Expand signatures for nblib listed forces calculator

[alexxy/gromacs.git] / api / nblib / listed_forces / tests / calculator.cpp

diff --git a/api/nblib/listed_forces/tests/calculator.cpp b/api/nblib/listed_forces/tests/calculator.cpp
index 4a56cca2731b5da01b69fc110e82d5d45ab979d3..1c7bff1b4e4b07ae9510665b0b983d35f7da3de0 100644 (file)
--- a/api/nblib/listed_forces/tests/calculator.cpp
+++ b/api/nblib/listed_forces/tests/calculator.cpp
@@ -104,7 +104,7 @@ protected:
         // one bond between atoms 0-1 with bond1 parameters and another between atoms 1-2 with bond2 parameters
         std::vector<InteractionIndex<HarmonicBondType>> bondIndices{ { 0, 1, 0 }, { 1, 2, 1 } };
 
-        HarmonicAngle                                angle(Degrees(108.53), 397.5);
+        HarmonicAngle                                angle(397.5, Degrees(108.53));
         std::vector<HarmonicAngle>                   angles{ angle };
         std::vector<InteractionIndex<HarmonicAngle>> angleIndices{ { 0, 1, 2, 0 } };
 
@@ -206,7 +206,6 @@ protected:
         interactions = data.interactions;
         box          = data.box;
         refForces    = data.forces;
-        // pbc.reset(new PbcHolder(*box));
 
         refEnergies = reduceListedForces(interactions, x, &refForces, NoPbc{});
     }
@@ -224,7 +223,6 @@ protected:
     std::vector<gmx::RVec> x;
     ListedInteractionData  interactions;
     std::shared_ptr<Box>   box;
-    // std::shared_ptr<PbcHolder> pbc;
 
 private:
     std::vector<gmx::RVec>            refForces;