--- trunk/OOPSE/libmdtools/Exclude.cpp	2003/03/26 20:45:07	408
+++ trunk/OOPSE/libmdtools/Exclude.cpp	2004/04/12 20:32:20	1097
@@ -1,26 +1,101 @@
-#include <cstdlib>
+#include <iostream>
+#include <stdlib.h>
 
 #include "Exclude.hpp"
 
-double* Exclude::exPair;
+Exclude* Exclude::_instance = 0;
 
-Exclude::Exclude( int theIndex ){
+Exclude* Exclude::Instance() {
+  if (_instance == 0) {
+    _instance = new Exclude;
+  }
+  return _instance;
+}
+
+Exclude::Exclude(){   
+  exPairs = NULL;
+  newFortranArrayNeeded = 1;
+}
+
+Exclude::~Exclude() {
+  if (exPairs != NULL) {
+    delete[] exPairs;
+  }
+  delete _instance;
+}
   
-  exI = index*2;
-  exJ = index*2 + 1;
+int* Exclude::getFortranArray(){
+  
+  set<pair<int, int> >::iterator  i;
+  int j;
+
+  if (newFortranArrayNeeded != 0) {
+    delete[] exPairs;
+    exPairs = new int[2*getSize()];  
+    j = 0;
+    for(i = excludeSet.begin(); i != excludeSet.end(); ++i) {   
+      exPairs[j] = (*i).first;
+      j++;
+      exPairs[j] = (*i).second;
+      j++;
+    }
+    newFortranArrayNeeded = 0;
+  }
+ 
+  return exPairs;
 }
 
-void Exclude::createArray( int nExcludes ){
 
-  exPair = new int[nExcludes*2];
+void Exclude::addPair(int i, int j) {
+  
+  if (!hasPair(i, j)) {
+ 
+    if (i != j) {
+      
+      if (i < j) 
+        excludeSet.insert(make_pair(i, j));
+      else 
+        excludeSet.insert(make_pair(j, i));
+    }
+
+    newFortranArrayNeeded = 1;
+  }
+
 }
 
-void destroyArray( void ){
-  delete[] exPair;
+
+void Exclude::printMe( void ){
+
+  set<pair<int, int> >::iterator  i;
+  int index;
+  
+  index = 0;
+  for(i = excludeSet.begin(); i != excludeSet.end(); ++i) {   
+
+    std::cerr << "exclude[" << index << "] i, j: " << (*i).first << " - " << (*i).second << "\n";
+    index++;
+  
+  }  
 }
 
-void Exclude::setPair( int i, int j ){
+int Exclude::hasPair(int i, int j) {
 
-  exPair[exI] = i;
-  exPair[exJ] = j;
+  set<pair<int, int> >::iterator  position;
+
+  if (i != j) {   
+    if (i < j) 
+      position = excludeSet.find(make_pair(i, j));
+    else 
+      position = excludeSet.find(make_pair(j, i));
+
+    if (position != excludeSet.end()) 
+      return 1;
+    else
+      return 0;
+  } else 
+    return 0;
 }
+
+int Exclude::getSize() {
+  return excludeSet.size();
+}