Change signature of the setPbc(...) method in update-constraints
authorArtem Zhmurov <zhmurov@gmail.com>
Tue, 19 Nov 2019 15:48:35 +0000 (16:48 +0100)
committerArtem Zhmurov <zhmurov@gmail.com>
Thu, 9 Jan 2020 22:41:19 +0000 (23:41 +0100)
commit4d2a71aceb1f1ce89c0a0d3b421c5ccb84d3ee49
treeefcd0d657fc843aeae940873cfe13f69ba2a1772
parent97c751f1945702316b6342f4054da20dd5239872
Change signature of the setPbc(...) method in update-constraints

The PBC description is stored in update-constrain module in the
PBCAiuc format, which only requires type of the PBC and the box
matrix for setup. Hence, constructing the t_pbc structure is
additional unnessesary step in the PBC reinitialization.

Change-Id: I9dff337fa18f22d9164168de37ba8fb8630ba713
src/gromacs/mdlib/update_constrain_cuda.h
src/gromacs/mdlib/update_constrain_cuda_impl.cpp
src/gromacs/mdlib/update_constrain_cuda_impl.cu
src/gromacs/mdlib/update_constrain_cuda_impl.h
src/gromacs/mdrun/md.cpp