improve PBC handling - Redmine #2863
During force compute PBC calculation is (
set_pbc_dd()) is needed by
the listed forces only (and the group scheme). To avoid unclear
dependencies, we could move the call into the listed forces (and
duplicate it for the group scheme) eliminating.
However, the constraints and vsites code also does the same computation separately and therefore we should consider whether it’s worth constructing the PBC struct once (based on querying the modules that may need it), and passing it around.
(from redmine: issue id 2863, created on 2019-02-12 by pszilard)
- Revision 39f66f14 by Artem Zhmurov on 2019-03-13T13:46:07Z:
Basic routines to handle periodic boundary. This is a generalization of the SIMD/GPU-like PBC routines so that they can be used in a CPU code as well. (Related to Refs #2863) ==================================== Patch set 6: -- TODOs and reference to Redmine #2863 added. -- Comments improved. ==================================== Patch sets 7 and 8: Rebasing. ==================================== Patch set 9: -- Minor changes to comments. -- Standsrd float3 vector subtraction used. ==================================== Patch set 10 and 11: Rebase, uncrustify. ==================================== Change-Id: I9efded685fcc41d05bbc5d7deed3ce70f43f5e98