From 1621528d15728b59397cf0b65cc7ebae2fbe1f81 Mon Sep 17 00:00:00 2001 From: Berk Hess Date: Thu, 10 Sep 2020 13:37:55 +0200 Subject: [PATCH] Add angles to ListedForces selections --- src/gromacs/listed_forces/listed_forces.cpp | 6 ++++++ src/gromacs/listed_forces/listed_forces.h | 1 + 2 files changed, 7 insertions(+) diff --git a/src/gromacs/listed_forces/listed_forces.cpp b/src/gromacs/listed_forces/listed_forces.cpp index e6b34c04b4..d68b21b93f 100644 --- a/src/gromacs/listed_forces/listed_forces.cpp +++ b/src/gromacs/listed_forces/listed_forces.cpp @@ -105,6 +105,8 @@ static void selectInteractions(InteractionDefinitions* idef, interactionSelection.test(static_cast(ListedForces::InteractionGroup::Pairs)); const bool selectDihedrals = interactionSelection.test(static_cast(ListedForces::InteractionGroup::Dihedrals)); + const bool selectAngles = + interactionSelection.test(static_cast(ListedForces::InteractionGroup::Angles)); const bool selectRest = interactionSelection.test(static_cast(ListedForces::InteractionGroup::Rest)); @@ -122,6 +124,10 @@ static void selectInteractions(InteractionDefinitions* idef, { assign = selectDihedrals; } + else if (ifunc.flags & IF_ATYPE) + { + assign = selectAngles; + } else { assign = selectRest; diff --git a/src/gromacs/listed_forces/listed_forces.h b/src/gromacs/listed_forces/listed_forces.h index c1901aa42a..c044baf117 100644 --- a/src/gromacs/listed_forces/listed_forces.h +++ b/src/gromacs/listed_forces/listed_forces.h @@ -136,6 +136,7 @@ public: { Pairs, //!< Pair interactions Dihedrals, //!< Dihedrals, including cmap + Angles, //!< Angles Rest, //!< All listed interactions that are not any of the above Count //!< The number of items above }; -- 2.22.0