Expand signatures for nblib listed forces calculator

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

diff --git a/api/nblib/listed_forces/tests/helpers.cpp b/api/nblib/listed_forces/tests/helpers.cpp
index 87f16ff9f04e1848067021646d36dc8263e53e42..e705c16978226d76f8e357b10ce109fb9ee31287 100644 (file)
--- a/api/nblib/listed_forces/tests/helpers.cpp
+++ b/api/nblib/listed_forces/tests/helpers.cpp
@@ -62,8 +62,8 @@ TEST(NBlibTest, CanSplitListedWork)
 {
     ListedInteractionData interactions;
 
-    HarmonicAngleType angle(Degrees(1), 1);
-    HarmonicBondType  bond(1, 1);
+    HarmonicAngle    angle(1, Degrees(1));
+    HarmonicBondType bond(1, 1);
 
     int largestIndex = 20;
     int nSplits      = 3; // split ranges: [0,5], [6,11], [12, 19]
@@ -71,30 +71,30 @@ TEST(NBlibTest, CanSplitListedWork)
     std::vector<InteractionIndex<HarmonicBondType>> bondIndices{
         { 0, 1, 0 }, { 0, 6, 0 }, { 11, 12, 0 }, { 18, 19, 0 }
     };
-    std::vector<InteractionIndex<HarmonicAngleType>> angleIndices{
+    std::vector<InteractionIndex<HarmonicAngle>> angleIndices{
         { 0, 1, 2, 0 }, { 0, 6, 7, 0 }, { 11, 12, 13, 0 }, { 17, 19, 18, 0 }
     };
 
-    pickType<HarmonicBondType>(interactions).indices  = bondIndices;
-    pickType<HarmonicAngleType>(interactions).indices = angleIndices;
+    pickType<HarmonicBondType>(interactions).indices = bondIndices;
+    pickType<HarmonicAngle>(interactions).indices    = angleIndices;
 
     std::vector<ListedInteractionData> splitInteractions =
             splitListedWork(interactions, largestIndex, nSplits);
 
     std::vector<InteractionIndex<HarmonicBondType>> refBondIndices0{ { 0, 1, 0 }, { 0, 6, 0 } };
-    std::vector<InteractionIndex<HarmonicAngleType>> refAngleIndices0{ { 0, 1, 2, 0 }, { 0, 6, 7, 0 } };
-    std::vector<InteractionIndex<HarmonicBondType>>  refBondIndices1{ { 11, 12, 0 } };
-    std::vector<InteractionIndex<HarmonicAngleType>> refAngleIndices1{ { 11, 12, 13, 0 } };
-    std::vector<InteractionIndex<HarmonicBondType>>  refBondIndices2{ { 18, 19, 0 } };
-    std::vector<InteractionIndex<HarmonicAngleType>> refAngleIndices2{ { 17, 19, 18, 0 } };
+    std::vector<InteractionIndex<HarmonicAngle>> refAngleIndices0{ { 0, 1, 2, 0 }, { 0, 6, 7, 0 } };
+    std::vector<InteractionIndex<HarmonicBondType>> refBondIndices1{ { 11, 12, 0 } };
+    std::vector<InteractionIndex<HarmonicAngle>>    refAngleIndices1{ { 11, 12, 13, 0 } };
+    std::vector<InteractionIndex<HarmonicBondType>> refBondIndices2{ { 18, 19, 0 } };
+    std::vector<InteractionIndex<HarmonicAngle>>    refAngleIndices2{ { 17, 19, 18, 0 } };
 
     EXPECT_EQ(refBondIndices0, pickType<HarmonicBondType>(splitInteractions[0]).indices);
     EXPECT_EQ(refBondIndices1, pickType<HarmonicBondType>(splitInteractions[1]).indices);
     EXPECT_EQ(refBondIndices2, pickType<HarmonicBondType>(splitInteractions[2]).indices);
 
-    EXPECT_EQ(refAngleIndices0, pickType<HarmonicAngleType>(splitInteractions[0]).indices);
-    EXPECT_EQ(refAngleIndices1, pickType<HarmonicAngleType>(splitInteractions[1]).indices);
-    EXPECT_EQ(refAngleIndices2, pickType<HarmonicAngleType>(splitInteractions[2]).indices);
+    EXPECT_EQ(refAngleIndices0, pickType<HarmonicAngle>(splitInteractions[0]).indices);
+    EXPECT_EQ(refAngleIndices1, pickType<HarmonicAngle>(splitInteractions[1]).indices);
+    EXPECT_EQ(refAngleIndices2, pickType<HarmonicAngle>(splitInteractions[2]).indices);
 }
 
 
@@ -106,12 +106,13 @@ TEST(NBlibTest, ListedForceBuffer)
     T              vzero{ 0, 0, 0 };
     std::vector<T> masterBuffer(ncoords, vzero);
 
-    // the ForceBuffer is going to access indices [10-15) through the masterBuffer
+    // the ForceBufferProxy is going to access indices [10-15) through the masterBuffer
     // and the outliers internally
     int rangeStart = 10;
     int rangeEnd   = 15;
 
-    ForceBuffer<T> forceBuffer(masterBuffer.data(), rangeStart, rangeEnd);
+    ForceBufferProxy<T> forceBuffer(rangeStart, rangeEnd);
+    forceBuffer.setMasterBuffer(masterBuffer);
 
     // in range
     T internal1{ 1, 2, 3 };