Add reading and writing to AWH module
commit2fef82fa284a682b9666d628fa8135c3ddb3212d
authorViveca Lindahl <vivecalindahl@gmail.com>
Mon, 28 Mar 2016 12:31:42 +0000 (28 14:31 +0200)
committerErik Lindahl <erik.lindahl@gmail.com>
Mon, 20 Nov 2017 13:04:59 +0000 (20 14:04 +0100)
tree04981644906bc0d57817970123ebed21947a43e9
parent82e5d9d99cb09f0e9bce2885c19d84848d9194cb
Add reading and writing to AWH module

This change adds IO to the AWH module. AWH writes coordinate
free energies and distributions to an energy file block. The
reading is handled by a new tool gmx awh.

Change-Id: Ie30991bca376c2a648371db771fc5dfd8fca3715
24 files changed:
docs/user-guide/mdp-options.rst
src/gromacs/awh/awh.cpp
src/gromacs/awh/awh.h
src/gromacs/awh/bias.cpp
src/gromacs/awh/bias.h
src/gromacs/awh/biasparams.cpp
src/gromacs/awh/biasparams.h
src/gromacs/awh/biasstate.cpp
src/gromacs/awh/biasstate.h
src/gromacs/awh/biaswriter.cpp [new file with mode: 0644]
src/gromacs/awh/biaswriter.h [new file with mode: 0644]
src/gromacs/awh/histogramsize.h
src/gromacs/awh/read-params.cpp
src/gromacs/fileio/enxio.cpp
src/gromacs/fileio/enxio.h
src/gromacs/fileio/xvgr.cpp
src/gromacs/fileio/xvgr.h
src/gromacs/gmxana/gmx_ana.h
src/gromacs/gmxana/gmx_awh.cpp [new file with mode: 0644]
src/gromacs/mdlib/mdebin.cpp
src/gromacs/mdlib/mdebin.h
src/gromacs/mdlib/minimize.cpp
src/programs/legacymodules.cpp
src/programs/mdrun/md.cpp