Use WholeMoleculeTransform for orires and epsilon-surface
authorBerk Hess <hess@kth.se>
Thu, 5 Mar 2020 11:47:59 +0000 (12:47 +0100)
committerBerk Hess <hess@kth.se>
Wed, 18 Mar 2020 22:04:44 +0000 (23:04 +0100)
commit2548c9e0ce93d295e10d953f10763f7700ea7d17
treee15f6a44fa3951c152d09466efee1e3c42dac16b
parenta7dc278e0d7e99af7e78f75511f1ab56765d10f2
Use WholeMoleculeTransform for orires and epsilon-surface

Remove direct use of the graph from the orientation restraint
and Ewald epsilon-surface term code by passing in whole molecules
created by the WholeMolecules class.
Since this was the only remaining use of graph in do_force(),
it can now be removed.

Also enabled the epsilon-surface mdrun-test.

Fixes #3441

Change-Id: Idfec6508c6dfd9e1a656cf23613ede3793794901
13 files changed:
src/gromacs/listed_forces/listed_forces.cpp
src/gromacs/listed_forces/listed_forces.h
src/gromacs/listed_forces/orires.cpp
src/gromacs/listed_forces/orires.h
src/gromacs/mdlib/calcmu.cpp
src/gromacs/mdlib/calcmu.h
src/gromacs/mdlib/force.cpp
src/gromacs/mdlib/force.h
src/gromacs/mdlib/forcerec.cpp
src/gromacs/mdlib/sim_util.cpp
src/gromacs/modularsimulator/modularsimulator.cpp
src/programs/mdrun/tests/ewaldsurfaceterm.cpp
src/programs/mdrun/tests/refdata/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.xml [new file with mode: 0644]