More flexible position input for nbsearch routines.
authorTeemu Murtola <teemu.murtola@gmail.com>
Fri, 17 May 2013 09:25:57 +0000 (12:25 +0300)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Thu, 27 Jun 2013 20:19:07 +0000 (22:19 +0200)
commit4b19212b8a238d16be97ba8f68523326e4cfe60e
treefdeb3a053a2e2b33eb78a8ea5f46fdaefbe40993
parent902c99cbbcf00c29ebd6e8116cc3fe6e25cc3002
More flexible position input for nbsearch routines.

In addition to single positions, it is now possible to do a full
pairwise search between two set of positions.  Introduced a helper class
that encapsulates all information about the positions, such that all
methods can take this class as input, and all different forms of
initializing the positions only needs to be implemented once in this
class.  Also made it possible to pass selections directly to the
neighborhood search routines and removed deprecated
Selection::positions(), which was only useful in combination with the
nbsearch code.

Part of #866.

Change-Id: I1829d981ddff16a98c5a2bae873cc3589ef44d4a
share/template/template.cpp
src/gromacs/selection/nbsearch.cpp
src/gromacs/selection/nbsearch.h
src/gromacs/selection/selection.cpp
src/gromacs/selection/selection.h
src/gromacs/selection/sm_distance.cpp
src/gromacs/selection/tests/nbsearch.cpp
src/gromacs/trajectoryanalysis/modules/freevolume.cpp