artn.h

Routines from the library pARTn.

Functions

void artn_version_semantic(int *major, int *minor, int *patch)

void artn_gitinfo(char **cstr)

int artn_create()

void artn_destroy()

void artn_merr(const char *file, const int line)

void err_write(const char *file, const int line)

int get_error(char **cerrmsg)

void reset_error()

void print_caller()

void setup_artn(const int nat, bool *cerr)

void artn(const int nat, const double *etot, const double *f, int const *ityp, double *const tau, const int *order, const double *lat, const int *if_pos, int *disp_code, double *disp_vec, bool *lconv)

void move_mode(const int nat, const int *order, double *const f, double *const vel, double *etot, int *nsteppos, double *dt_curr, double *alpha, const double *alpha_init, const double *dt_init, int *disp_code, double *disp_vec)

void clean_artn()

int artn_get_dtype(const char *name)

int artn_get_dtype_val(const char *name)

char *artn_get_dtype_str(int val)

int artn_get_drank(const char *name)

int artn_get_dsize(const char *name, int **csize)

int get_param(const char *name, void **cval)

int set_param(const char *const name, const int crank, const int *csize, const void *cval)

int get_runparam(const char *name, void **cval)

int set_runparam(const char *const name, const int crank, const int *csize, const void *cval)

int get_data(const char *name, void **cval)

int set_data(const char *const name, const int crank, const int *csize, const void *cval)

void permute_int1d(const int dim1, int *const array, const int *order)

void unpermute_int1d(const int dim1, int *const array, const int *order)

void permute_real2d(const int dim1, double *const array, const int *order)

void unpermute_real2d(const int dim1, double *const array, const int *order)

void artn_step(const int nat, const double etot, double *const force, int const *ityp, double *const pos, const double *box, const int *if_pos, double *displ_vec, bool *lconv)

void artn_step_reset()

int fire_init()

int fire_dtype(const char *name)

int fire_get(const char *const name, void **cval)

int fire_set(const char *name, void *cval)

void fire_step(const int nat, double *const cforce, int *cnsteppos, double *const vel, double *cdt, double *calpha, double *cdispl_vec)