Replace filename-based initialization functions.
authorM. Eric Irrgang <mei2n@virginia.edu>
Mon, 7 Sep 2020 16:13:31 +0000 (16:13 +0000)
committerM. Eric Irrgang <mei2n@virginia.edu>
Mon, 7 Sep 2020 16:13:31 +0000 (16:13 +0000)
commit0bda8a13c06cf5a55d6f1b7b622a5c5e59465d2b
tree504cff46eecc49519d87d85889a104435c88169b
parenta9ea8fb0eb71c733631d6c84391f2461ea72764e
Replace filename-based initialization functions.

Decouple Mdrunner from the details of `-s` and `-cpi`
filename arguments when establishing initial simulation state.

Declare gmx::SimulationInput and the library utilities needed to
replace direct reference to TPR and CPT files in Mdrunner.
Use SimulationInput and accompanying utilities to remove read_tpx_state
and load_checkpoint from Mdrunner.

Allows TPR and checkpoint file handling to be considered separately
from Mdrunner initialization in future development.

Refs #3374
src/gromacs/mdrun/CMakeLists.txt
src/gromacs/mdrun/runner.cpp
src/gromacs/mdrun/simulationinput.cpp [new file with mode: 0644]
src/gromacs/mdrun/simulationinput.h [new file with mode: 0644]
src/gromacs/mdrun/simulationinput_impl.h [new file with mode: 0644]
src/gromacs/mdrun/simulationinpututility.cpp [new file with mode: 0644]
src/gromacs/mdrun/simulationinpututility.h [new file with mode: 0644]