| commit | 7af9fd643b0ab4718ba80dffb6a49ebcd44410ff | |
| author | Berk Hess <hess@kth.se> | |
| Thu, 5 Mar 2020 17:03:01 +0000 (5 18:03 +0100) | ||
| committer | Mark Abraham <mark.j.abraham@gmail.com> | |
| Sat, 7 Mar 2020 13:13:17 +0000 (7 14:13 +0100) | ||
| tree | d5473161ee0dc9425f331ec6b62ddc758608405e | treesnapshot (tar.gz zip) |
| parent | 8e96ac776d36b5d11447f7787583426ec8cbb7bf | commitdiff |
Make shake work without graph
Shake can now internally compute distances using pbc, so it is
no longer needed to pass whole molecules to shake.
This is required for removing the graph from the force calculation.
Also converted shakedata to C++ and increased use of ArrayRef.
Change-Id: I67e2c85e7b4b26c930af89f413a89c2d72178e87
Shake can now internally compute distances using pbc, so it is
no longer needed to pass whole molecules to shake.
This is required for removing the graph from the force calculation.
Also converted shakedata to C++ and increased use of ArrayRef.
Change-Id: I67e2c85e7b4b26c930af89f413a89c2d72178e87