BioD PNPI Git Repos - alexxy/gromacs.git/commit

author	Teemu Murtola <teemu.murtola@gmail.com>
	Sat, 9 Aug 2014 04:21:44 +0000 (07:21 +0300)
committer	Teemu Murtola <teemu.murtola@gmail.com>
	Sun, 10 Aug 2014 04:34:18 +0000 (07:34 +0300)
commit	d8b2d526f2140fabb6ee1a39f45b9a598287a732
tree	9d981b8d8b01812afbb98ea87a5c9ea96403daaa	tree \| snapshot
parent	057653e28bffab498a0ea104e7d900d5f0f767b8	commit \| diff

Basic exclusion support for analysis nbsearch

Add support for setting exclusions for AnalysisNeighborhood-based
searches.  Required for some functionality in gmx rdf, and the interface
is focused on satisfying that need.  Efficiency could potentially be
improved, as well as sanity checks on the input.  Now that the basic
machinery is there, it can be extended and the implementation improved
without hopefully affecting calling code significantly.

Change-Id: Ia667ee61ed1bb3d1171c22d7752f22517b3ccda8

src/gromacs/selection/nbsearch.cpp		diff \| blob \| history
src/gromacs/selection/nbsearch.h		diff \| blob \| history
src/gromacs/selection/selection.cpp		diff \| blob \| history
src/gromacs/selection/tests/nbsearch.cpp		diff \| blob \| history