Changes in src/config.cpp [97b825:61951b]

File:

• src/config.cpp (modified) (7 diffs)

src/config.cpp

@@ -1339 +1339 @@
     AtomNo = 0;
     for (molecule::const_iterator iter = (*MolRunner)->begin(); iter != (*MolRunner)->end(); ++iter) {
-      sprintf(name, "%2s%2d",(*iter)->getType()->symbol, elementNo[(*iter)->getType()->Z]);
+      sprintf(name, "%2s%2d",(*iter)->getType()->getSymbol().c_str(), elementNo[(*iter)->getType()->Z]);
       elementNo[(*iter)->getType()->Z] = (elementNo[(*iter)->getType()->Z]+1) % 100;   // confine to two digits
       fprintf(f,
@@ -1354 +1354 @@
              (double)(*iter)->getType()->NoValenceOrbitals,          /* temperature factor */
              "0",            /* segment identifier */
-             (*iter)->getType()->symbol,    /* element symbol */
+             (*iter)->getType()->getSymbol().c_str(),    /* element symbol */
              "0");           /* charge */
       AtomNo++;
@@ -1392 +1392 @@
   AtomNo = 0;
   for (molecule::const_iterator iter = mol->begin(); iter != mol->end(); ++iter) {
-    sprintf(name, "%2s%2d",(*iter)->getType()->symbol, elementNo[(*iter)->getType()->Z]);
+    sprintf(name, "%2s%2d",(*iter)->getType()->getSymbol().c_str(), elementNo[(*iter)->getType()->Z]);
     elementNo[(*iter)->getType()->Z] = (elementNo[(*iter)->getType()->Z]+1) % 100;   // confine to two digits
     fprintf(f,
@@ -1407 +1407 @@
            (double)(*iter)->getType()->NoValenceOrbitals,          /* temperature factor */
            "0",            /* segment identifier */
-           (*iter)->getType()->symbol,    /* element symbol */
+           (*iter)->getType()->getSymbol().c_str(),    /* element symbol */
            "0");           /* charge */
     AtomNo++;
@@ -1452 +1452 @@
     *output << (*iter)->at(0) << "\t" << (*iter)->at(1) << "\t" << (*iter)->at(2) << "\t";
     *output << static_cast<double>((*iter)->getType()->Valence) << "\t";
-    *output << (*iter)->getType()->symbol << "\t";
+    *output << (*iter)->getType()->getSymbol() << "\t";
     for (BondList::iterator runner = (*iter)->ListOfBonds.begin(); runner != (*iter)->ListOfBonds.end(); runner++)
       *output << (*runner)->GetOtherAtom(*iter)->nr << "\t";
@@ -1524 +1524 @@
         *output << (*iter)->at(0) << "\t" << (*iter)->at(1) << "\t" << (*iter)->at(2) << "\t";
         *output << (double)(*iter)->getType()->Valence << "\t";
-        *output << (*iter)->getType()->symbol << "\t";
+        *output << (*iter)->getType()->getSymbol() << "\t";
         for (BondList::iterator runner = (*iter)->ListOfBonds.begin(); runner != (*iter)->ListOfBonds.end(); runner++)
           *output << LocalNotoGlobalNoMap[ (*runner)->GetOtherAtom((*iter))->getId() ] << "\t";
@@ -1586 +1586 @@
     for (MoleculeList::iterator ListRunner = molecules->ListOfMolecules.begin(); ListRunner != molecules->ListOfMolecules.end(); ListRunner++) {
       src[N++] = (*ListRunner)->IndexNr;
-      (*ListRunner)->Translate(&(*ListRunner)->Center);
     }
     mol = World::getInstance().createMolecule();
     mol->SetNameFromFilename(ConfigFileName);
-    molecules->SimpleMultiMerge(mol, src, N);
     //mol->CalculateOrbitals(*this);
     delete[](src);