Set temperature scaling groups upon construction of integrator
authorArtem Zhmurov <zhmurov@gmail.com>
Sat, 20 Feb 2021 22:48:03 +0000 (22:48 +0000)
committerPascal Merz <pascal.merz@me.com>
Sat, 20 Feb 2021 22:48:03 +0000 (22:48 +0000)
commita5d4bf712ef319814efd90ccd50c492f0b9c07fc
tree473fd89e4f413323f5fdeeb8124f3459091b4175
parentf4078e67f505a029a759e67e7a2483f93b0e7464
Set temperature scaling groups upon construction of integrator

The temperature scaling parameters do not change, so can be
set upon construction of the integrator object.

Closes #3794
src/gromacs/mdlib/leapfrog_gpu.cu
src/gromacs/mdlib/leapfrog_gpu.h
src/gromacs/mdlib/leapfrog_gpu_sycl.cpp
src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp
src/gromacs/mdlib/update_constrain_gpu.h
src/gromacs/mdlib/update_constrain_gpu_impl.cpp
src/gromacs/mdlib/update_constrain_gpu_impl.cu
src/gromacs/mdlib/update_constrain_gpu_impl.h
src/gromacs/mdrun/md.cpp