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expand library interface for fix external functionality

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This commit is contained in:
Axel Kohlmeyer
2021-07-16 17:25:47 -04:00
parent 8b1dedf04a
commit f3dc13c9dd
6 changed files with 350 additions and 29 deletions
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15
src/library.h
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@ -226,16 +226,21 @@ void lammps_decode_image_flags(int64_t image, int *flags);
#if defined(LAMMPS_BIGBIG)
typedef void (*FixExternalFnPtr)(void *, int64_t, int, int64_t *, double **, double **);
void lammps_set_fix_external_callback(void *handle, char *id, FixExternalFnPtr funcptr, void *ptr);
void lammps_set_fix_external_callback(void *handle, const char *id, FixExternalFnPtr funcptr, void *ptr);
#elif defined(LAMMPS_SMALLBIG)
typedef void (*FixExternalFnPtr)(void *, int64_t, int, int *, double **, double **);
void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void *);
void lammps_set_fix_external_callback(void *, const char *, FixExternalFnPtr, void *);
#else
typedef void (*FixExternalFnPtr)(void *, int, int, int *, double **, double **);
void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void *);
void lammps_set_fix_external_callback(void *, const char *, FixExternalFnPtr, void *);
#endif
void lammps_fix_external_set_energy_global(void *, char *, double);
void lammps_fix_external_set_virial_global(void *, char *, double *);
double **lammps_fix_external_get_force(void *handle, const char *id);
void lammps_fix_external_set_energy_global(void *handle, const char *id, double eng);
void lammps_fix_external_set_energy_peratom(void *handle, const char *id, double *eng);
void lammps_fix_external_set_virial_global(void *handle, const char *id, double *virial);
void lammps_fix_external_set_virial_peratom(void *handle, const char *id, double **virial);
void lammps_fix_external_set_vector_length(void *handle, const char *id, int len);
void lammps_fix_external_set_virial_peratom(void *handle, const char *id, double **val);
void lammps_free(void *ptr);