Add support for transformation pull coordinates
authorPaul Bauer <paul.bauer.q@gmail.com>
Fri, 3 Sep 2021 11:16:31 +0000 (11:16 +0000)
committerBerk Hess <hess@kth.se>
Fri, 3 Sep 2021 11:16:31 +0000 (11:16 +0000)
commit7fc99ab9884f771cea80072bae4f2aa70602e5c0
tree2a7cf58a5a99e3ad2d535bdb0bbbe4fe8f6b4de0
parent9ea3f652091032ade506dd0000df1c4e15e9a25c
Add support for transformation pull coordinates
16 files changed:
docs/user-guide/mdp-options.rst
src/gromacs/fileio/tpxio.cpp
src/gromacs/gmxpreprocess/readir.cpp
src/gromacs/gmxpreprocess/readpull.cpp
src/gromacs/mdtypes/inputrec.cpp
src/gromacs/mdtypes/md_enums.cpp
src/gromacs/mdtypes/md_enums.h
src/gromacs/mdtypes/pull_params.h
src/gromacs/pulling/pull.cpp
src/gromacs/pulling/pull_internal.h
src/gromacs/pulling/pullcoordexpressionparser.cpp [new file with mode: 0644]
src/gromacs/pulling/pullcoordexpressionparser.h [new file with mode: 0644]
src/gromacs/pulling/tests/pull.cpp
src/gromacs/pulling/transformationcoordinate.cpp [new file with mode: 0644]
src/gromacs/pulling/transformationcoordinate.h [new file with mode: 0644]
src/testutils/TestMacros.cmake