| commit | d9192a3e93e814902e50ac15c1552d8bb3c757cb | |
| author | Berk Hess <hess@kth.se> | |
| Sun, 1 Mar 2015 20:38:07 +0000 (1 21:38 +0100) | ||
| committer | Mark Abraham <mark.j.abraham@gmail.com> | |
| Wed, 4 Mar 2015 21:25:05 +0000 (4 22:25 +0100) | ||
| tree | cd5f8a1fd837b285086bdc9adae9a8302307603b | treesnapshot (tar.gz zip) |
| parent | dbe80640f78830b973220930b4b8d8fe064e42f4 | commitdiff |
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
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 | diffblobblamehistory | |
| src/gromacs/pulling/pullutil.c | diffblobblamehistory |