Move the PME Ewald coefficients to the PME structure
commit76a1e8ef7108a077cf2b872bec03fe485452dc10
authorAleksei Iupinov <a.yupinov@gmail.com>
Tue, 13 Sep 2016 12:50:11 +0000 (13 14:50 +0200)
committerDavid van der Spoel <davidvanderspoel@gmail.com>
Thu, 15 Sep 2016 11:09:32 +0000 (15 13:09 +0200)
treea5b97960e4ae2068edcd94b96d84538442ef5890
parent7cda20aae8a680724732b2a655eb2ebecdae8073
Move the PME Ewald coefficients to the PME structure

Ewald coefficients no longer get passed every step to gmx_pme_do().
Instead, they are passed to gmx_pme_(re)init,
as they only change together with the grid size, not every MD step.

Change-Id: Iea75063cf060317e3f0fcfd147431520b6c83a90
src/gromacs/ewald/pme-internal.h
src/gromacs/ewald/pme-load-balancing.cpp
src/gromacs/ewald/pme-only.cpp
src/gromacs/ewald/pme-solve.cpp
src/gromacs/ewald/pme-solve.h
src/gromacs/ewald/pme.cpp
src/gromacs/ewald/pme.h
src/gromacs/mdlib/force.cpp
src/programs/mdrun/runner.cpp