From 0cf283bc63573757d32295c09fd76fe2f316f21b Mon Sep 17 00:00:00 2001 From: ejjordan Date: Tue, 28 Apr 2020 15:55:28 +0200 Subject: [PATCH] Address review comments --- src/gromacs/listed_forces/listed_forces.cpp | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/src/gromacs/listed_forces/listed_forces.cpp b/src/gromacs/listed_forces/listed_forces.cpp index ca6e78b553..10738a759c 100644 --- a/src/gromacs/listed_forces/listed_forces.cpp +++ b/src/gromacs/listed_forces/listed_forces.cpp @@ -480,7 +480,7 @@ void calc_listed(struct gmx_wallcycle* wcycle, const rvec x[], gmx::ForceOutputs* forceOutputs, const t_forcerec* fr, - const struct t_pbc* pbc, + const t_pbc* pbc, gmx_enerdata_t* enerd, t_nrnb* nrnb, const real* lambda, @@ -499,8 +499,9 @@ void calc_listed(struct gmx_wallcycle* wcycle, /* The dummy array is to have a place to store the dhdl at other values of lambda, which will be thrown away in the end */ real dvdl[efptNR] = { 0 }; - calcBondedForces(idef, x, fr, pbc, as_rvec_array(forceWithShiftForces.shiftForces().data()), - enerd, nrnb, lambda, dvdl, md, fcd, stepWork, global_atom_index); + calcBondedForces(idef, x, fr, fr->bMolPBC ? pbc : nullptr, + as_rvec_array(forceWithShiftForces.shiftForces().data()), enerd, nrnb, + lambda, dvdl, md, fcd, stepWork, global_atom_index); wallcycle_sub_stop(wcycle, ewcsLISTED); wallcycle_sub_start(wcycle, ewcsLISTED_BUF_OPS); @@ -662,8 +663,8 @@ void do_force_listed(struct gmx_wallcycle* wcycle, wallcycle_sub_stop(wcycle, ewcsRESTRAINTS); } - calc_listed(wcycle, idef, x, forceOutputs, fr, fr->bMolPBC ? pbc : nullptr, enerd, nrnb, lambda, - md, fcd, global_atom_index, stepWork); + calc_listed(wcycle, idef, x, forceOutputs, fr, pbc, enerd, nrnb, lambda, md, fcd, + global_atom_index, stepWork); /* Check if we have to determine energy differences * at foreign lambda's. -- 2.11.4.GIT