| commit | 07e73960a375397665f7a4fce557363fefc65ae9 | |
| author | Teemu Murtola <teemu.murtola@gmail.com> | |
| Sat, 20 Dec 2014 10:29:25 +0000 (20 12:29 +0200) | ||
| committer | Mark Abraham <mark.j.abraham@gmail.com> | |
| Mon, 5 Jan 2015 23:08:32 +0000 (6 00:08 +0100) | ||
| tree | 443cf9b5a5b515ccce996dad8efedafb4e1a3f5b | treesnapshot (tar.gz zip) |
| parent | c9cbb4cd22c0037997090aee69723b13723e9560 | commitdiff |
Support subset of rvec array as input for analysis nbsearch
Make it possible to perform a neighbor search such that instead of using
a continuous rvec array as the reference/test positions, it is possible
considers a subset of such an array, specified by a separate index
array.
Also, add support for accessing the components of the shortest distance
vector between found pairs through AnalysisNeighborhoodPair. This frees
the caller from a separate pbc_dx() call in case that distance vector is
of interest.
Tests could still be extended and improved, but left for a later change.
Change-Id: I253ddda483122367d9c41a5ed8bb172e476a90bb
Make it possible to perform a neighbor search such that instead of using
a continuous rvec array as the reference/test positions, it is possible
considers a subset of such an array, specified by a separate index
array.
Also, add support for accessing the components of the shortest distance
vector between found pairs through AnalysisNeighborhoodPair. This frees
the caller from a separate pbc_dx() call in case that distance vector is
of interest.
Tests could still be extended and improved, but left for a later change.
Change-Id: I253ddda483122367d9c41a5ed8bb172e476a90bb