Improve analysis nbsearch grid mapping
authorTeemu Murtola <teemu.murtola@gmail.com>
Sat, 23 Aug 2014 03:27:24 +0000 (06:27 +0300)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Sun, 24 Aug 2014 04:45:32 +0000 (06:45 +0200)
commitb3e2e828fbd7490662f2734834848d33e7fd6c46
treed396c92ecef805dc4b8082687bbe143fbdd9427b
parent7ad9ff16900f2e1861c90d7024efe9aa1ae51642
Improve analysis nbsearch grid mapping

Now the analysis neighborhood search implements its own version of
put_atoms_in_triclinic_unitcell().  While computing the index of the
correct grid cell, it is relatively easy to produce also the coordinates
that lay within that cell instead of using a separate call.  This
provides two benefits:
 - It avoids rare rounding problems if put_atoms_in_triclinic_unitcell()
   would put the atom right at the edge of the box, but the mapping code
   would consider it outside the box, causing out-of-range grid cell
   index to be generated.
 - It allows to customize the grid mapping more freely (e.g., to create
   grids that are not periodic).

Change-Id: Ib7602fa49a1b8f7882a63843322786b3e51e8e32
src/gromacs/selection/nbsearch.cpp