Changes in src/Actions/MoleculeAction/FillWithMoleculeAction.cpp [112b09:35b698]

File:

• src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified) (2 diffs)

src/Actions/MoleculeAction/FillWithMoleculeAction.cpp

@@ -68 +68 @@
 
   if(dialog->display()) {
+    DoLog(1) && (Log() << Verbose(1) << "Filling Box with water molecules, lengths(" << lengths[0] << "," << lengths[1] << "," << lengths[2] << "), distances (" << distances[0] << "," << distances[1] << "," << distances[2] << "), MaxDistance " << MaxDistance << ", DoRotate " << DoRotate << "." << endl);
     // construct water molecule
     molecule *filler = World::getInstance().createMolecule();
-//    if (!filler->AddXYZFile(filename)) {
-//      DoeLog(0) && (eLog()<< Verbose(0) << "Could not parse filler molecule from " << filename << "." << endl);
-//    }
-//    filler->SetNameFromFilename(filename);
+    if (!filler->AddXYZFile(filename)) {
+      DoeLog(0) && (eLog()<< Verbose(0) << "Could not parse filler molecule from " << filename << "." << endl);
+    }
+    filler->SetNameFromFilename(filename.c_str());
     molecule *Filling = NULL;
-    atom *first = NULL, *second = NULL, *third = NULL;
-    first = World::getInstance().createAtom();
-    first->type = World::getInstance().getPeriode()->FindElement(1);
-    first->x = Vector(0.441, -0.143, 0.);
-    filler->AddAtom(first);
-    second = World::getInstance().createAtom();
-    second->type = World::getInstance().getPeriode()->FindElement(1);
-    second->x = Vector(-0.464, 1.137, 0.0);
-    filler->AddAtom(second);
-    third = World::getInstance().createAtom();
-    third->type = World::getInstance().getPeriode()->FindElement(8);
-    third->x = Vector(-0.464, 0.177, 0.);
-    filler->AddAtom(third);
-    filler->AddBond(first, third, 1);
-    filler->AddBond(second, third, 1);
+//    atom *first = NULL, *second = NULL, *third = NULL;
+//    first = World::getInstance().createAtom();
+//    first->type = World::getInstance().getPeriode()->FindElement(1);
+//    first->x = Vector(0.441, -0.143, 0.);
+//    filler->AddAtom(first);
+//    second = World::getInstance().createAtom();
+//    second->type = World::getInstance().getPeriode()->FindElement(1);
+//    second->x = Vector(-0.464, 1.137, 0.0);
+//    filler->AddAtom(second);
+//    third = World::getInstance().createAtom();
+//    third->type = World::getInstance().getPeriode()->FindElement(8);
+//    third->x = Vector(-0.464, 0.177, 0.);
+//    filler->AddAtom(third);
+//    filler->AddBond(first, third, 1);
+//    filler->AddBond(second, third, 1);
     World::getInstance().getConfig()->BG->ConstructBondGraph(filler);
-    filler->SetNameFromFilename("water");
+//    filler->SetNameFromFilename("water");
     // call routine
     double distance[NDIM];
@@ -100 +101 @@
       Filling->ActiveFlag = false;
       World::getInstance().getMolecules()->insert(Filling);
+    }
+    for (molecule::iterator iter = filler->begin(); !filler->empty(); iter = filler->begin()) {
+      atom *Walker = *iter;
+      filler->erase(iter);
+      World::getInstance().destroyAtom(Walker);
     }
     World::getInstance().destroyMolecule(filler);