Make XRayWeights aware of phantom atoms, update tests.

disorderedmaterials · Aug 7, 2024 · 36b734a · 36b734a
1 parent 657aa21
commit 36b734a
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Showing 4 changed files with 16 additions and 3 deletions.
diff --git a/src/classes/xRayWeights.cpp b/src/classes/xRayWeights.cpp
@@ -80,7 +80,8 @@ bool XRayWeights::setUp(std::vector<std::pair<const Species *, int>> &speciesPop
 void XRayWeights::addSpecies(const Species *sp, int population)
 {
     for (const auto &i : sp->atoms())
-        atomTypeMix_.add(i.atomType(), population);
+        if (i.isPresence(SpeciesAtom::Presence::Physical))
+            atomTypeMix_.add(i.atomType(), population);
 
     valid_ = false;
 }

diff --git a/tests/data/dissolve/input/water-with-phantom-atoms.txt b/tests/data/dissolve/input/water-with-phantom-atoms.txt
@@ -131,4 +131,10 @@ Layer  'Processing'
     ReferenceNormalisedTo  None
     ReferenceWindowFunction  Lorch0
   EndModule
+
+  Module  XRaySQ  H2Oxray
+    SourceSQs  'SQ01'
+    Normalisation  AverageOfSquares
+  EndModule
+
 EndLayer
diff --git a/tests/modules/xRaySQ.cpp b/tests/modules/xRaySQ.cpp
@@ -19,8 +19,9 @@ TEST_F(XRaySQModuleTest, Water)
     ASSERT_TRUE(systemTest.dissolve().iterate(1));
 
     // Total F(Q)
-    EXPECT_TRUE(systemTest.checkData1D("H2Oxray//WeightedSQ//Total", {"epsr25/water1000-neutron-xray/water.EPSR.u01",
-                                                                      Data1DImportFileFormat::Data1DImportFormat::XY, 1, 8}));
+    EXPECT_TRUE(systemTest.checkData1D(
+        "H2Oxray//WeightedSQ//Total",
+        {"epsr25/water1000-neutron-xray/water.EPSR.u01", Data1DImportFileFormat::Data1DImportFormat::XY, 1, 8}, 2.0e-4));
 }
 
 } // namespace UnitTest
diff --git a/tests/workflows/phantomAtoms.cpp b/tests/workflows/phantomAtoms.cpp
@@ -123,6 +123,11 @@ TEST_F(PhantomAtomsTest, Water)
     EXPECT_TRUE(systemTest.checkData1D(
         "HDO//WeightedSQ//Total",
         {"epsr25/water1000-neutron/water.EPSR.u01", Data1DImportFileFormat::Data1DImportFormat::XY, 1, 6}, 2.0e-5));
+
+    // Total x-ray F(Q)
+    EXPECT_TRUE(systemTest.checkData1D(
+        "H2Oxray//WeightedSQ//Total",
+        {"epsr25/water1000-neutron-xray/water.EPSR.u01", Data1DImportFileFormat::Data1DImportFormat::XY, 1, 8}, 2.0e-4));
 }
 
 } // namespace UnitTest