Precalculate pbc shift for analysis nbsearch
authorTeemu Murtola <teemu.murtola@gmail.com>
Sat, 23 Aug 2014 03:48:55 +0000 (06:48 +0300)
committerRoland Schulz <roland@rschulz.eu>
Sun, 24 Aug 2014 04:56:04 +0000 (06:56 +0200)
commitee7638d8e6a8d5e35a8264d120e3434afa8405b8
tree49cc6eb2c6e0803e2efcf1784d2933b5a30581b2
parentb3e2e828fbd7490662f2734834848d33e7fd6c46
Precalculate pbc shift for analysis nbsearch

Instead of using pbc_dx_aiuc(), precalculate the PBC shift between grid
cells outside the inner loop when doing grid searching for analysis
neighborhood searching.  In addition to improving the performance, this
encapsulates another piece of code that needs to be changed to implement
more generic grids.

Change-Id: Ifbbe54596f820b01572fe7bb97a5354556a4981d
src/gromacs/selection/nbsearch.cpp
src/gromacs/selection/tests/nbsearch.cpp