Convert Ewald correction tables to C++
authorBerk Hess <hess@kth.se>
Fri, 26 Jul 2019 06:52:09 +0000 (08:52 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Sun, 28 Jul 2019 16:52:23 +0000 (18:52 +0200)
commita8f2562129c93ea7a3738cd3800e3614daff5dfc
tree71f97d71a9c6bac8b7cba538daae00d771fc7651
parent24aaa1d15f96f5f315ba82e727f50b036fe7cfe8
Convert Ewald correction tables to C++

This change introduces a separate struct for the non-bonded
Ewald correction tables that uses std::vector instead of
manual memory management.
Although there are new (unused) table classes, the reorganization
is needed now to convert interaction_const_t to proper C++.

This change is only refactoring.

Change-Id: I9dbdcd401c8a3d9674775a25117663cbe86ecfb3
12 files changed:
src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp
src/gromacs/mdlib/forcerec.cpp
src/gromacs/mdtypes/interaction_const.h
src/gromacs/nbnxm/cuda/nbnxm_cuda_data_mgmt.cu
src/gromacs/nbnxm/kernels_reference/kernel_gpu_ref.cpp
src/gromacs/nbnxm/kernels_reference/kernel_ref_inner.h
src/gromacs/nbnxm/kernels_reference/kernel_ref_outer.h
src/gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h
src/gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h
src/gromacs/nbnxm/opencl/nbnxm_ocl_data_mgmt.cpp
src/gromacs/tables/forcetable.cpp
src/gromacs/tables/forcetable.h