fix leak

schrodinger · Jan 27, 2023 · 30410d9 · 30410d9
1 parent facff4f
commit 30410d9
Showing 1 changed file with 8 additions and 8 deletions.
diff --git a/CoordgenMacrocycleBuilder.cpp b/CoordgenMacrocycleBuilder.cpp
@@ -765,7 +765,7 @@ bool CoordgenMacrocycleBuilder::openCycleAndGenerateCoords(
     sketcherMinimizer min(getPrecision());
     min.setSkipMinimization(true);
     min.setForceOpenMacrocycles(true);
-    auto* minMol = new sketcherMinimizerMolecule;
+    sketcherMinimizerMolecule minMol ;
     sketcherMinimizerBond* bondToBreak = findBondToOpen(ring);
     if (!bondToBreak) {
         return false;
@@ -783,9 +783,9 @@ bool CoordgenMacrocycleBuilder::openCycleAndGenerateCoords(
         new_at->coordinates = at->coordinates;
         new_at->atomicNumber = at->atomicNumber;
         new_at->_generalUseN = at->_generalUseN;
-        new_at->molecule = minMol;
+        new_at->molecule = &minMol;
         new_at->_implicitHs = at->_implicitHs;
-        minMol->_atoms.push_back(new_at);
+        minMol._atoms.push_back(new_at);
     }
 
     //  vector<sketcherMinimizerBond*> bonds = a->getFragment()->getBonds();
@@ -801,22 +801,22 @@ bool CoordgenMacrocycleBuilder::openCycleAndGenerateCoords(
         new_bo->endAtom = atomMap[bo->endAtom];
         new_bo->isZ = bo->isZ;
         new_bo->m_ignoreZE = bo->m_ignoreZE;
-        minMol->_bonds.push_back(new_bo);
+        minMol._bonds.push_back(new_bo);
     }
-    min.initialize(minMol);
+    min.initialize(&minMol);
     min.findFragments();
     min.buildFromFragments(true);
     auto* brokenBond = new sketcherMinimizerBond;
     brokenBond->bondOrder = bondToBreak->bondOrder;
     brokenBond->startAtom = atomMap[bondToBreak->startAtom];
     brokenBond->endAtom = atomMap[bondToBreak->endAtom];
     brokenBond->isZ = bondToBreak->isZ;
-    minMol->_bonds.push_back(brokenBond);
-    minMol->forceUpdateStruct(minMol->_atoms, minMol->_bonds, minMol->_rings);
+    minMol._bonds.push_back(brokenBond);
+    minMol.forceUpdateStruct(minMol._atoms, minMol._bonds, minMol._rings);
     std::vector<sketcherMinimizerInteraction*> extraInteractions;
     extraInteractions.push_back(new sketcherMinimizerStretchInteraction(
         brokenBond->startAtom, brokenBond->endAtom));
-    min.avoidClashesOfMolecule(minMol, extraInteractions);
+    min.avoidClashesOfMolecule(&minMol, extraInteractions);
 
     for (sketcherMinimizerAtom* atom : atoms) {
         sketcherMinimizerAtom* otherAtom = atomMap[atom];