Update Flexophore, added weights for MolDistHistViz

Actelion · Jul 13, 2024 · 67d97fd · 67d97fd
1 parent bf22293
commit 67d97fd
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Showing 2 changed files with 3 additions and 11 deletions.
diff --git a/src/main/java/com/actelion/research/chem/descriptor/flexophore/MolDistHistViz.java b/src/main/java/com/actelion/research/chem/descriptor/flexophore/MolDistHistViz.java
@@ -168,19 +168,14 @@ public MolDistHistViz(MolDistHist mdh) {
 		if(mdh.getNumPPNodes()==0){
 			throw new RuntimeException("Empty object given into constructor.");
 		}
-
 		mdh.copy(this);
-
 		modeFlexophore = mdh.getModeFlexophore();
-
-		liPPNodeViz=new ArrayList<PPNodeViz>(mdh.getNumPPNodes());
+		liPPNodeViz=new ArrayList<>(mdh.getNumPPNodes());
 		for (int i = 0; i < mdh.getNumPPNodes(); i++) {
 			PPNodeViz node = new PPNodeViz(mdh.getNode(i));
 			liPPNodeViz.add(node);
 		}
-
-		hsIndexInevitablePPPoints = new HashSet<Integer>();
-
+		hsIndexInevitablePPPoints = new HashSet<>();
 		realize();
 	}
 
@@ -636,7 +631,7 @@ public boolean isInevitablePharmacophorePoint(int indexNode){
 	}
 	@Override
 	public double getWeightPharmacophorePoint(int indexNode) {
-		return 1.0;
+		return arrWeight[indexNode];
 	}
 	public boolean isAliphatic(int indexNode) {
 

diff --git a/...descriptor/flexophore/completegraphmatcher/ObjectiveBlurFlexophoreHardMatchUncovered.java b/...descriptor/flexophore/completegraphmatcher/ObjectiveBlurFlexophoreHardMatchUncovered.java
@@ -325,11 +325,8 @@ public boolean isValidSolution(SolutionCompleteGraph solution) {
 		//
 		if(mapping){
 			for (int i = 0; i < heap; i++) {
-
 				int indexNodeQuery = solution.getIndexQueryFromHeap(i);
-
 				int indexNodeBase = solution.getIndexCorrespondingBaseNode(indexNodeQuery);
-
 				if(!areNodesMapping(indexNodeQuery, indexNodeBase)) {
 					mapping = false;
 					break;