Prepare legacy checkpoint for modular simulator checkpointing
authorPascal Merz <pascal.merz@me.com>
Sun, 6 Sep 2020 18:15:55 +0000 (18:15 +0000)
committerPaul Bauer <paul.bauer.q@gmail.com>
Sun, 6 Sep 2020 18:15:55 +0000 (18:15 +0000)
commit8abc59d8b9c4d75f8fd39273f6788e9a7d5b08e6
tree816258b56d862bef1af9cc1f39501e608bf84839
parent60041cbb35d816c421c0c354e56ab3cf87df6182
Prepare legacy checkpoint for modular simulator checkpointing

* Extend legacy checkpointing functionality to accept a CheckpointDataHolder
  for reading and writing
* Bump checkpoint version to reflect above change
* Turn off some checkpoint sanity checks when using modular simulator
* Pass CheckpointDataHolder object into checkpoint reading in runner, and
  move this object in SimulatorBuilder and then ModularSimulator for element
  setup

Refs #3517
Refs #3422
Refs #3419
14 files changed:
src/gromacs/fileio/checkpoint.cpp
src/gromacs/fileio/checkpoint.h
src/gromacs/mdlib/mdoutf.cpp
src/gromacs/mdlib/mdoutf.h
src/gromacs/mdlib/trajectory_writing.cpp
src/gromacs/mdrun/minimize.cpp
src/gromacs/mdrun/runner.cpp
src/gromacs/mdrun/simulatorbuilder.cpp
src/gromacs/mdrun/simulatorbuilder.h
src/gromacs/modularsimulator/checkpointhelper.cpp
src/gromacs/modularsimulator/modularsimulator.cpp
src/gromacs/modularsimulator/modularsimulator.h
src/gromacs/modularsimulator/statepropagatordata.cpp
src/gromacs/modularsimulator/statepropagatordata.h