Clean up non-PME part of ewald module
authorMark Abraham <mark.j.abraham@gmail.com>
Sun, 12 Oct 2014 16:35:16 +0000 (18:35 +0200)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Fri, 5 Dec 2014 20:19:30 +0000 (21:19 +0100)
commitcd16ffbb6d8cc1905e2ed3bde8e47fcff430580c
treec1c391b69dbfc19067004225f3be7c453db7ad76
parent951c3877d5499f5243f93be32c9b384371d3f225
Clean up non-PME part of ewald module

ewald/ewald and ewald/ewald-util code had several different kinds of
stuff in it. Separated code that does Ewald long-range and
Ewald-family charge correction from the code specific to the group
scheme.

Moved general-purpose routines that are used in a few other places to
calculate Ewald splitting parameters to the math module.

Minimized header dependencies.

Removed unused things: FLBS FLBSZ

Removed use of typedef for existing opaque struct ewald_tab, per
policy in #1490. Renamed to gmx_ewald_tab_t.

Change-Id: I1394bbd02aa92e6581d011e52c5bee12406a0144
13 files changed:
src/gromacs/ewald/ewald.c
src/gromacs/ewald/ewald.h [new file with mode: 0644]
src/gromacs/ewald/long-range-correction.c [moved from src/gromacs/ewald/ewald-util.c with 90% similarity]
src/gromacs/ewald/long-range-correction.h [moved from src/gromacs/ewald/ewald-util.h with 67% similarity]
src/gromacs/gmxana/gmx_pme_error.cpp
src/gromacs/gmxpreprocess/calc_verletbuf.c
src/gromacs/legacyheaders/types/forcerec.h
src/gromacs/math/CMakeLists.txt
src/gromacs/math/calculate-ewald-splitting-coefficient.cpp [new file with mode: 0644]
src/gromacs/math/calculate-ewald-splitting-coefficient.h [new file with mode: 0644]
src/gromacs/mdlib/force.cpp
src/gromacs/mdlib/forcerec.cpp
src/programs/mdrun/runner.cpp