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 4d94a33c2d33d655320c9a04f1c2a4b23bdd4c65..1c7bff1b4e4b07ae9510665b0b983d35f7da3de0 100644 (file)
--- a/api/nblib/listed_forces/tests/calculator.cpp
+++ b/api/nblib/listed_forces/tests/calculator.cpp
@@ -104,22 +104,22 @@ 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 } };
 
-        HarmonicAngleType                                angle(Degrees(108.53), 397.5);
-        std::vector<HarmonicAngleType>                   angles{ angle };
-        std::vector<InteractionIndex<HarmonicAngleType>> angleIndices{ { 0, 1, 2, 0 } };
+        HarmonicAngle                                angle(397.5, Degrees(108.53));
+        std::vector<HarmonicAngle>                   angles{ angle };
+        std::vector<InteractionIndex<HarmonicAngle>> angleIndices{ { 0, 1, 2, 0 } };
 
         pickType<HarmonicBondType>(interactions).indices    = bondIndices;
         pickType<HarmonicBondType>(interactions).parameters = bonds;
 
-        pickType<HarmonicAngleType>(interactions).indices    = angleIndices;
-        pickType<HarmonicAngleType>(interactions).parameters = angles;
+        pickType<HarmonicAngle>(interactions).indices    = angleIndices;
+        pickType<HarmonicAngle>(interactions).parameters = angles;
 
         // initial position for the methanol atoms from the spc-water example
         x = std::vector<gmx::RVec>{ { 1.97, 1.46, 1.209 }, { 1.978, 1.415, 1.082 }, { 1.905, 1.46, 1.03 } };
         forces = std::vector<gmx::RVec>(3, gmx::RVec{ 0, 0, 0 });
 
         box.reset(new Box(3, 3, 3));
-        pbc.reset(new PbcHolder(*box));
+        pbc.reset(new PbcHolder(PbcType::Xyz, *box));
     }
 
     std::vector<gmx::RVec> x;
@@ -133,8 +133,9 @@ protected:
 
 TEST_F(ListedExampleData, ComputeHarmonicBondForces)
 {
-    auto indices = pickType<HarmonicBondType>(interactions).indices;
-    auto bonds   = pickType<HarmonicBondType>(interactions).parameters;
+    gmx::ArrayRef<const InteractionIndex<HarmonicBondType>> indices =
+            pickType<HarmonicBondType>(interactions).indices;
+    gmx::ArrayRef<const HarmonicBondType> bonds = pickType<HarmonicBondType>(interactions).parameters;
     computeForces(indices, bonds, x, &forces, *pbc);
 
     RefDataChecker vector3DTest(1e-3);
@@ -143,9 +144,10 @@ TEST_F(ListedExampleData, ComputeHarmonicBondForces)
 
 TEST_F(ListedExampleData, ComputeHarmonicBondEnergies)
 {
-    auto indices = pickType<HarmonicBondType>(interactions).indices;
-    auto bonds   = pickType<HarmonicBondType>(interactions).parameters;
-    real energy  = computeForces(indices, bonds, x, &forces, *pbc);
+    gmx::ArrayRef<const InteractionIndex<HarmonicBondType>> indices =
+            pickType<HarmonicBondType>(interactions).indices;
+    gmx::ArrayRef<const HarmonicBondType> bonds = pickType<HarmonicBondType>(interactions).parameters;
+    real                                  energy = computeForces(indices, bonds, x, &forces, *pbc);
 
     RefDataChecker vector3DTest(1e-4);
     vector3DTest.testReal(energy, "Bond energy");
@@ -153,8 +155,9 @@ TEST_F(ListedExampleData, ComputeHarmonicBondEnergies)
 
 TEST_F(ListedExampleData, ComputeHarmonicAngleForces)
 {
-    auto indices = pickType<HarmonicAngleType>(interactions).indices;
-    auto angles  = pickType<HarmonicAngleType>(interactions).parameters;
+    gmx::ArrayRef<const InteractionIndex<HarmonicAngle>> indices =
+            pickType<HarmonicAngle>(interactions).indices;
+    gmx::ArrayRef<const HarmonicAngle> angles = pickType<HarmonicAngle>(interactions).parameters;
     computeForces(indices, angles, x, &forces, *pbc);
 
     RefDataChecker vector3DTest(1e-4);
@@ -203,7 +206,6 @@ protected:
         interactions = data.interactions;
         box          = data.box;
         refForces    = data.forces;
-        // pbc.reset(new PbcHolder(*box));
 
         refEnergies = reduceListedForces(interactions, x, &refForces, NoPbc{});
     }
@@ -221,7 +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;