Merge pull request #624 from akohlmey/compute-fragment
7b7a5076d00a
Actions

Authored by Steve Plimpton <sjplimp@sandia.gov> on Aug 23 2017, 22:14.

Description

Merge pull request #624 from akohlmey/compute-fragment

Add computes fragment/atom and aggregate/atom

Committed

GitHub <noreply@github.com>

Aug 23 2017, 22:14

Pushed

junge

Oct 19 2017, 09:53

Parents

Branches

Unknown

Tags

Unknown

Commit	Author	Details	Committed
24c00b1f7a20	Axel Kohlmeyer	fix typo	Aug 21 2017
5a0c3aea8ac1	Axel Kohlmeyer	add a compute aggregate/atom, that combines the rules for compute cluster/atom…	Aug 21 2017
c895df73d624	Axel Kohlmeyer	skip over disabled bonds	Aug 20 2017
4dc1195cd851	Axel Kohlmeyer	add docs for compute fragment/atom	Aug 20 2017
35fd82b60282	Axel Kohlmeyer	trim unneeded includes	Aug 20 2017
c5ce3ffe60e4	Axel Kohlmeyer	use list of bonds per atom instead of bondlist, as that will work with shake as…	Aug 20 2017
6f66e6c45445	Axel Kohlmeyer	add new compute fragment/atom	Aug 19 2017

				Path
	M			doc/src/Section_commands.txt
	M			doc/src/compute_cluster_atom.txt
	P			src/compute_aggregate_atom.cpp Copied from src/compute_cluster_atom.cpp
	P			src/compute_aggregate_atom.h Copied from src/compute_cluster_atom.h
	P			src/compute_cluster_atom.cpp Copied to src/compute_aggregate_atom.cpp
	P			src/compute_cluster_atom.h Copied to src/compute_aggregate_atom.h
	A			src/compute_fragment_atom.cpp
	P			src/compute_fragment_atom.h Copied from src/compute_bond_local.h