Changes in src/Graph/CyclicStructureAnalysis.cpp [3bdb6d:07a47e]

File:

• src/Graph/CyclicStructureAnalysis.cpp (modified) (2 diffs)

src/Graph/CyclicStructureAnalysis.cpp

@@ -31 +31 @@
 #include "molecule.hpp"
 
-CyclicStructureAnalysis::CyclicStructureAnalysis()
+CyclicStructureAnalysis::CyclicStructureAnalysis(const enum HydrogenSaturation _saturation) :
+  saturation(_saturation)
 {}
 
@@ -101 +102 @@
       if ((*Runner) != BackEdge) { // only walk along DFS spanning tree (otherwise we always find SP of one being backedge Binder)
         OtherAtom = (*Runner)->GetOtherAtom(Walker);
-#ifdef ADDHYDROGEN
-        if (OtherAtom->getType()->getAtomicNumber() != 1) {
-#endif
-        LOG(2, "INFO: Current OtherAtom is: " << OtherAtom->getName() << " for bond " << *(*Runner) << "." << endl);
-        if (ColorList[OtherAtom->getNr()] == GraphEdge::white) {
-          TouchedStack.push_front(OtherAtom);
-          ColorList[OtherAtom->getNr()] = GraphEdge::lightgray;
-          PredecessorList[OtherAtom->getNr()] = Walker; // Walker is the predecessor
-          ShortestPathList[OtherAtom->getNr()] = ShortestPathList[Walker->getNr()] + 1;
-          LOG(2, "INFO: Coloring OtherAtom " << OtherAtom->getName() << " lightgray, its predecessor is " << Walker->getName() << " and its Shortest Path is " << ShortestPathList[OtherAtom->getNr()] << " egde(s) long." << endl);
-          //if (ShortestPathList[OtherAtom->getNr()] < MinimumRingSize[Walker->GetTrueFather()->getNr()]) { // Check for maximum distance
-          LOG(3, "ACCEPT: Putting OtherAtom into queue." << endl);
-          BFSStack.push_front(OtherAtom);
-          //}
+        if ((saturation == DontSaturate) || (OtherAtom->getType()->getAtomicNumber() != 1)) {
+          LOG(2, "INFO: Current OtherAtom is: " << OtherAtom->getName() << " for bond " << *(*Runner) << "." << endl);
+          if (ColorList[OtherAtom->getNr()] == GraphEdge::white) {
+            TouchedStack.push_front(OtherAtom);
+            ColorList[OtherAtom->getNr()] = GraphEdge::lightgray;
+            PredecessorList[OtherAtom->getNr()] = Walker; // Walker is the predecessor
+            ShortestPathList[OtherAtom->getNr()] = ShortestPathList[Walker->getNr()] + 1;
+            LOG(2, "INFO: Coloring OtherAtom " << OtherAtom->getName() << " lightgray, its predecessor is " << Walker->getName() << " and its Shortest Path is " << ShortestPathList[OtherAtom->getNr()] << " egde(s) long." << endl);
+            //if (ShortestPathList[OtherAtom->getNr()] < MinimumRingSize[Walker->GetTrueFather()->getNr()]) { // Check for maximum distance
+            LOG(3, "ACCEPT: Putting OtherAtom into queue." << endl);
+            BFSStack.push_front(OtherAtom);
+            //}
+          } else {
+            LOG(3, "REJECT: Not Adding, has already been visited." << endl);
+          }
+          if (OtherAtom == Root)
+            break;
         } else {
-          LOG(3, "REJECT: Not Adding, has already been visited." << endl);
+          LOG(2, "INFO: Skipping hydrogen atom " << *OtherAtom << "." << endl);
+          ColorList[OtherAtom->getNr()] = GraphEdge::black;
         }
-        if (OtherAtom == Root)
-          break;
-#ifdef ADDHYDROGEN
-      } else {
-        LOG(2, "INFO: Skipping hydrogen atom " << *OtherAtom << "." << endl);
-        ColorList[OtherAtom->getNr()] = GraphEdge::black;
-      }
-#endif
       } else {
         LOG(2, "REJECT: Bond " << *(*Runner) << " not Visiting, is the back edge." << endl);