engine_c_abi.h

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#pragma once
 
#include <stddef.h>
 
#ifdef __cplusplus
extern "C" {
#endif
 
#ifdef _WIN32
#ifdef RGPOT_ENGINE_BUILD
#define RGPOT_ENGINE_API __declspec(dllexport)
#else
#define RGPOT_ENGINE_API __declspec(dllimport)
#endif
#else
#define RGPOT_ENGINE_API __attribute__((visibility("default")))
#endif
 
typedef struct RgpotEnginePot RgpotEnginePot;

typedef int (*rgpot_engine_coord_transform)(void *user, long nAtoms,
                                            double *positions, double *box);
 
#define RGPOT_ENGINE_ABI_VERSION 1
 
RGPOT_ENGINE_API int rgpot_engine_abi_version(void);
 
RGPOT_ENGINE_API int rgpot_engine_available(void);

RGPOT_ENGINE_API RgpotEnginePot *rgpot_engine_create(const void *config,
                                                     size_t config_len,
                                                     char *errbuf,
                                                     size_t errlen);

#define RGPOT_ENGINE_GPR_GATE_MAGIC 0x47505247u /* "GRPG" */
#define RGPOT_ENGINE_GPR_GATE_VERSION 1u
 
typedef struct {
  unsigned magic;   
  unsigned version; 
  double sigmaLoFactor;
  double sigmaHiFactor;
  double certifyBelowForce;
  unsigned long long refitTrainingRevisions;
} RgpotEngineGprGate;
 
RGPOT_ENGINE_API void rgpot_engine_destroy(RgpotEnginePot *pot);

RGPOT_ENGINE_API int rgpot_engine_force(RgpotEnginePot *pot, long nAtoms,
                                        const double *positions,
                                        const int *atomicNrs, double *forces,
                                        double *energy, double *variance,
                                        const double *box,
                                        rgpot_engine_coord_transform transform,
                                        void *transform_user);
 
/* ------------------------------------------------------------------ */
/* Optional symbols: probe with dlsym; absence means unsupported.     */
/* ------------------------------------------------------------------ */

RGPOT_ENGINE_API int rgpot_engine_force_batch(
    RgpotEnginePot *pot, long nSystems, long nAtoms, const double *positions,
    const int *atomicNrs, double *forces, double *energies, double *variances,
    const double *boxes, rgpot_engine_coord_transform transform,
    void *transform_user);

RGPOT_ENGINE_API unsigned long long
rgpot_engine_model_state(const RgpotEnginePot *pot);

typedef enum {
  RGPOT_ACQUIRE_VARIANCE = 1, 
  RGPOT_ACQUIRE_CERTIFY = 2,  
  RGPOT_ACQUIRE_BATCH = 3,    
  RGPOT_ACQUIRE_REJECT = 4    
} rgpot_engine_acquire_reason;

typedef struct {
  void *ctx;
  int (*oracle)(void *ctx, long nAtoms, const double *positions,
                const int *atomicNrs, double *forces, double *energy,
                const double *box);
  void (*on_acquire)(void *ctx, rgpot_engine_acquire_reason reason);
  void (*on_model_update)(void *ctx, unsigned long long model_state);
} RgpotEngineCallbacks;

RGPOT_ENGINE_API int
rgpot_engine_set_callbacks(RgpotEnginePot *pot,
                           const RgpotEngineCallbacks *callbacks);

RGPOT_ENGINE_API int rgpot_engine_hint(RgpotEnginePot *pot, const void *msg,
                                       size_t msg_len, char *errbuf,
                                       size_t errlen);

typedef struct {
  double cutoff; 
  int full_list; 
  int strict;    
} RgpotEngineNeighborOptions;

RGPOT_ENGINE_API long
rgpot_engine_neighbor_options(const RgpotEnginePot *pot,
                              RgpotEngineNeighborOptions *opts, long capacity);
 
#ifdef __cplusplus
}
#endif