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refactor: BraggNode test #2543

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refactor: BraggNode test #2543

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2 changes: 1 addition & 1 deletion src/nodes/clearBonding.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -6,7 +6,7 @@
ClearBondingNode::ClearBondingNode(Graph *parentGraph) : Node(parentGraph)
{
// Inputs
addOutput("Structure", "Input structure", inputStructure_);
addInput("Structure", "Input structure", inputStructure_);

// Outputs
addOutput("Structure", "Modified structure", outputStructure_);
Expand Down
55 changes: 35 additions & 20 deletions tests/nodes/bragg.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -5,6 +5,7 @@
#include "classes/partialSet.h"
#include "classes/speciesSites.h"
#include "math/rangedVector3.h"
#include "nodes/detectMolecules.h"
#include "nodes/gr.h"
#include "nodes/iterableGraph.h"
#include "nodes/sq.h"
Expand Down Expand Up @@ -37,18 +38,37 @@ class BraggNodeTest : public ::testing::Test
// Create species and configuration from MgO cif file
auto root = testGraph_.dissolveGraph();

// Add species
EXPECT_TRUE(testGraph_.addNode(TestGraph::createAtomicSpecies(Elements::Mg), "Mg"));
EXPECT_TRUE(testGraph_.addNode(TestGraph::createAtomicSpecies(Elements::O), "O"));

// Import CIF and detect molecular species
ASSERT_TRUE(testGraph_.appendNode("ImportCIFStructure"));
ASSERT_TRUE(testGraph_.fetchHead()->setOption<std::string>("FilePath", "cif/1000053.cif"));

ASSERT_TRUE(testGraph_.appendNode("CIFBondingOptions", "CIFBonds"));
ASSERT_TRUE(root->addEdge({"ImportCIFStructure", "CIFContext", "CIFBonds", "CIFContext"}));
ASSERT_TRUE(testGraph_.fetchHead()->setOption<bool>("PreventAllBonds", true));
ASSERT_TRUE(testGraph_.appendNode("ClearBonding"));
ASSERT_TRUE(testGraph_.appendNode("DetectMolecules", "Crystal"));
ASSERT_TRUE(root->addEdge({"ImportCIFStructure", "Structure", "ClearBonding", "Structure"}));
ASSERT_TRUE(testGraph_.addEdge({"ClearBonding", "Structure", "Crystal", "Structure"}));
auto detectMoleculesNode = static_cast<DetectMoleculesNode *>(testGraph_.findNode("Crystal"));
ASSERT_EQ(detectMoleculesNode->run(), NodeConstants::ProcessResult::Success);
ASSERT_EQ(detectMoleculesNode->outputs().size(), 2);

// Create a supercell that is 5 * unitcell
ASSERT_TRUE(testGraph_.appendNode("CIFMolecularSpecies", "Crystal"));
ASSERT_TRUE(testGraph_.appendNode("Configuration", "UnitcellConfiguration"));
ASSERT_TRUE(testGraph_.appendNode("Insert", "InsertMg"));
ASSERT_TRUE(testGraph_.appendNode("Insert", "InsertO"));
ASSERT_TRUE(testGraph_.appendNode("SupercellConfiguration"));
ASSERT_TRUE(testGraph_.fetchHead()->setOption<Vector3i>("SupercellRepeat", supercellRepeat_));

ASSERT_TRUE(root->addEdge({"CIFBonds", "CIFContext", "Crystal", "CIFContext"}));
// Set up connections
ASSERT_TRUE(testGraph_.addEdge({"UnitcellConfiguration", "Configuration", "InsertMg", "Configuration"}));
ASSERT_TRUE(testGraph_.addEdge({"Crystal", "DetectedMolecule-0", "InsertMg", "Instances"}));
ASSERT_TRUE(testGraph_.addEdge({"Mg", "Species", "InsertMg", "Species"}));
ASSERT_TRUE(testGraph_.addEdge({"InsertMg", "Configuration", "InsertO", "Configuration"}));
ASSERT_TRUE(testGraph_.addEdge({"Crystal", "DetectedMolecule-1", "InsertO", "Instances"}));
ASSERT_TRUE(testGraph_.addEdge({"O", "Species", "InsertO", "Species"}));
ASSERT_TRUE(testGraph_.addEdge({"InsertO", "Configuration", "SupercellConfiguration", "Configuration"}));

// Import coordinates
ASSERT_TRUE(
Expand All @@ -69,7 +89,7 @@ class BraggNodeTest : public ::testing::Test

// Bragg node
ASSERT_TRUE(testGraph_.appendNode("Bragg", "Bragg01"));
ASSERT_TRUE(root->addEdge({"Crystal", "SupercellConfiguration", "Bragg01", "Configuration"}));
ASSERT_TRUE(root->addEdge({"SupercellConfiguration", "SupercellConfiguration", "Bragg01", "Configuration"}));
ASSERT_TRUE(root->addEdge({std::string(sqNode->name()), "UnweightedSQ", "Bragg01", "UnweightedSQ"}));
ASSERT_TRUE(testGraph_.fetchHead()->setOption<Number>("QMax", 20.0));
ASSERT_TRUE(testGraph_.fetchHead()->setOption<Function1DWrapper>(
Expand Down Expand Up @@ -134,7 +154,6 @@ class BraggNodeTest : public ::testing::Test
}
};

/*
TEST_F(BraggNodeTest, MgO_Full)
{
createGraph({5, 5, 5});
Expand All @@ -151,20 +170,16 @@ TEST_F(BraggNodeTest, MgO_Full)
auto weightedSQ = neutronSQNode_->getOutputValue<PartialSet *>("WeightedSQ");
auto weightedTotal = weightedSQ->total();

EXPECT_TRUE(DissolveSystemTest::checkData1D(
unboundPartials.get("Mg1//Mg1"), "SQs_UnweightedSQ_Mg-Mg_Unbound",
"epsr25/mgo500-555/mgo.EPSR.f01", 1, 2, 1.5e-2));
EXPECT_TRUE(DissolveSystemTest::checkData1D(
unboundPartials.get("Mg1//O1"), "SQs_UnweightedSQ_Mg-OX_Unbound",
"epsr25/mgo500-555/mgo.EPSR.f01", 1, 4, 1.5e-2));
EXPECT_TRUE(DissolveSystemTest::checkData1D(
unboundPartials.get("O1//O1"), "SQs_UnweightedSQ_OX-OX_Unbound",
"epsr25/mgo500-555/mgo.EPSR.f01", 1, 6, 1.5e-2));
EXPECT_TRUE(DissolveSystemTest::checkData1D(unboundPartials.get("Mg1//Mg1"), "SQs_UnweightedSQ_Mg-Mg_Unbound",
"epsr25/mgo500-555/mgo.EPSR.f01", 1, 2, 1.5e-2));
EXPECT_TRUE(DissolveSystemTest::checkData1D(unboundPartials.get("Mg1//O1"), "SQs_UnweightedSQ_Mg-OX_Unbound",
"epsr25/mgo500-555/mgo.EPSR.f01", 1, 4, 1.5e-2));
EXPECT_TRUE(DissolveSystemTest::checkData1D(unboundPartials.get("O1//O1"), "SQs_UnweightedSQ_OX-OX_Unbound",
"epsr25/mgo500-555/mgo.EPSR.f01", 1, 6, 1.5e-2));

// Check total F(Q)
EXPECT_TRUE(DissolveSystemTest::checkData1D(
weightedTotal, "NeutronSQ01_WeightedSQ_Total",
"epsr25/mgo500-555/mgo.EPSR.u01", 1, 2, 2.7e-3));
EXPECT_TRUE(DissolveSystemTest::checkData1D(weightedTotal, "NeutronSQ01_WeightedSQ_Total", "epsr25/mgo500-555/mgo.EPSR.u01",
1, 2, 2.7e-3));

// Check intensities
// Q h k l mult I(Mg-Mg Mg-O O-O)
Expand Down Expand Up @@ -1285,5 +1300,5 @@ TEST_F(BraggNodeTest, MgO_Intensities111)
{939, 9.994500, {33, 6, 0}, 432, {1.128566e-25, 1.128469e-25, 1.128662e-25}},
{940, 9.999500, {33, 6, 1}, 264, {6.660584e-26, -6.738634e-26, 6.838882e-26}}}));
}
*/

} // namespace UnitTest