feat: SQNode unit tests

src/nodes/sq/sq.cpp

@@ -16,6 +16,10 @@ SQNode::SQNode(Graph *parentGraph)
     addInput<PartialSet *>("UnweightedGR", "Unweighted partials for target configuration", unweightedGR_)
         ->setFlags({ParameterBase::Required, ParameterBase::ClearData});
 
+    // Outputs
+    addOptionalPointerOutput<PartialSet>("UnweightedSQ", "Unweighted partials for target configuration", unweightedSQ_);
+    addOutput<PartialSet *>("UnweightedGR", "Unweighted partials for target configuration", unweightedGR_);
+
     // Options
     addOption<Number>("QMin", "Minimum Q for calculated S(Q)", qMin_);
     addOption<Number>("QMax", "Maximum Q for calculated S(Q)", qMax_);
@@ -30,9 +34,6 @@ SQNode::SQNode(Graph *parentGraph)
                                      averagingLength_);
     addOption<Averaging::AveragingScheme>("AveragingScheme", "Weighting scheme to use when averaging partials",
                                           averagingScheme_);
-
-    addOptionalPointerOutput<PartialSet>("UnweightedSQ", "Unweighted partials for target configuration", unweightedSQ_);
-    addOutput<PartialSet *>("UnweightedGR", "Unweighted partials for target configuration", unweightedGR_);
     addOption<bool>("Save", "Whether to save partials to disk after calculation", save_);
 
     // Serialisables

src/nodes/sq/sq.h

@@ -42,15 +42,15 @@ class SQNode : public Node
     // Weighting scheme to use when averaging partials
     Averaging::AveragingScheme averagingScheme_{Averaging::LinearAveraging};
     // Broadening function to apply to Bragg S(Q)
-    Function1DWrapper braggQBroadening_{Functions1D::Form::GaussianC2, {0.0, 0.02}};
+    Function1DWrapper braggQBroadening_;
     // Broadening function to apply to S(Q)
-    Function1DWrapper qBroadening_;
+    Function1DWrapper qBroadening_{Functions1D::Form::GaussianC2, {0.0, 0.02}};
     // Step size in Q for S(Q) calculation
     Number qDelta_{0.05};
     // Maximum Q for calculated S(Q)
     Number qMax_{30.0};
     // Minimum Q for calculated S(Q)
-    Number qMin_{0.01};
+    Number qMin_{0.05};
     // Whether to save partials to disk after calculation
     bool save_{false};
     // Window function to use when Fourier-transforming reference S(Q) to g(r))

tests/graphData.h

@@ -139,6 +139,11 @@ inline void createWaterMethanolGraph(Graph *root)
     auto grNode = root->createNode("GR");
     ASSERT_TRUE(grNode);
     ASSERT_TRUE(root->addEdge({"Import", "Configuration", "GR", "Configuration"}));
+
+    // Create the SQ node
+    auto sqNode = root->createNode("SQ");
+    ASSERT_TRUE(sqNode);
+    ASSERT_TRUE(root->addEdge({"GR", "UnweightedGR", "SQ", "UnweightedGR"}));
 }
 
 // Create a benzene graph in the supplied root node

tests/modules/CMakeLists.txt

@@ -21,7 +21,6 @@ dissolve_add_test(SRC orientedSDF.cpp)
 dissolve_add_test(SRC qSpecies.cpp)
 dissolve_add_test(SRC sdf.cpp)
 dissolve_add_test(SRC siteRDF.cpp)
-dissolve_add_test(SRC sq.cpp)
 dissolve_add_test(SRC voxelDensity.cpp)
 dissolve_add_test(SRC xRaySQ.cpp)
 dissolve_add_test(SRC modifierOSites.cpp)

tests/nodes/CMakeLists.txt

@@ -6,4 +6,5 @@ dissolve_add_test(SRC graph_argon.cpp)
 dissolve_add_test(SRC loop.cpp)
 dissolve_add_test(SRC number.cpp)
 dissolve_add_test(SRC parameters.cpp)
+dissolve_add_test(SRC sq.cpp)
 dissolve_add_test(SRC subGraph.cpp)