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Use AtomPair for LINCS indexing
authorBerk Hess <hess@kth.se>
Thu, 13 Dec 2018 11:17:48 +0000 (12:17 +0100)
committerDavid van der Spoel <spoel@xray.bmc.uu.se>
Thu, 27 Dec 2018 20:09:51 +0000 (21:09 +0100)
commitcc8c11351fcdfe3dc1e1cc022dfe4b6613b74ec3
tree6b84937bb9881ae64ef07d5cd0be976b8e00ade1tree | snapshot
parentefe24e89a240f2c77729b9fe942164899ae97544commit | diff
Use AtomPair for LINCS indexing

Cleaned up the LINCS atom indexing by adding an AtomPair struct.
Changes name of atom list from bla to atoms.
Also added more variable scope localization.

Change-Id: If665864dc40d4bb039b4806b4a54fe3aeebd98fc
src/gromacs/mdlib/lincs.cpp diff | blob | history
Local GROMACS mirror with custom stuff