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Clean up box vector constants in do_force
author
Szilárd Páll
<pall.szilard@gmail.com>
Wed, 17 Feb 2021 18:17:13 +0000
(19:17 +0100)
committer
Artem Zhmurov
<zhmurov@gmail.com>
Thu, 18 Feb 2021 10:53:54 +0000
(10:53 +0000)
src/gromacs/mdlib/sim_util.cpp
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diff --git
a/src/gromacs/mdlib/sim_util.cpp
b/src/gromacs/mdlib/sim_util.cpp
index c48caa83ed4705e0e26509272049b4dac7427d85..b6b21dad6b138ae46f8bb98520da2ecb9aa08592 100644
(file)
--- a/
src/gromacs/mdlib/sim_util.cpp
+++ b/
src/gromacs/mdlib/sim_util.cpp
@@
-1358,27
+1358,17
@@
void do_force(FILE* fplog,
fr->wholeMoleculeTransform->updateForAtomPbcJumps(x.unpaddedArrayRef(), box);
}
fr->wholeMoleculeTransform->updateForAtomPbcJumps(x.unpaddedArrayRef(), box);
}
- // TODO
- // - vzero is constant, do we need to pass it?
- // - box_diag should be passed directly to nbnxn_put_on_grid
- //
- rvec vzero;
- clear_rvec(vzero);
-
- rvec box_diag;
- box_diag[XX] = box[XX][XX];
- box_diag[YY] = box[YY][YY];
- box_diag[ZZ] = box[ZZ][ZZ];
-
wallcycle_start(wcycle, ewcNS);
if (!DOMAINDECOMP(cr))
{
wallcycle_start(wcycle, ewcNS);
if (!DOMAINDECOMP(cr))
{
+ const rvec vzero = { 0.0_real, 0.0_real, 0.0_real };
+ const rvec boxDiagonal = { box[XX][XX], box[YY][YY], box[ZZ][ZZ] };
wallcycle_sub_start(wcycle, ewcsNBS_GRID_LOCAL);
nbnxn_put_on_grid(nbv,
box,
0,
vzero,
wallcycle_sub_start(wcycle, ewcsNBS_GRID_LOCAL);
nbnxn_put_on_grid(nbv,
box,
0,
vzero,
- box
_diag
,
+ box
Diagonal
,
nullptr,
{ 0, mdatoms->homenr },
-1,
nullptr,
{ 0, mdatoms->homenr },
-1,