Changes in src/periodentafel.cpp [745a85:49e1ae]

File:

• src/periodentafel.cpp (modified) (20 diffs)

src/periodentafel.cpp

@@ -10 +10 @@
 #include <fstream>
 #include <cstring>
-#include <cassert>
 
 #include "element.hpp"
@@ -19 +18 @@
 #include "verbose.hpp"
 
-using namespace std;
-
 /************************************* Functions for class periodentafel ***************************/
 
@@ -26 +23 @@
  * Initialises start and end of list and resets periodentafel::checkliste to false.
  */
-periodentafel::periodentafel()
-{};
+periodentafel::periodentafel() : start(new element), end(new element)
+{
+  start->previous = NULL;
+  start->next = end;
+  end->previous = start;
+  end->next = NULL;
+};
 
 /** destructor for class periodentafel
@@ -35 +37 @@
 {
   CleanupPeriodtable();
+  delete(end);
+  delete(start);
 };
 
@@ -41 +45 @@
  * \return true - succeeded, false - does not occur
  */
-periodentafel::iterator periodentafel::AddElement(element * const pointer)
-{
-  atomicNumber_t Z = pointer->getNumber();
-  assert(!elements.count(Z));
+bool periodentafel::AddElement(element * const pointer)
+{
   pointer->sort = &pointer->Z;
-  if (pointer->getNumber() < 1 && pointer->getNumber() >= MAX_ELEMENTS)
+  if (pointer->Z < 1 && pointer->Z >= MAX_ELEMENTS)
     Log() << Verbose(0) << "Invalid Z number!\n";
-  pair<iterator,bool> res = elements.insert(pair<atomicNumber_t,element*>(Z,pointer));
-  return res.first;
+  return add(pointer, end);
 };
 
@@ -56 +57 @@
  * \return true - succeeded, false - element not found
  */
-void periodentafel::RemoveElement(element * const pointer)
-{
-  atomicNumber_t Z = pointer->getNumber();
-  elements.erase(Z);
+bool periodentafel::RemoveElement(element * const pointer)
+{
+  return remove(pointer, start, end);
 };
 
@@ -65 +65 @@
  * \return true - succeeded, false - does not occur
  */
-void periodentafel::CleanupPeriodtable()
-{
-  for(iterator iter=elements.begin();iter!=elements.end();++iter){
-    delete(*iter).second;
-  }
-  elements.clear();
+bool periodentafel::CleanupPeriodtable()
+{
+  return cleanup(start,end);
 };
 
@@ -78 +75 @@
  * \return pointer to element or NULL if not found
  */
-const element * periodentafel::FindElement(atomicNumber_t Z) const
-{
-  const_iterator res = elements.find(Z);
-  return res!=elements.end()?((*res).second):0;
+element * const periodentafel::FindElement(const int Z) const
+{
+  element *walker = find(&Z, start,end);
+  return(walker);
 };
 
@@ -89 +86 @@
  * \return pointer to element
  */
-const element * periodentafel::FindElement(const char * const shorthand) const
-{
-  element *res = 0;
-  for(const_iterator iter=elements.begin();iter!=elements.end();++iter) {
-    if((*iter).second->getSymbol() == shorthand){
-      res = (*iter).second;
-      break;
-    }
+element * const periodentafel::FindElement(const char * const shorthand) const
+{
+  element *walker =  periodentafel::start;
+  while (walker->next != periodentafel::end) {
+    walker = walker->next;
+    if (strncmp(walker->symbol, shorthand, 3) == 0)
+      return(walker);
   }
-  return res;
+  return (NULL);
 };
 
 /** Asks for element number and returns pointer to element
  */
-const element * periodentafel::AskElement() const
-{
-  const element *walker = NULL;
+element * const periodentafel::AskElement() const
+{
+  element *walker = NULL;
   int Z;
   do {
@@ -118 +114 @@
  * \return pointer to either present or newly created element
  */
-const element * periodentafel::EnterElement()
-{
-  const element *res = NULL;
-  atomicNumber_t Z = 0;
+element * const periodentafel::EnterElement()
+{
+  element *walker = NULL;
+  int Z = -1;
   Log() << Verbose(0) << "Atomic number: " << Z << endl;
   cin >> Z;
-  res = FindElement(Z);
-  if (!res) {
-    // TODO: make this using the constructor
-    element *tmp;
+  walker = FindElement(Z);
+  if (walker == NULL) {
     Log() << Verbose(0) << "Element not found in database, please enter." << endl;
-    tmp = new element;
-    tmp->Z = Z;
+    walker = new element;
+    walker->Z = Z;
     Log() << Verbose(0) << "Mass: " << endl;
-    cin >> tmp->mass;
+    cin >> walker->mass;
     Log() << Verbose(0) << "Name [max 64 chars]: " << endl;
-    cin >> tmp->name;
+    cin >> walker->name;
     Log() << Verbose(0) << "Short form [max 3 chars]: " << endl;
-    cin >> tmp->symbol;
-    AddElement(tmp);
-    res = tmp;
+    cin >> walker->symbol;
+    periodentafel::AddElement(walker);
   }
-  return res;
-};
-
-
-/******************** Access to iterators ****************************/
-periodentafel::const_iterator periodentafel::begin(){
-  return elements.begin();
-}
-
-periodentafel::const_iterator periodentafel::end(){
-  return elements.end();
-}
-
-periodentafel::reverse_iterator periodentafel::rbegin(){
-  return reverse_iterator(elements.end());
-}
-
-periodentafel::reverse_iterator periodentafel::rend(){
-  return reverse_iterator(elements.begin());
-}
+  return(walker);
+};
 
 /** Prints period table to given stream.
  * \param output stream
  */
-bool periodentafel::Output(ostream * const output) const
+bool periodentafel::Output(ofstream * const output) const
 {
   bool result = true;
+  element *walker = start;
   if (output != NULL) {
-    for(const_iterator iter=elements.begin(); iter !=elements.end();++iter){
-      result = result && (*iter).second->Output(output);
+    while (walker->next != end) {
+      walker = walker->next;
+      result = result && walker->Output(output);
     }
     return result;
@@ -180 +157 @@
  * \param *checkliste elements table for this molecule
  */
-bool periodentafel::Checkout(ostream * const output, const int * const checkliste) const
-{
+bool periodentafel::Checkout(ofstream * const output, const int * const checkliste) const
+{
+  element *walker = start;
   bool result = true;
   int No = 1;
@@ -188 +166 @@
     *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]);
+    while (walker->next != end) {
+      walker = walker->next;
+      if ((walker != NULL) && (walker->Z > 0) && (walker->Z < MAX_ELEMENTS) && (checkliste[walker->Z])) {
+        walker->No = No;
+        result = result && walker->Checkout(output, No++, checkliste[walker->Z]);
       }
     }
@@ -205 +184 @@
 {
   ifstream infile;
+  double tmp;
   element *ptr;
-  map<atomicNumber_t,element*> parsedElems;
   bool status = true;
   bool otherstatus = true;
@@ -244 +223 @@
       //neues->Output((ofstream *)&cout);
       if ((neues->Z > 0) && (neues->Z < MAX_ELEMENTS))
-        parsedElems[neues->getNumber()] = neues;
+        periodentafel::AddElement(neues);
       else {
         Log() << Verbose(0) << "Could not parse element: ";
@@ -264 +243 @@
   if (infile != NULL) {
     while (!infile.eof()) {
-      atomicNumber_t Z;
-      infile >> Z;
-      infile >> ws;
-      infile >> parsedElems[Z]->Valence;
+      infile >> tmp;
+      infile >> ws;
+      infile >> FindElement((int)tmp)->Valence;
       infile >> ws;
       //Log() << Verbose(3) << "Element " << (int)tmp << " has " << FindElement((int)tmp)->Valence << " valence electrons." << endl;
@@ -283 +261 @@
   if (infile != NULL) {
     while (!infile.eof()) {
-      atomicNumber_t Z;
-      infile >> Z;
-      infile >> ws;
-      infile >> parsedElems[Z]->NoValenceOrbitals;
+      infile >> tmp;
+      infile >> ws;
+      infile >> FindElement((int)tmp)->NoValenceOrbitals;
       infile >> ws;
       //Log() << Verbose(3) << "Element " << (int)tmp << " has " << FindElement((int)tmp)->NoValenceOrbitals << " number of singly occupied valence orbitals." << endl;
@@ -302 +279 @@
   if (infile != NULL) {
     while (!infile.eof()) {
-      atomicNumber_t Z;
-      infile >> Z;
-      ptr = parsedElems[Z];
+      infile >> tmp;
+      ptr = FindElement((int)tmp);
       infile >> ws;
       infile >> ptr->HBondDistance[0];
@@ -324 +300 @@
   if (infile != NULL) {
     while (!infile.eof()) {
-      atomicNumber_t Z;
-      infile >> Z;
-      ptr = parsedElems[Z];
+      infile >> tmp;
+      ptr = FindElement((int)tmp);
       infile >> ws;
       infile >> ptr->HBondAngle[0];
@@ -338 +313 @@
     otherstatus = false;
 
-  if (otherstatus){
-    map<atomicNumber_t,element*>::iterator iter;
-    for(iter=parsedElems.begin();iter!=parsedElems.end();++iter){
-      AddElement((*iter).second);
-    }
-  }
-  else{
+  if (!otherstatus)
     eLog() << Verbose(2) << "Something went wrong while parsing the other databases!" << endl;
-    map<atomicNumber_t,element*>::iterator iter;
-    for(iter=parsedElems.begin();iter!=parsedElems.end();++iter){
-      AddElement((*iter).second);
-    }
-  }
 
   return status;
@@ -370 +334 @@
     f << header1 << endl;
     f << header2 << endl;
-    for(const_iterator iter=elements.begin();iter!=elements.end();++iter){
-         result = result && (*iter).second->Output(&f);
+    element *walker = periodentafel::start;
+    while (walker->next != periodentafel::end) {
+      walker = walker->next;
+      result = result && walker->Output(&f);
     }
     f.close();