Proper C++ API for analysis neighborhood search.
authorTeemu Murtola <teemu.murtola@gmail.com>
Thu, 18 Apr 2013 19:02:01 +0000 (22:02 +0300)
committerTeemu Murtola <teemu.murtola@gmail.com>
Thu, 27 Jun 2013 18:06:59 +0000 (21:06 +0300)
commitdabd9a3cd69556763be3f559a05d3c67a60ac320
tree860b5529d5e7254b5d29f6dcab6152b8799d7122
parent1f1a788d9cad9ec07d2ec8b5cf5f813bd8370292
Proper C++ API for analysis neighborhood search.

Replace the dummy C++ wrapper with a more C++-like API for the
neighborhood search routines that are part of the selection code.
Subsequent commits will implement a few additional features to the API,
but split those off from here to keep things easier to review.

Implementation underneath is still the same as earlier.
Will remove the old C functions in a separate commit.
Changed the free volume tool to use the C++ API in preparation for this.

Added some basic tests for the functionality using the new API, which
should increase the percentual coverage in this part of the code
significantly.

Part of #866 and #651.

Change-Id: I139866b82cb048f1676d187b0cf6e5d270d4d32b
share/template/template.cpp
src/gromacs/selection/nbsearch.cpp
src/gromacs/selection/nbsearch.h
src/gromacs/selection/sm_distance.cpp
src/gromacs/selection/tests/CMakeLists.txt
src/gromacs/selection/tests/nbsearch.cpp [new file with mode: 0644]
src/gromacs/trajectoryanalysis/modules/freevolume.cpp
src/gromacs/trajectoryanalysis/modules/freevolume.h
src/testutils/testasserts.h