Impropers.

Author: Tristan Youngs

tests/ff/assignment-Ludwig-py5.cpp

@@ -32,11 +32,11 @@ TEST(LudwigPy5AssignmentTest, Py5)
     EXPECT_TRUE(testSpeciesBond(species.getBond(1, 6), {BondFunctions::Form::Harmonic, "k=3071 eq=1.08"}));
     EXPECT_TRUE(testSpeciesAngle(species.getAngle(11, 0, 1), {AngleFunctions::Form::Harmonic, "k=585.8 eq=121.5"}));
     EXPECT_TRUE(testSpeciesTorsion(species.getTorsion(0, 1, 2, 3), {TorsionFunctions::Form::Cosine, "15.178  2  180  1"}));
-    EXPECT_TRUE(testSpeciesTorsion(species.getTorsion(0, 1, 5, 11), {TorsionFunctions::Form::Cosine, "4.606 2 180 1"}));
-    EXPECT_TRUE(testSpeciesTorsion(species.getTorsion(1, 0, 2, 6), {TorsionFunctions::Form::Cosine, "4.606 2 180 1"}));
-    EXPECT_TRUE(testSpeciesTorsion(species.getTorsion(2, 1, 3, 7), {TorsionFunctions::Form::Cosine, "4.606 2 180 1"}));
-    EXPECT_TRUE(testSpeciesTorsion(species.getTorsion(3, 2, 4, 8), {TorsionFunctions::Form::Cosine, "4.606 2 180 1"}));
-    EXPECT_TRUE(testSpeciesTorsion(species.getTorsion(4, 3, 5, 9), {TorsionFunctions::Form::Cosine, "4.606 2 180 1"}));
-    EXPECT_TRUE(testSpeciesTorsion(species.getTorsion(5, 0, 4, 10), {TorsionFunctions::Form::Cosine, "4.606 2 180 1"}));
+    EXPECT_TRUE(testSpeciesImproper(species.getImproper(0, 1, 5, 11), {TorsionFunctions::Form::Cosine, "4.606 2 180 1"}));
+    EXPECT_TRUE(testSpeciesImproper(species.getImproper(1, 0, 2, 6), {TorsionFunctions::Form::Cosine, "4.606 2 180 1"}));
+    EXPECT_TRUE(testSpeciesImproper(species.getImproper(2, 1, 3, 7), {TorsionFunctions::Form::Cosine, "4.606 2 180 1"}));
+    EXPECT_TRUE(testSpeciesImproper(species.getImproper(3, 2, 4, 8), {TorsionFunctions::Form::Cosine, "4.606 2 180 1"}));
+    EXPECT_TRUE(testSpeciesImproper(species.getImproper(4, 3, 5, 9), {TorsionFunctions::Form::Cosine, "4.606 2 180 1"}));
+    EXPECT_TRUE(testSpeciesImproper(species.getImproper(5, 0, 4, 10), {TorsionFunctions::Form::Cosine, "4.606 2 180 1"}));
 }
 }; // namespace UnitTest

tests/ff/assignment-UFF-nmethylformamide.cpp

@@ -35,7 +35,7 @@ TEST(UFFNMethylFormamideAssignmentTest, NMethylFormamide)
                                  6.0e-5));
     EXPECT_TRUE(
         testSpeciesTorsion(species.getTorsion(0, 1, 2, 4), {TorsionFunctions::Form::UFFCosine, "101.9308  2  180"}, 2.0e-5));
-    EXPECT_TRUE(testSpeciesTorsion(species.getTorsion(1, 0, 2, 3), {TorsionFunctions::Form::FourierN, "209.2 1 -1 0"}));
-    EXPECT_TRUE(testSpeciesTorsion(species.getTorsion(2, 5, 1, 4), {TorsionFunctions::Form::FourierN, "25.104 1 -1 0"}));
+    EXPECT_TRUE(testSpeciesImproper(species.getImproper(1, 0, 2, 3), {TorsionFunctions::Form::FourierN, "209.2 1 -1 0"}));
+    EXPECT_TRUE(testSpeciesImproper(species.getImproper(2, 5, 1, 4), {TorsionFunctions::Form::FourierN, "25.104 1 -1 0"}));
 }
 }; // namespace UnitTest

tests/ff/assignment-UFF4MOF-mof5.cpp

@@ -63,6 +63,6 @@ TEST(UFF4MOFMOF5AssignmentTest, MOF5)
     EXPECT_TRUE(testSpeciesTorsion(species.getTorsion(178, 122, 26, 117),
                                    {TorsionFunctions::Form::UFFCosine, "96.4708  2  180"}, 5.0e-5));
     EXPECT_TRUE(
-        testSpeciesTorsion(species.getTorsion(178, 122, 133, 226), {TorsionFunctions::Form::FourierN, "25.104 1 -1 0"}));
+        testSpeciesImproper(species.getImproper(178, 122, 133, 226), {TorsionFunctions::Form::FourierN, "25.104 1 -1 0"}));
 }
 }; // namespace UnitTest

tests/testing.cpp

@@ -158,7 +158,7 @@ checkIntramolecularTerms(const std::string &term, const InteractionPotential<Int
                                                 a.parent()->name()),
                                     expectedParams, a.interactionPotential(), tolerance);
 }
-// Test species torsion / improper term
+// Test species torsion term
 [[nodiscard]] testing::AssertionResult testSpeciesTorsion(OptionalReferenceWrapper<const SpeciesTorsion> optTorsion,
                                                           const InteractionPotential<TorsionFunctions> &expectedParams,
                                                           double tolerance)
@@ -171,6 +171,19 @@ checkIntramolecularTerms(const std::string &term, const InteractionPotential<Int
                                                 t.parent()->name()),
                                     expectedParams, t.interactionPotential(), tolerance);
 }
+// Test species improper term
+[[nodiscard]] testing::AssertionResult testSpeciesImproper(OptionalReferenceWrapper<const SpeciesImproper> optImproper,
+                                                           const InteractionPotential<TorsionFunctions> &expectedParams,
+                                                           double tolerance)
+{
+    if (!optImproper)
+        return testing::AssertionFailure() << "No improper provided to test";
+    auto &i = (*optImproper).get();
+    return checkIntramolecularTerms(std::format("Improper {} in species '{}'",
+                                                joinStrings(i.atoms(), "-", [](const auto &atom) { return atom->index(); }),
+                                                i.parent()->name()),
+                                    expectedParams, i.interactionPotential(), tolerance);
+}
 // Test consistency between the two supplied double-keyed Data1D maps
 bool testDoubleKeyedMap(std::string_view mapContents, const DoubleKeyedMap<Data1D> &mapA, const DoubleKeyedMap<Data1D> &mapB,
                         double testThreshold)