Changes in src/molecule.cpp [274d45:f8e486]

File:

• src/molecule.cpp (modified) (8 diffs)

src/molecule.cpp

@@ -42 +42 @@
   NoCyclicBonds(0), BondDistance(0.),  ActiveFlag(false), IndexNr(-1),
   formula(this,boost::bind(&molecule::calcFormula,this),"formula"),
-  AtomCount(this,boost::bind(&molecule::doCountAtoms,this),"AtomCount"), last_atom(0),  InternalPointer(atoms.begin())
+  AtomCount(this,boost::bind(&molecule::doCountAtoms,this),"AtomCount"), last_atom(0),  InternalPointer(begin())
 {
 
@@ -48 +48 @@
   for(int i=MAX_ELEMENTS;i--;)
     ElementsInMolecule[i] = 0;
-  strcpy(name,World::getInstance().getDefaultName().c_str());
+  strcpy(name,World::getInstance().getDefaultName());
 };
 
@@ -146 +146 @@
   iter--;
   atom* atom = *loc;
-  atomIds.erase( atom->getId() );
-  atoms.remove( atom );
+  atoms.erase( loc );
   atom->removeFromMolecule();
   return iter;
@@ -157 +156 @@
   molecule::const_iterator iter = find(key);
   if (iter != end()){
-    atomIds.erase( key->getId() );
-    atoms.remove( key );
+    atoms.erase( iter++ );
     key->removeFromMolecule();
   }
@@ -166 +164 @@
 molecule::const_iterator molecule::find ( atom * key ) const
 {
-  molecule::const_iterator iter;
-  for (molecule::const_iterator Runner = begin(); Runner != end(); ++Runner) {
-    if (*Runner == key)
-      return molecule::const_iterator(Runner);
-  }
-  return molecule::const_iterator(atoms.end());
+  return atoms.find( key );
 }
 
 pair<molecule::iterator,bool> molecule::insert ( atom * const key )
 {
-  pair<atomIdSet::iterator,bool> res = atomIds.insert(key->getId());
-  if (res.second) { // push atom if went well
-    atoms.push_back(key);
-    return pair<iterator,bool>(molecule::iterator(--end()),res.second);
-  } else {
-    return pair<iterator,bool>(molecule::iterator(end()),res.second);
-  }
+  pair<atomSet::iterator,bool> res = atoms.insert(key);
+  return pair<iterator,bool>(iterator(res.first,this),res.second);
 }
 
 bool molecule::containsAtom(atom* key){
-  return (find(key) != end());
+  return atoms.count(key);
 }
 
@@ -802 +790 @@
   for (molecule::iterator iter = begin(); !empty(); iter = begin())
       erase(iter);
-  return empty();
 };
 
@@ -1023 +1010 @@
   configuration.MaxPsiDouble /= 2;
   configuration.PsiType = (configuration.PsiMaxNoDown == configuration.PsiMaxNoUp) ? 0 : 1;
-  if ((configuration.PsiType == 1) && (configuration.ProcPEPsi < 2) && ((configuration.PsiMaxNoDown != 1) || (configuration.PsiMaxNoUp != 0))) {
+  if ((configuration.PsiType == 1) && (configuration.ProcPEPsi < 2)) {
     configuration.ProcPEGamma /= 2;
     configuration.ProcPEPsi *= 2;
@@ -1030 +1017 @@
     configuration.ProcPEPsi = 1;
   }
-  cout << configuration.PsiMaxNoDown << ">" << configuration.PsiMaxNoUp << endl;
-  if (configuration.PsiMaxNoDown > configuration.PsiMaxNoUp) {
-    configuration.InitMaxMinStopStep = configuration.MaxMinStopStep = configuration.PsiMaxNoDown;
-    cout << configuration.PsiMaxNoDown << " " << configuration.InitMaxMinStopStep << endl;
-  } else {
-    configuration.InitMaxMinStopStep = configuration.MaxMinStopStep = configuration.PsiMaxNoUp;
-    cout << configuration.PsiMaxNoUp << " " << configuration.InitMaxMinStopStep << endl;
-  }
+  configuration.InitMaxMinStopStep = configuration.MaxMinStopStep = configuration.MaxPsiDouble;
 };