included rare atoms in is<GroupName>() methods

Actelion · Nov 22, 2024 · 2422f3a · 2422f3a
1 parent 1781ac9
commit 2422f3a
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Showing 2 changed files with 11 additions and 6 deletions.
diff --git a/src/main/java/com/actelion/research/chem/ExtendedMolecule.java b/src/main/java/com/actelion/research/chem/ExtendedMolecule.java
@@ -3188,7 +3188,8 @@ public boolean isAlkaliMetal(int atom) {
 			|| atomicNo == 11	// Na
 			|| atomicNo == 19	// K
 			|| atomicNo == 37	// Rb
-			|| atomicNo == 55;	// Cs
+			|| atomicNo == 55	// Cs
+			|| atomicNo == 87;	// Fr
 		}
 
 	/**
@@ -3197,10 +3198,12 @@ public boolean isAlkaliMetal(int atom) {
 	 */
 	public boolean isEarthAlkaliMetal(int atom) {
 		int atomicNo = mAtomicNo[atom];
-		return atomicNo == 12	// Mg
+		return atomicNo == 4	// Be
+			|| atomicNo == 12	// Mg
 			|| atomicNo == 20	// Ca
 			|| atomicNo == 38	// Sr
-			|| atomicNo == 56;	// Ba
+			|| atomicNo == 56	// Ba
+			|| atomicNo == 88;	// Ra
 		}
 
 	/**
@@ -3223,7 +3226,8 @@ public boolean isChalcogene(int atom) {
 		return atomicNo == 8	// O
 			|| atomicNo == 16	// S
 			|| atomicNo == 34	// Se
-			|| atomicNo == 52;	// Te
+			|| atomicNo == 52	// Te
+			|| atomicNo == 84;	// Po
 		}
 
 	/**
@@ -3235,7 +3239,8 @@ public boolean isHalogene(int atom) {
 		return atomicNo == 9	// F
 			|| atomicNo == 17	// Cl
 			|| atomicNo == 35	// Br
-			|| atomicNo == 53;	// I
+			|| atomicNo == 53	// I
+			|| atomicNo == 85;	// At
 		}
 
 	/**

diff --git a/src/main/java/com/actelion/research/chem/Molecule3D.java b/src/main/java/com/actelion/research/chem/Molecule3D.java
@@ -213,7 +213,7 @@ public final void setAtomSequence(int atm, int a) {
 		infos[atm][INFO_ATOMSEQUENCE] = a;
 	}
 
-	public final void setResSequence(int atm, int a) {
+	public void setResSequence(int atm, int a) {
 		infos[atm][INFO_RESSEQUENCE] = a;
 	}