *top_global, gmx_localtop_t *top,
48 t_mdatoms *mdatoms, t_forcerec *fr, t_state *state);
50 void openmm_take_one_step(void* data);
52 void openmm_copy_state(void *data,
53 t_state *state, double *time,
54 rvec f[], gmx_enerdata_t *enerd,
55 bool includePos, bool includeVel, bool includeForce, bool includeEnergy);
57 void openmm_cleanup(FILE *fplog, void* data);
59 /* dummy versions of the wrapper functions to enable compilation of
60 do_md_openmm even when OpenMM is not used */
61 void* openmm_init(FILE *fplog, const char *platformOptStr,
63 gmx_mtop_t *top_global, gmx_localtop_t *top,
64 t_mdatoms *mdatoms, t_forcerec *fr, t_state *state){return NULL;}
66 void openmm_take_one_step(void* data){}
68 void openmm_copy_state(void *data,
69 t_state *state, double *time,
70 rvec f[], gmx_enerdata_t *enerd,
71 bool includePos, bool includeVel, bool includeForce, bool includeEnergy){}
73 void openmm_cleanup(FILE *fplog, void* data){}
82 #endif /* _OPENMM_WRAPPER_H_ */