Functionality for setting size of ghost atom

Signed-off-by: Vaishnavi Bhandari <vaishnavibhandari.128@gmail.com>
OpenChemistry · Jan 26, 2025 · 4052722 · 4052722
1 parent 7721859
commit 4052722
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Showing 2 changed files with 6 additions and 5 deletions.
diff --git a/avogadro/core/elements.cpp b/avogadro/core/elements.cpp
@@ -26,7 +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)
 {
@@ -126,14 +127,14 @@ void setCustomElementVDWRadius(unsigned char atomicNumber, double radius)
   }
 }
 } // end anon namespace
-void Elements::setCustomElementCovalentRadius(unsigned char atomicNumber, double radius)
+void setCustomElementCovalentRadius(unsigned char atomicNumber, double radius)
 {
   if (isCustomElement(atomicNumber)) {
     CustomElementCovalentRadii[atomicNumber - CustomElementMin] = radius;
   }
 }
 
-void Elements::setCustomElementVDWRadius(unsigned char atomicNumber, double radius)
+void setCustomElementVDWRadius(unsigned char atomicNumber, double radius)
 {
   if (isCustomElement(atomicNumber)) {
     CustomElementVDWRadii[atomicNumber - CustomElementMin] = radius;

diff --git a/avogadro/core/elements.h b/avogadro/core/elements.h
@@ -76,8 +76,8 @@ class AVOGADROCORE_EXPORT Elements
 
   /** @return the mass of the element with the supplied @p atomicNumber. */
   static double mass(unsigned char atomicNumber);
-  static void setCustomElementVDWRadius(unsigned char atomicNumber, double radius);
-  static void setCustomElementCovalentRadius(unsigned char atomicNumber, double radius);
+  static void setCustomElementVDWRadii(unsigned char atomicNumber, double radius);
+  static void setCustomElementCovalentRadii(unsigned char atomicNumber, double radius);
   /**
    * @return the Van der Waals radius of the element with the supplied
    * @p atomicNumber.