Merge remote-tracking branch 'origin/ghost_atom' into ghost_atom

OpenChemistry · Jan 26, 2025 · 7721859 · 7721859
2 parents e22ba14 + 7934ce8
commit 7721859
Showing 1 changed file with 14 additions and 2 deletions.
diff --git a/avogadro/core/elements.cpp b/avogadro/core/elements.cpp
@@ -26,8 +26,8 @@ static std::vector<std::string> CustomElementSymbols;
 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 +126,19 @@ void setCustomElementVDWRadius(unsigned char atomicNumber, double radius)
   }
 }
 } // end anon namespace
+void Elements::setCustomElementCovalentRadius(unsigned char atomicNumber, double radius)
+{
+  if (isCustomElement(atomicNumber)) {
+    CustomElementCovalentRadii[atomicNumber - CustomElementMin] = radius;
+  }
+}
 
+void Elements::setCustomElementVDWRadius(unsigned char atomicNumber, double radius)
+{
+  if (isCustomElement(atomicNumber)) {
+    CustomElementVDWRadii[atomicNumber - CustomElementMin] = radius;
+  }
+}
 unsigned char Elements::elementCount()
 {
   return element_count;