Remove dependence of constraints on t_mdatoms
commit62d9e131f2ec3237cdf0a34c0301309eb9a186ed
authorArtem Zhmurov <zhmurov@gmail.com>
Fri, 22 May 2020 16:49:54 +0000 (22 16:49 +0000)
committerArtem Zhmurov <zhmurov@gmail.com>
Fri, 22 May 2020 16:49:54 +0000 (22 16:49 +0000)
treec40f7174c9471873f4c6862e4f4425aec8e23808
parent10c31b140c8791266c7c0940265686ca93864ec4
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
src/gromacs/mdlib/constr.cpp
src/gromacs/mdlib/settle.cpp
src/gromacs/mdlib/settle.h
src/gromacs/mdlib/settle_gpu.cu
src/gromacs/mdlib/settle_gpu.cuh
src/gromacs/mdlib/tests/settletestdata.cpp
src/gromacs/mdlib/tests/settletestdata.h
src/gromacs/mdlib/tests/settletestrunners.cpp
src/gromacs/mdlib/tests/settletestrunners.cu
src/gromacs/mdlib/update_constrain_gpu_impl.cu