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(parent: c154704) | patch
Make sure duplicates bondeds are set from hackblocks
authorErik Lindahl <erik@kth.se>
Mon, 23 Jun 2014 00:01:56 +0000 (02:01 +0200)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Tue, 24 Jun 2014 12:24:56 +0000 (14:24 +0200)
commit8ebd438f3ca81c9cc5725b3149f2cd6f91422df5
tree90524c1103fdbb16538bcfe7983d4ba67723bca1tree | snapshot
parentc1547047d5493b192346a978983c75a18cfd14e6commit | diff
Make sure duplicates bondeds are set from hackblocks

Previously the rtp file could end up containing two
entries when the N/C termini databases added interactions.
These were then quicksorted, which could make the
assignment random. We now check for duplicates and
discard the rtp entry in favor of the hackblock.

Fixes #1395.

Change-Id: I505cfbb7e6c8e8050e6e2935cc417e49a515d8d8
src/gromacs/gmxpreprocess/hackblock.c diff | blob | history
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