Updated

Signed-off-by: Vaishnavi Bhandari <vaishnavibhandari.128@gmail.com>
OpenChemistry · Jan 27, 2025 · 645f5e8 · 645f5e8
1 parent e22ba14
commit 645f5e8
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Showing 2 changed files with 13 additions and 1 deletion.
diff --git a/avogadro/core/elements.cpp b/avogadro/core/elements.cpp
@@ -28,6 +28,7 @@ static std::vector<std::string> CustomElementNames;
 // Match carbon's radii
 static std::vector<double> CustomElementCovalentRadii;
 static std::vector<double> CustomElementVDWRadii;
+
 inline std::string encodeCustomElement(unsigned char atomicNumber)
 {
   std::string result;
@@ -126,7 +127,19 @@ void setCustomElementVDWRadius(unsigned char atomicNumber, double radius)
   }
 }
 } // end anon namespace
+void setCustomElementCovalentRadius(unsigned char atomicNumber, double radius)
+{
+  if (isCustomElement(atomicNumber)) {
+    CustomElementCovalentRadii[atomicNumber - CustomElementMin] = radius;
+  }
+}
 
+void setCustomElementVDWRadius(unsigned char atomicNumber, double radius)
+{
+  if (isCustomElement(atomicNumber)) {
+    CustomElementVDWRadii[atomicNumber - CustomElementMin] = radius;
+  }
+}
 unsigned char Elements::elementCount()
 {
   return element_count;

diff --git a/tests/qtgui/CMakeLists.txt b/tests/qtgui/CMakeLists.txt
@@ -43,7 +43,6 @@ if(PYTHON_EXECUTABLE AND AVOGADRO_DATA)
 #    InputGeneratorWidget
   )
 endif()
-# link_directories(/usr/lib)
 
 # Build up the source file names.
 set(testSrcs "")