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fix typo

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This commit is contained in:
Axel Kohlmeyer
2024-08-16 16:56:22 -04:00
parent 9d3c60b334
commit 85d79e2aa5
1 changed files with 7 additions and 5 deletions
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12
doc/src/Developer_write_pair.rst
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@ -588,10 +588,11 @@ loop atoms are also initialized.
jnum = numneigh[i]; jnum = numneigh[i];
The inner loop (index *j*) processes the neighbor lists. The neighbor The inner loop (index *j*) processes the neighbor lists. The neighbor
list code encodes extra information using the upper 3 bits. The 2 highest list code encodes extra information using the upper 3 bits. The 2
bits encode whether a pair is a regular pair of neighbor (= 0) or a pair highest bits encode whether a pair is a regular pair of neighbor (= 0)
of 1-2 (= 1), 1-3 (= 2), or 1-4 (= 3) :doc:`"special" neighbor <special_bonds>`. The next highest bit encodes whether the pair stores or a pair of 1-2 (= 1), 1-3 (= 2), or 1-4 (= 3) :doc:`"special" neighbor
data in :doc:`fix neigh/history <fix_neigh_history`. The ``sbmask()`` <special_bonds>`. The next highest bit encodes whether the pair stores
data in :doc:`fix neigh/history <fix_neigh_history>`. The ``sbmask()``
inline function extracts those bits and converts them into a number. inline function extracts those bits and converts them into a number.
This number is used to look up the corresponding scaling factor for the This number is used to look up the corresponding scaling factor for the
non-bonded interaction from the ``force->special_lj`` array and stores non-bonded interaction from the ``force->special_lj`` array and stores
@ -599,7 +600,8 @@ it in the `factor_lj` variable. Due to the additional bits, the value
of *j* would be out of range when accessing data from per-atom arrays, of *j* would be out of range when accessing data from per-atom arrays,
so we apply the NEIGHMASK constant with a bit-wise and operation to mask so we apply the NEIGHMASK constant with a bit-wise and operation to mask
them out. This step *must* be done, even if a pair style does not use them out. This step *must* be done, even if a pair style does not use
special bond scaling of forces and energies to avoid segmentation faults. special bond scaling of forces and energies to avoid segmentation
faults.
With the corrected *j* index, it is now possible to compute the distance With the corrected *j* index, it is now possible to compute the distance
of the pair. For efficiency reasons, the square root is only taken of the pair. For efficiency reasons, the square root is only taken