From f34fd9618514b71598cebe2074eaa5fb93fea261 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Mon, 9 Jan 2023 00:24:14 -0600 Subject: [PATCH] Fixed typos in compute efield/atom and bug with set charge for atom_style dieletric --- src/DIELECTRIC/compute_efield_atom.cpp | 6 +++--- src/set.cpp | 7 +++++-- 2 files changed, 8 insertions(+), 5 deletions(-) diff --git a/src/DIELECTRIC/compute_efield_atom.cpp b/src/DIELECTRIC/compute_efield_atom.cpp index 19601ab11c..5e847a2a28 100644 --- a/src/DIELECTRIC/compute_efield_atom.cpp +++ b/src/DIELECTRIC/compute_efield_atom.cpp @@ -93,15 +93,15 @@ void ComputeEfieldAtom::setup() if (strcmp(force->pair_style, "lj/cut/coul/long/dielectric") == 0) efield_pair = (dynamic_cast(force->pair))->efield; else if (strcmp(force->pair_style, "lj/cut/coul/long/dielectric/omp") == 0) - efield_pair = (dynamic_cast(force->pair))->efield; + efield_pair = (dynamic_cast(force->pair))->efield; else if (strcmp(force->pair_style, "lj/cut/coul/msm/dielectric") == 0) efield_pair = (dynamic_cast(force->pair))->efield; else if (strcmp(force->pair_style, "lj/cut/coul/cut/dielectric") == 0) efield_pair = (dynamic_cast(force->pair))->efield; else if (strcmp(force->pair_style, "lj/cut/coul/cut/dielectric/omp") == 0) - efield_pair = (dynamic_cast(force->pair))->efield; + efield_pair = (dynamic_cast(force->pair))->efield; else if (strcmp(force->pair_style, "lj/cut/coul/debye/dielectric") == 0) - efield_pair = (dynamic_cast(force->pair))->efield; + efield_pair = (dynamic_cast(force->pair))->efield; else if (strcmp(force->pair_style, "lj/cut/coul/debye/dielectric/omp") == 0) efield_pair = (dynamic_cast(force->pair))->efield; else if (strcmp(force->pair_style, "coul/long/dielectric") == 0) diff --git a/src/set.cpp b/src/set.cpp index 65c215badf..3d2bf0ed1a 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -855,8 +855,11 @@ void Set::set(int keyword) else if (keyword == VX) atom->v[i][0] = dvalue; else if (keyword == VY) atom->v[i][1] = dvalue; else if (keyword == VZ) atom->v[i][2] = dvalue; - else if (keyword == CHARGE) atom->q[i] = dvalue; - else if (keyword == MASS) { + else if (keyword == CHARGE) { + atom->q[i] = dvalue; + // ensure that scaled charges are consistent the new charge value + if (atom->epsilon) atom->q_scaled[i] = dvalue / atom->epsilon[i]; + } else if (keyword == MASS) { if (dvalue <= 0.0) error->one(FLERR,"Invalid mass in set command"); atom->rmass[i] = dvalue; }