Remove the dependence on Constraints object on t_mdatoms
authorArtem Zhmurov <zhmurov@gmail.com>
Tue, 26 May 2020 06:37:02 +0000 (06:37 +0000)
committerPaul Bauer <paul.bauer.q@gmail.com>
Tue, 26 May 2020 06:37:02 +0000 (06:37 +0000)
commit93186e840a2b34b9c146a537811cfc658f348bbb
tree7b6b75b2c0fb76a0165b39e42e3f7537a22a4f01
parentfbba182ce84766a0efe1d5cb868f665a362e4799
Remove the dependence on Constraints object on t_mdatoms

This removes t_mdatoms structure from all function signatures in
Constraints object. Only those data neede for Constraints is
now passed upon setup and stored locally.
src/gromacs/domdec/mdsetup.cpp
src/gromacs/mdlib/constr.cpp
src/gromacs/mdlib/constr.h
src/gromacs/mdlib/tests/energyoutput.cpp
src/gromacs/mdrun/md.cpp
src/gromacs/mdrun/runner.cpp
src/gromacs/modularsimulator/constraintelement.cpp
src/gromacs/modularsimulator/statepropagatordata.cpp
src/gromacs/modularsimulator/statepropagatordata.h