Changes in src/periodentafel.cpp [112b09:61745cc]

File:

• src/periodentafel.cpp (modified) (12 diffs)

src/periodentafel.cpp

@@ -4 +4 @@
  *
  */
-
-#include "Helpers/MemDebug.hpp"
 
 using namespace std;
@@ -32 +30 @@
 periodentafel::periodentafel()
 {
-  ASSERT(LoadElementsDatabase(new stringstream(elementsDB,ios_base::in)), "General element initialization failed");
-  ASSERT(LoadValenceDatabase(new stringstream(valenceDB,ios_base::in)), "Valence entry of element initialization failed");
-  ASSERT(LoadOrbitalsDatabase(new stringstream(orbitalsDB,ios_base::in)), "Orbitals entry of element initialization failed");
-  ASSERT(LoadHBondAngleDatabase(new stringstream(HbondangleDB,ios_base::in)), "HBond angle entry of element initialization failed");
-  ASSERT(LoadHBondLengthsDatabase(new stringstream(HbonddistanceDB,ios_base::in)), "HBond distance entry of element initialization failed");
+  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");
 };
 
@@ -66 +70 @@
  * \param *pointer element to be removed
  */
-void periodentafel::RemoveElement(element * const pointer)
-{
-  RemoveElement(pointer->getNumber());
+size_t periodentafel::RemoveElement(element * const pointer)
+{
+  return RemoveElement(pointer->getNumber());
 };
 
@@ -74 +78 @@
  * \param Z element to be removed
  */
-void periodentafel::RemoveElement(atomicNumber_t Z)
-{
-  elements.erase(Z);
+size_t periodentafel::RemoveElement(atomicNumber_t Z)
+{
+  return elements.erase(Z);
 };
 
@@ -229 +233 @@
   strncat(filename, STANDARDELEMENTSDB, MAXSTRINGSIZE-strlen(filename));
   input.open(filename);
+  if (!input.fail())
+    DoLog(0) && (Log() << Verbose(0) << "Using " << filename << " as elements database." << endl);
   status = status && LoadElementsDatabase(&input);
+  input.close();
+  input.clear();
 
   // fill valence DB per element
@@ -236 +244 @@
   strncat(filename, STANDARDVALENCEDB, MAXSTRINGSIZE-strlen(filename));
   input.open(filename);
+  if (!input.fail())
+    DoLog(0) && (Log() << Verbose(0) << "Using " << filename << " as valence database." << endl);
   otherstatus = otherstatus && LoadValenceDatabase(&input);
+  input.close();
+  input.clear();
 
   // fill orbitals DB per element
@@ -243 +255 @@
   strncat(filename, STANDARDORBITALDB, MAXSTRINGSIZE-strlen(filename));
   input.open(filename);
+  if (!input.fail())
+    DoLog(0) && (Log() << Verbose(0) << "Using " << filename << " as orbitals database." << endl);
   otherstatus = otherstatus && LoadOrbitalsDatabase(&input);
+  input.close();
+  input.clear();
 
   // fill H-BondAngle DB per element
@@ -250 +266 @@
   strncat(filename, STANDARDHBONDANGLEDB, MAXSTRINGSIZE-strlen(filename));
   input.open(filename);
+  if (!input.fail())
+    DoLog(0) && (Log() << Verbose(0) << "Using " << filename << " as H bond angle database." << endl);
   otherstatus = otherstatus && LoadHBondAngleDatabase(&input);
+  input.close();
+  input.clear();
 
   // fill H-BondDistance DB per element
@@ -257 +277 @@
   strncat(filename, STANDARDHBONDDISTANCEDB, MAXSTRINGSIZE-strlen(filename));
   input.open(filename);
+  if (!input.fail())
+    DoLog(0) && (Log() << Verbose(0) << "Using " << filename << " as H bond length database." << endl);
   otherstatus = otherstatus && LoadHBondLengthsDatabase(&input);
+  input.close();
+  input.clear();
 
   if (!otherstatus){
@@ -274 +298 @@
   bool status = true;
   int counter = 0;
+  pair< std::map<atomicNumber_t,element*>::iterator, bool > InserterTest;
   if (!(*input).fail()) {
     (*input).getline(header1, MAXSTRINGSIZE);
@@ -299 +324 @@
       //(*input) >> ws;
       (*input) >> ws;
-      if (elements.count(neues->Z)) {// if element already present, remove and delete it
-        element * const Elemental = FindElement(neues->Z);
-        ASSERT(Elemental != NULL, "element should be present but is not??");
-        RemoveElement(Elemental);
-        delete(Elemental);
-      }
       //neues->Output((ofstream *)&cout);
-      if ((neues->Z > 0) && (neues->Z < MAX_ELEMENTS)) {
-        DoLog(0) && (Log() << Verbose(0) << " " << neues->symbol);
-        elements[neues->getNumber()] = neues;
+      if ((neues->getNumber() > 0) && (neues->getNumber() < MAX_ELEMENTS)) {
+        if (elements.count(neues->getNumber())) {// if element already present, remove and delete old one (i.e. replace it)
+          //cout << neues->symbol << " is present already." << endl;
+          element * const Elemental = FindElement(neues->getNumber());
+          ASSERT(Elemental != NULL, "element should be present but is not??");
+          *Elemental = *neues;
+        } else {
+          InserterTest = elements.insert(pair <atomicNumber_t,element*> (neues->getNumber(), neues));
+          ASSERT(InserterTest.second, "Could not insert new element into periodentafel on LoadElementsDatabase().");
+        }
+        DoLog(0) && (Log() << Verbose(0) << " " << elements[neues->getNumber()]->symbol);
         counter++;
       } else {
@@ -317 +344 @@
     }
     DoLog(0) && (Log() << Verbose(0) << endl);
-  } else
+  } else {
+    DoeLog(1) && (eLog() << Verbose(1) << "Could not open the database." << endl);
     status = false;
+  }
 
   if (counter == 0)