Gromacs
2024.4
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#include <gromacs/nbnxm/pairlist.h>
This is the actual cluster-pair list j-entry.
cj is the j-cluster. The interaction bits in excl are indexed i-major, j-minor. The cj entries are sorted such that ones with exclusions come first. This means that once a full mask (=NBNXN_INTERACTION_MASK_ALL) is found, all subsequent j-entries in the i-entry also have full masks.
Public Attributes | |
int | cj |
The j-cluster. | |
unsigned int | excl |
The exclusion (interaction) bits. | |