made SHAKE work again with particle decompostion
authorBerk Hess <hess@kth.se>
Fri, 11 Jan 2013 14:58:54 +0000 (15:58 +0100)
committerBerk Hess <hess@kth.se>
Fri, 11 Jan 2013 14:58:54 +0000 (15:58 +0100)
commit585cff28efc7ee23ae1b5ae629ea308419aa3a66
treec85d9d86c826136884d36b21ae38c8f86836451b
parentf3dd8cb7ae23accff657551523d05657262a72ff
made SHAKE work again with particle decompostion

Making a graph not starting at atom zero was not allowed,
as this did not properly with shifting atoms (and was never
called that way for shifting), but SHAKE with PD requires this.
Now also shifting not starting at 0 works correctly.

Change-Id: Icfbf51db36f2dfd7c76ea7e4e2a4bb4b0b895e47
include/mshift.h
include/types/graph.h
src/gmxlib/mshift.c