Changes in src/periodentafel.cpp [61745cc:389cc8]

File:

• src/periodentafel.cpp (modified) (7 diffs)

src/periodentafel.cpp

@@ -4 +4 @@
  *
  */
+
+#include "Helpers/MemDebug.hpp"
 
 using namespace std;
@@ -30 +32 @@
 periodentafel::periodentafel()
 {
-  bool status = true;
-  status = LoadElementsDatabase(new stringstream(elementsDB,ios_base::in));
-  ASSERT(status,  "General element initialization failed");
-  status = LoadValenceDatabase(new stringstream(valenceDB,ios_base::in));
-  ASSERT(status, "Valence entry of element initialization failed");
-  status = LoadOrbitalsDatabase(new stringstream(orbitalsDB,ios_base::in));
-  ASSERT(status, "Orbitals entry of element initialization failed");
-  status = LoadHBondAngleDatabase(new stringstream(HbondangleDB,ios_base::in));
-  ASSERT(status, "HBond angle entry of element initialization failed");
-  status = LoadHBondLengthsDatabase(new stringstream(HbonddistanceDB,ios_base::in));
-  ASSERT(status, "HBond distance entry of element initialization failed");
+  {
+    stringstream input(elementsDB,ios_base::in);
+    bool status = LoadElementsDatabase(&input);
+    ASSERT(status,  "General element initialization failed");
+  }
+  {
+    stringstream input(valenceDB,ios_base::in);
+    bool status = LoadValenceDatabase(&input);
+    ASSERT(status, "Valence entry of element initialization failed");
+  }
+  {
+    stringstream input(orbitalsDB,ios_base::in);
+    bool status = LoadOrbitalsDatabase(&input);
+    ASSERT(status, "Orbitals entry of element initialization failed");
+  }
+  {
+    stringstream input(HbondangleDB,ios_base::in);
+    bool status = LoadHBondAngleDatabase(&input);
+    ASSERT(status, "HBond angle entry of element initialization failed");
+  }
+  {
+    stringstream input(HbonddistanceDB,ios_base::in);
+    bool status = LoadHBondLengthsDatabase(&input);
+    ASSERT(status, "HBond distance entry of element initialization failed");
+  }
 };
 
@@ -109 +125 @@
  * \return pointer to element
  */
-element * const periodentafel::FindElement(const char * const shorthand) const
+element * const periodentafel::FindElement(const string &shorthand) const
 {
   element *res = 0;
@@ -195 +211 @@
 };
 
-/** Prints period table to given stream.
- * \param *output output stream
- * \param *checkliste elements table for this molecule
- */
-bool periodentafel::Checkout(ostream * const output, const int * const checkliste) const
-{
-  bool result = true;
-  int No = 1;
-
-  if (output != NULL) {
-    *output << "# Ion type data (PP = PseudoPotential, Z = atomic number)" << endl;
-    *output << "#Ion_TypeNr.\tAmount\tZ\tRGauss\tL_Max(PP)L_Loc(PP)IonMass\t# chemical name, symbol" << endl;
-    for(const_iterator iter=elements.begin(); iter!=elements.end();++iter){
-      if (((*iter).first < MAX_ELEMENTS) && (checkliste[(*iter).first])) {
-        (*iter).second->No = No;
-        result = result && (*iter).second->Checkout(output, No++, checkliste[(*iter).first]);
-      }
-    }
-    return result;
-  } else
-    return false;
-};
-
 /** Loads element list from file.
  * \param *path to to standard file names
@@ -331 +324 @@
           ASSERT(Elemental != NULL, "element should be present but is not??");
           *Elemental = *neues;
+          delete(neues);
+          neues = Elemental;
         } else {
           InserterTest = elements.insert(pair <atomicNumber_t,element*> (neues->getNumber(), neues));
@@ -371 +366 @@
       (*input) >> elements[Z]->Valence;
       (*input) >> ws;
-      //Log() << Verbose(3) << "Element " << (int)tmp << " has " << FindElement((int)tmp)->Valence << " valence electrons." << endl;
+      //Log() << Verbose(3) << "Element " << Z << " has " << FindElement(Z)->Valence << " valence electrons." << endl;
     }
     return true;
@@ -394 +389 @@
       (*input) >> elements[Z]->NoValenceOrbitals;
       (*input) >> ws;
-      //Log() << Verbose(3) << "Element " << (int)tmp << " has " << FindElement((int)tmp)->NoValenceOrbitals << " number of singly occupied valence orbitals." << endl;
+      //Log() << Verbose(3) << "Element " << Z << " has " << FindElement(Z)->NoValenceOrbitals << " number of singly occupied valence orbitals." << endl;
     }
     return true;