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(parent: dbe8064) | patch
Allow pull groups of 1 atom with mass 0
authorBerk Hess <hess@kth.se>
Sun, 1 Mar 2015 20:38:07 +0000 (21:38 +0100)
committerMark Abraham <mark.j.abraham@gmail.com>
Wed, 4 Mar 2015 21:25:05 +0000 (22:25 +0100)
commitd9192a3e93e814902e50ac15c1552d8bb3c757cb
treecd5f8a1fd837b285086bdc9adae9a8302307603btree | snapshot
parentdbe80640f78830b973220930b4b8d8fe064e42f4commit | diff
Allow pull groups of 1 atom with mass 0

Unless constraint pulling is used, a pull group consisting of 1 atom
can have mass 0, since the mass of the COM is irrelevant. This is
useful for pulling on a virtual site.
Also reorganized conditional and loop orders in the COM calculation
code and made many variables local to the scope they are used in.

Change-Id: Ic2950d2db19df8673c0d2e5090ce6e121e45bf2d
src/gromacs/pulling/pull.c diff | blob | history
src/gromacs/pulling/pullutil.c diff | blob | history
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