From: Berk Hess <hess@kth.se>
Date: Thu, 10 Sep 2020 11:37:55 +0000 (+0200)
Subject: Add angles to ListedForces selections
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=1621528d15728b59397cf0b65cc7ebae2fbe1f81;p=alexxy%2Fgromacs.git

Add angles to ListedForces selections
---

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<int>(ListedForces::InteractionGroup::Pairs));
     const bool selectDihedrals =
             interactionSelection.test(static_cast<int>(ListedForces::InteractionGroup::Dihedrals));
+    const bool selectAngles =
+            interactionSelection.test(static_cast<int>(ListedForces::InteractionGroup::Angles));
     const bool selectRest =
             interactionSelection.test(static_cast<int>(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
     };