Remove dependence of constraints on t_mdatoms
authorArtem Zhmurov <zhmurov@gmail.com>
Fri, 22 May 2020 07:40:50 +0000 (07:40 +0000)
committerMark Abraham <mark.j.abraham@gmail.com>
Fri, 22 May 2020 07:40:50 +0000 (07:40 +0000)
commit10c31b140c8791266c7c0940265686ca93864ec4
tree3538cf9a479f2e7d3db807499435d814beab3da3
parented6f6d9a4a001ebcb8f328a1775bd81cb173f37e
Remove dependence of constraints on t_mdatoms

This changes the signatures of the constrants set/compute functions
by removing the t_mdatoms from the set of arguments and replacing
it with the parts that are actually used.

Refs. #3535
12 files changed:
src/gromacs/mdlib/constr.cpp
src/gromacs/mdlib/lincs.cpp
src/gromacs/mdlib/lincs.h
src/gromacs/mdlib/lincs_gpu.cu
src/gromacs/mdlib/lincs_gpu.cuh
src/gromacs/mdlib/shake.cpp
src/gromacs/mdlib/shake.h
src/gromacs/mdlib/tests/constrtestdata.cpp
src/gromacs/mdlib/tests/constrtestdata.h
src/gromacs/mdlib/tests/constrtestrunners.cpp
src/gromacs/mdlib/tests/constrtestrunners.cu
src/gromacs/mdlib/update_constrain_gpu_impl.cu