src/kernel/openmm_wrapper.h

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  35
  36 #ifndef _OPENMM_WRAPPER_H_
  37 #define _OPENMM_WRAPPER_H_
  38
  39 #ifdef __cplusplus
  40 extern "C"
  41 {
  42 #endif
  43
  44 #ifdef GMX_OPENMM
  45 void* openmm_init(FILE *fplog, const char *platformOptStr,
  46                     t_inputrec *ir,
  47                     gmx_mtop_t *top_global, gmx_localtop_t *top,
  48                     t_mdatoms *mdatoms, t_forcerec *fr, t_state *state);
  49
  50 void openmm_take_one_step(void* data);
  51
  52 void openmm_take_steps(void* data, int nsteps);
  53
  54 void openmm_copy_state(void *data,
  55                         t_state *state, double *time,
  56                         rvec f[], gmx_enerdata_t *enerd,
  57                         gmx_bool includePos, gmx_bool includeVel, gmx_bool includeForce, gmx_bool includeEnergy);
  58
  59 void openmm_cleanup(FILE *fplog, void* data);
  60 #else
  61 /* dummy versions of the wrapper functions to enable compilation of
  62    do_md_openmm even when OpenMM is not used */
  63 void* openmm_init(FILE *fplog, const char *platformOptStr,
  64                     t_inputrec *ir,
  65                     gmx_mtop_t *top_global, gmx_localtop_t *top,
  66                     t_mdatoms *mdatoms, t_forcerec *fr, t_state *state){return NULL;}
  67
  68 void openmm_take_one_step(void* data){}
  69
  70 void openmm_take_steps(void* data, int nsteps){}
  71
  72 void openmm_copy_state(void *data,
  73                         t_state *state, double *time,
  74                         rvec f[], gmx_enerdata_t *enerd,
  75                         gmx_bool includePos, gmx_bool includeVel, gmx_bool includeForce, gmx_bool includeEnergy){}
  76
  77 void openmm_cleanup(FILE *fplog, void* data){}
  78
  79 #endif /*GMX_OPENMM*/
  80
  81
  82 #ifdef __cplusplus
  83 } // extern "C"
  84 #endif
  85
  86 #endif /* _OPENMM_WRAPPER_H_ */
  87