Enable output of average pull force and positions.
authorMagnus Lundborg <lundborg.magnus@gmail.com>
Thu, 17 Nov 2016 15:48:57 +0000 (16:48 +0100)
committerMark Abraham <mark.j.abraham@gmail.com>
Mon, 15 Oct 2018 08:32:46 +0000 (10:32 +0200)
commite2e75fc35947f530cb0c58c914bc0e9fa1994318
treecfd29228dfdd1acf3504eb630e14b12f8ec56608
parent36818c3522b12bde4a5043331c5ca3b40ad1ebf0
Enable output of average pull force and positions.

Write pull data to checkpoints to keep a proper average.
Add option whether to write instantaneous or average pull
coordinates and forces, respectively.

Fixes #2626

Change-Id: Id0268e00486028f497463dc13ae8d65a6c5df325
16 files changed:
docs/release-notes/features.rst
docs/user-guide/mdp-options.rst
src/gromacs/fileio/checkpoint.cpp
src/gromacs/fileio/tpxio.cpp
src/gromacs/gmxpreprocess/readpull.cpp
src/gromacs/mdrun/md.cpp
src/gromacs/mdrun/runner.cpp
src/gromacs/mdtypes/inputrec.cpp
src/gromacs/mdtypes/observableshistory.cpp
src/gromacs/mdtypes/observableshistory.h
src/gromacs/mdtypes/pull-params.h
src/gromacs/mdtypes/pullhistory.h [new file with mode: 0644]
src/gromacs/pulling/output.cpp
src/gromacs/pulling/output.h
src/gromacs/pulling/pull.cpp
src/gromacs/pulling/pull_internal.h