Loading src/library.cpp +63 −25 Original line number Diff line number Diff line Loading @@ -1731,12 +1731,31 @@ int lammps_get_last_error_message(void *ptr, char * buffer, int buffer_size) { #endif /* ---------------------------------------------------------------------- Find neighbor list index for pair style ------------------------------------------------------------------------- */ int lammps_find_pair_neighlist(void* ptr, char * style, int nsub, int request) { /******************************************************************************* * Find neighbor list index of pair style neighbor list * * Try finding pair instance that matches style. If exact is set, the pair must * match style exactly. If exact is 0, style must only be contained. If pair is * of style pair/hybrid, style is instead matched the nsub-th hybrid sub-style. * * Once the pair instance has been identified, multiple neighbor list requests * may be found. Every neighbor list is uniquely identified by its request * index. Thus, providing this request index ensures that the correct neighbor * list index is returned. * * @param ptr Pointer to LAMMPS instance * @param style String used to search for pair style instance * @param exact Flag to control whether style should match exactly or only * must be contained in pair style name * @param nsub match nsub-th hybrid sub-style * @param request request index that specifies which neighbor list should be * returned, in case there are multiple neighbor lists requests * for the found pair style * @return return neighbor list index if found, otherwise -1 ******************************************************************************/ int lammps_find_pair_neighlist(void* ptr, char * style, int exact, int nsub, int request) { LAMMPS * lmp = (LAMMPS *) ptr; Pair* pair = lmp->force->pair_match(style, 1, nsub); Pair* pair = lmp->force->pair_match(style, exact, nsub); if (pair != NULL) { // find neigh list Loading @@ -1752,11 +1771,15 @@ int lammps_find_pair_neighlist(void* ptr, char * style, int nsub, int request) { return -1; } /* ---------------------------------------------------------------------- Find neighbor list index for compute with given fix ID The request ID identifies which request it is in case of there are multiple neighbor lists for this fix ------------------------------------------------------------------------- */ /******************************************************************************* * Find neighbor list index of fix neighbor list * * @param ptr Pointer to LAMMPS instance * @param id Identifier of fix instance * @param request request index that specifies which request should be returned, * in case there are multiple neighbor lists for this fix * @return return neighbor list index if found, otherwise -1 ******************************************************************************/ int lammps_find_fix_neighlist(void* ptr, char * id, int request) { LAMMPS * lmp = (LAMMPS *) ptr; Fix* fix = NULL; Loading Loading @@ -1784,12 +1807,15 @@ int lammps_find_fix_neighlist(void* ptr, char * id, int request) { return -1; } /* ---------------------------------------------------------------------- Find neighbor list index for compute with given compute ID The request ID identifies which request it is in case of there are multiple neighbor lists for this compute ------------------------------------------------------------------------- */ /******************************************************************************* * Find neighbor list index of compute neighbor list * * @param ptr Pointer to LAMMPS instance * @param id Identifier of fix instance * @param request request index that specifies which request should be returned, * in case there are multiple neighbor lists for this fix * @return return neighbor list index if found, otherwise -1 ******************************************************************************/ int lammps_find_compute_neighlist(void* ptr, char * id, int request) { LAMMPS * lmp = (LAMMPS *) ptr; Compute* compute = NULL; Loading Loading @@ -1817,10 +1843,14 @@ int lammps_find_compute_neighlist(void* ptr, char * id, int request) { return -1; } /* ---------------------------------------------------------------------- Return the number of entries in the neighbor list with given index ------------------------------------------------------------------------- */ /******************************************************************************* * Return the number of entries in the neighbor list with given index * * @param ptr Pointer to LAMMPS instance * @param idx neighbor list index * @return return number of entries in neighbor list, -1 if idx is * not a valid index ******************************************************************************/ int lammps_neighlist_num_elements(void * ptr, int idx) { LAMMPS * lmp = (LAMMPS *) ptr; Neighbor * neighbor = lmp->neighbor; Loading @@ -1833,11 +1863,19 @@ int lammps_neighlist_num_elements(void * ptr, int idx) { return list->inum; } /* ---------------------------------------------------------------------- Return atom index, number of neighbors and neighbor array for neighbor list entry ------------------------------------------------------------------------- */ /******************************************************************************* * Return atom local index, number of neighbors, and array of neighbor local * atom indices of neighbor list entry * * @param ptr Pointer to LAMMPS instance * @param idx neighbor list index * @param element neighbor list element index * @param[out] iatom atom local index in range [0, nlocal + nghost), -1 if invalid idx or element index * @param[out] numneigh number of neighbors of atom i or 0 * @param[out] neighbors pointer to array of neighbor atom local indices or * NULL ******************************************************************************/ void lammps_neighlist_element_neighbors(void * ptr, int idx, int element, int * iatom, int * numneigh, int ** neighbors) { LAMMPS * lmp = (LAMMPS *) ptr; Neighbor * neighbor = lmp->neighbor; Loading src/library.h +1 −1 Original line number Diff line number Diff line Loading @@ -78,7 +78,7 @@ int lammps_config_has_jpeg_support(); int lammps_config_has_ffmpeg_support(); int lammps_config_has_exceptions(); int lammps_find_pair_neighlist(void* ptr, char * style, int nsub, int request); int lammps_find_pair_neighlist(void* ptr, char * style, int exact, int nsub, int request); int lammps_find_fix_neighlist(void* ptr, char * id, int request); int lammps_find_compute_neighlist(void* ptr, char * id, int request); int lammps_neighlist_num_elements(void* ptr, int idx); Loading Loading
src/library.cpp +63 −25 Original line number Diff line number Diff line Loading @@ -1731,12 +1731,31 @@ int lammps_get_last_error_message(void *ptr, char * buffer, int buffer_size) { #endif /* ---------------------------------------------------------------------- Find neighbor list index for pair style ------------------------------------------------------------------------- */ int lammps_find_pair_neighlist(void* ptr, char * style, int nsub, int request) { /******************************************************************************* * Find neighbor list index of pair style neighbor list * * Try finding pair instance that matches style. If exact is set, the pair must * match style exactly. If exact is 0, style must only be contained. If pair is * of style pair/hybrid, style is instead matched the nsub-th hybrid sub-style. * * Once the pair instance has been identified, multiple neighbor list requests * may be found. Every neighbor list is uniquely identified by its request * index. Thus, providing this request index ensures that the correct neighbor * list index is returned. * * @param ptr Pointer to LAMMPS instance * @param style String used to search for pair style instance * @param exact Flag to control whether style should match exactly or only * must be contained in pair style name * @param nsub match nsub-th hybrid sub-style * @param request request index that specifies which neighbor list should be * returned, in case there are multiple neighbor lists requests * for the found pair style * @return return neighbor list index if found, otherwise -1 ******************************************************************************/ int lammps_find_pair_neighlist(void* ptr, char * style, int exact, int nsub, int request) { LAMMPS * lmp = (LAMMPS *) ptr; Pair* pair = lmp->force->pair_match(style, 1, nsub); Pair* pair = lmp->force->pair_match(style, exact, nsub); if (pair != NULL) { // find neigh list Loading @@ -1752,11 +1771,15 @@ int lammps_find_pair_neighlist(void* ptr, char * style, int nsub, int request) { return -1; } /* ---------------------------------------------------------------------- Find neighbor list index for compute with given fix ID The request ID identifies which request it is in case of there are multiple neighbor lists for this fix ------------------------------------------------------------------------- */ /******************************************************************************* * Find neighbor list index of fix neighbor list * * @param ptr Pointer to LAMMPS instance * @param id Identifier of fix instance * @param request request index that specifies which request should be returned, * in case there are multiple neighbor lists for this fix * @return return neighbor list index if found, otherwise -1 ******************************************************************************/ int lammps_find_fix_neighlist(void* ptr, char * id, int request) { LAMMPS * lmp = (LAMMPS *) ptr; Fix* fix = NULL; Loading Loading @@ -1784,12 +1807,15 @@ int lammps_find_fix_neighlist(void* ptr, char * id, int request) { return -1; } /* ---------------------------------------------------------------------- Find neighbor list index for compute with given compute ID The request ID identifies which request it is in case of there are multiple neighbor lists for this compute ------------------------------------------------------------------------- */ /******************************************************************************* * Find neighbor list index of compute neighbor list * * @param ptr Pointer to LAMMPS instance * @param id Identifier of fix instance * @param request request index that specifies which request should be returned, * in case there are multiple neighbor lists for this fix * @return return neighbor list index if found, otherwise -1 ******************************************************************************/ int lammps_find_compute_neighlist(void* ptr, char * id, int request) { LAMMPS * lmp = (LAMMPS *) ptr; Compute* compute = NULL; Loading Loading @@ -1817,10 +1843,14 @@ int lammps_find_compute_neighlist(void* ptr, char * id, int request) { return -1; } /* ---------------------------------------------------------------------- Return the number of entries in the neighbor list with given index ------------------------------------------------------------------------- */ /******************************************************************************* * Return the number of entries in the neighbor list with given index * * @param ptr Pointer to LAMMPS instance * @param idx neighbor list index * @return return number of entries in neighbor list, -1 if idx is * not a valid index ******************************************************************************/ int lammps_neighlist_num_elements(void * ptr, int idx) { LAMMPS * lmp = (LAMMPS *) ptr; Neighbor * neighbor = lmp->neighbor; Loading @@ -1833,11 +1863,19 @@ int lammps_neighlist_num_elements(void * ptr, int idx) { return list->inum; } /* ---------------------------------------------------------------------- Return atom index, number of neighbors and neighbor array for neighbor list entry ------------------------------------------------------------------------- */ /******************************************************************************* * Return atom local index, number of neighbors, and array of neighbor local * atom indices of neighbor list entry * * @param ptr Pointer to LAMMPS instance * @param idx neighbor list index * @param element neighbor list element index * @param[out] iatom atom local index in range [0, nlocal + nghost), -1 if invalid idx or element index * @param[out] numneigh number of neighbors of atom i or 0 * @param[out] neighbors pointer to array of neighbor atom local indices or * NULL ******************************************************************************/ void lammps_neighlist_element_neighbors(void * ptr, int idx, int element, int * iatom, int * numneigh, int ** neighbors) { LAMMPS * lmp = (LAMMPS *) ptr; Neighbor * neighbor = lmp->neighbor; Loading
src/library.h +1 −1 Original line number Diff line number Diff line Loading @@ -78,7 +78,7 @@ int lammps_config_has_jpeg_support(); int lammps_config_has_ffmpeg_support(); int lammps_config_has_exceptions(); int lammps_find_pair_neighlist(void* ptr, char * style, int nsub, int request); int lammps_find_pair_neighlist(void* ptr, char * style, int exact, int nsub, int request); int lammps_find_fix_neighlist(void* ptr, char * id, int request); int lammps_find_compute_neighlist(void* ptr, char * id, int request); int lammps_neighlist_num_elements(void* ptr, int idx); Loading
