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implement function to add request for single occasional neighbor list

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This commit is contained in:
Axel Kohlmeyer
2025-04-22 21:44:45 -04:00
parent 9e9caf7d14
commit 6629ecff2d
2 changed files with 65 additions and 7 deletions
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13
src/library.h
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@ -109,6 +109,17 @@ enum _LMP_VAR_CONST {
LMP_VAR_STRING = 3 /*!< return value will be a string (catch-all) */
};
/** Neighbor list settings constants
*
* Must be kept in sync with the equivalent constants in ``python/lammps/constants.py``,
* ``fortran/lammps.f90``, ``tools/swig/lammps.i``, and
* ``examples/COUPLE/plugin/liblammpsplugin.h`` */
enum _LMP_NEIGH_CONST {
LMP_NEIGH_HALF = 0, /*!< request (default) half neighbor list */
LMP_NEIGH_FULL = 1, /*!< request full neighbor list */
};
/* Ifdefs to allow this file to be included in C and C++ programs */
#ifdef __cplusplus
@ -235,7 +246,7 @@ int lammps_create_atoms(void *handle, int n, const int64_t *id, const int *type,
int lammps_find_pair_neighlist(void *handle, const char *style, int exact, int nsub, int request);
int lammps_find_fix_neighlist(void *handle, const char *id, int request);
int lammps_find_compute_neighlist(void *handle, const char *id, int request);
int lammps_request_single_neighlist(void *handle, const char *id, int request, int flags, double cutoff);
int lammps_request_single_neighlist(void *handle, const char *id, int flags, double cutoff);
int lammps_neighlist_num_elements(void *handle, int idx);
void lammps_neighlist_element_neighbors(void *handle, int idx, int element, int *iatom,
int *numneigh, int **neighbors);