--- branches/development/src/nonbonded/InteractionManager.hpp	2011/11/22 20:38:56	1665
+++ trunk/src/nonbonded/InteractionManager.hpp	2013/08/07 15:24:16	1925
@@ -35,7 +35,7 @@
  *                                                                      
  * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
  * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
- * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
+ * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
  * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
  * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
  */
@@ -61,26 +61,27 @@ namespace OpenMD {
 namespace OpenMD {
 
   /**
-   * @class InteractionManager InteractionManager is responsible for
+   * @class InteractionManager 
+   * InteractionManager is responsible for
    * keeping track of the non-bonded interactions (C++)
    */
   class InteractionManager {
 
   public:
     InteractionManager();
-    ~InteractionManager();
+    virtual ~InteractionManager();
     void setSimInfo(SimInfo* info) {info_ = info;} 
     void initialize();
 
     // Fortran support routines
 
-    void doPrePair(InteractionData idat);
-    void doPreForce(SelfData sdat);
-    void doPair(InteractionData idat);    
-    void doSkipCorrection(InteractionData idat);
-    void doSelfCorrection(SelfData sdat);
+    void doPrePair(InteractionData &idat);
+    void doPreForce(SelfData &sdat);
+    void doPair(InteractionData &idat);    
+    void doSkipCorrection(InteractionData &idat);
+    void doSelfCorrection(SelfData &sdat);
+    void doReciprocalSpaceSum(RealType &recipPot);
     void setCutoffRadius(RealType rCut);
-    void setSwitchingRadius(RealType rSwitch);
     RealType getSuggestedCutoffRadius(int *atid1);   
     RealType getSuggestedCutoffRadius(AtomType *atype);
     
@@ -102,11 +103,21 @@ namespace OpenMD {
     
     map<int, AtomType*> typeMap_;
     /**
-     * Each pair of atom types can have multiple interactions, so the 
+     * Each pair of atom types can have multiple interactions, so the
      * natural data structures are a map between the pair, and a set
-     * of non-bonded interactions.
+     * of non-bonded interactions:
+     *
+     *  map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > interactions_;
+     *
+     * Pair creation turns out to be inefficient, and map searching
+     * isn't necessary.  Instead of AtomType* sort keys, we now use
+     * the AtomType idents (atids) which are ints to access the vector
+     * locations.  iHash_ contains largely the same information as
+     * interactions_, but in a way that doesn't require a set iterator
+     * inside the main pair loop.
      */
-    map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > interactions_;    
+    vector<vector<set<NonBondedInteraction*> > > interactions_;
+    vector<vector<int> > iHash_;
   };
 }
 #endif