Changeset 5dba7a for molecuilder/src/moleculelist.cpp

Timestamp:

Mar 12, 2010, 1:16:01 PM (16 years ago)

Author:

Tillmann Crueger <crueger@…>

Children:

d639c7

Parents:

1e0785

Message:

Made the periodentafel use STL-containers instead of custom llists

File:

• molecuilder/src/moleculelist.cpp (modified) (6 diffs)

molecuilder/src/moleculelist.cpp

@@ -141 +141 @@
 void MoleculeListClass::Enumerate(ostream *out)
 {
-  element* Elemental = NULL;
   atom *Walker = NULL;
-  int Counts[MAX_ELEMENTS];
+  periodentafel *periode = World::getInstance().getPeriode();
+  std::map<atomicNumber_t,unsigned int> counts;
   double size=0;
   Vector Origin;
@@ -155 +155 @@
     Origin.Zero();
     for (MoleculeList::iterator ListRunner = ListOfMolecules.begin(); ListRunner != ListOfMolecules.end(); ListRunner++) {
-      // reset element counts
-      for (int j = 0; j<MAX_ELEMENTS;j++)
-        Counts[j] = 0;
       // count atoms per element and determine size of bounding sphere
       size=0.;
@@ -163 +160 @@
       while (Walker->next != (*ListRunner)->end) {
         Walker = Walker->next;
-        Counts[Walker->type->Z]++;
+        counts[Walker->type->getNumber()]++;
         if (Walker->x.DistanceSquared(&Origin) > size)
           size = Walker->x.DistanceSquared(&Origin);
@@ -169 +166 @@
       // output Index, Name, number of atoms, chemical formula
       (*out) << ((*ListRunner)->ActiveFlag ? "*" : " ") << (*ListRunner)->IndexNr << "\t" << (*ListRunner)->name << "\t\t" << (*ListRunner)->AtomCount << "\t";
-      Elemental = (*ListRunner)->elemente->end;
-      while(Elemental->previous != (*ListRunner)->elemente->start) {
-        Elemental = Elemental->previous;
-        if (Counts[Elemental->Z] != 0)
-          (*out) << Elemental->symbol << Counts[Elemental->Z];
+
+      std::map<atomicNumber_t,unsigned int>::reverse_iterator iter;
+      for(iter=counts.rbegin(); iter!=counts.rend();++iter){
+        atomicNumber_t Z =(*iter).first;
+        (*out) << periode->FindElement(Z)->getSymbol() << (*iter).second;
       }
       // Center and size
@@ -580 +577 @@
   stringstream line;
   atom *Walker = NULL;
-  element *runner = NULL;
+  periodentafel *periode=World::getInstance().getPeriode();
 
   // open file for the force factors
@@ -590 +587 @@
     //output << prefix << "Forces" << endl;
     for (MoleculeList::iterator ListRunner = ListOfMolecules.begin(); ListRunner != ListOfMolecules.end(); ListRunner++) {
-      runner = (*ListRunner)->elemente->start;
-      while (runner->next != (*ListRunner)->elemente->end) { // go through every element
-        runner = runner->next;
-        if ((*ListRunner)->ElementsInMolecule[runner->Z]) { // if this element got atoms
+      periodentafel::const_iterator elemIter;
+      for(elemIter=periode->begin();elemIter!=periode->end();++elemIter){
+          if ((*ListRunner)->ElementsInMolecule[(*elemIter).first]) { // if this element got atoms
           Walker = (*ListRunner)->start;
           while (Walker->next != (*ListRunner)->end) { // go through every atom of this element
             Walker = Walker->next;
-            if (Walker->type->Z == runner->Z) {
+            if (Walker->type->getNumber() == (*elemIter).first) {
               if ((Walker->GetTrueFather() != NULL) && (Walker->GetTrueFather() != Walker)) {// if there is a rea
                 //Log() << Verbose(0) << "Walker is " << *Walker << " with true father " << *( Walker->GetTrueFather()) << ", it