--- branches/development/src/nonbonded/InteractionManager.hpp	2010/10/02 19:53:32	1502
+++ branches/development/src/nonbonded/InteractionManager.hpp	2011/06/08 16:05:07	1576
@@ -44,7 +44,6 @@
 
 #include "brains/SimInfo.hpp"
 #include "types/AtomType.hpp"
-#include "UseTheForce/ForceField.hpp"
 #include "nonbonded/LJ.hpp"
 #include "nonbonded/GB.hpp"
 #include "nonbonded/Sticky.hpp"
@@ -52,94 +51,57 @@
 #include "nonbonded/SC.hpp"
 #include "nonbonded/Morse.hpp"
 #include "nonbonded/Electrostatic.hpp"
+#include "nonbonded/MAW.hpp"
+#include "nonbonded/SwitchingFunction.hpp"
 
 using namespace std;
 
 namespace OpenMD {
+
   /**
    * @class InteractionManager InteractionManager is responsible for
-   * keeping track of the non-bonded interactions (C++) and providing
-   * an interface to the low-level loop (Fortran). 
+   * keeping track of the non-bonded interactions (C++)
    */
   class InteractionManager {
 
   public:
-    static InteractionManager* Instance();
-    static void setForceField(ForceField *ff) {forceField_ = ff;};    
+    InteractionManager();
+    ~InteractionManager();
+    void setSimInfo(SimInfo* info) {info_ = info;} 
+    void initialize();
 
-    static void doPrePair(AtomType* atype1,
-                          AtomType* atype2,
-                          RealType rij,
-                          RealType &rho_i_at_j,
-                          RealType &rho_j_at_i);
-
-    static void doPreForce(AtomType* atype,
-                           RealType rho,      
-                           RealType &frho,
-                           RealType &dfrhodrho);
-
-    static void doSkipCorrection(AtomType* atype1,       
-                                 AtomType* atype2,
-                                 Vector3d d,
-                                 RealType rij,
-                                 RealType &skippedCharge1,
-                                 RealType &skippedCharge2,
-                                 RealType sw,
-                                 RealType electroMult,
-                                 RealType &pot,
-                                 RealType &vpair,
-                                 Vector3d &f1,
-                                 Mat3x3d eFrame1,
-                                 Mat3x3d eFrame2,
-                                 Vector3d &t1,
-                                 Vector3d &t2);
-    
-    static void doSelfCorrection(AtomType* atype,
-                                 Mat3x3d eFrame,
-                                 RealType skippedCharge,
-                                 RealType &pot,
-                                 Vector3d &t);
-
-    static RealType getCutoff();
-
     // Fortran support routines
 
-    static void do_prepair(int *atid1, int *atid2, RealType *rij, RealType *rho_i_at_j, RealType *rho_j_at_i);
-    static void do_preforce(int *atid, RealType *rho, RealType *frho, RealType *dfrhodrho);
-    static void do_pair(int *atid1, int *atid2, RealType *d, RealType *r, RealType *r2, RealType *rcut, RealType *sw, RealType *vdwMult,RealType *electroMult, RealType *pot, RealType *vpair, RealType *f1, RealType *eFrame1, RealType *eFrame2, RealType *A1, RealType *A2, RealType *t1, RealType *t2, RealType *rho1, RealType *rho2, RealType *dfrho1, RealType *dfrho2, RealType *fshift1, RealType *fshift2);    
-    static void do_skip_correction(int *atid1, int *atid2, RealType *d, RealType *r, RealType *skippedCharge1, RealType *skippedCharge2, RealType *sw, RealType *electroMult, RealType *pot, RealType *vpair, RealType *f1, RealType *eFrame1, RealType *eFrame2, RealType *t1, RealType *t2);
-    static void do_self_correction(int *atid, RealType *eFrame, RealType *skippedCharge, RealType *pot, RealType *t);
-   
+    void doPrePair(InteractionData idat);
+    void doPreForce(SelfData sdat);
+    void doPair(InteractionData idat);    
+    void doSkipCorrection(InteractionData idat);
+    void doSelfCorrection(SelfData sdat);
+    RealType getSuggestedCutoffRadius(int *atid1);   
+    RealType getSuggestedCutoffRadius(AtomType *atype);
     
   private:
-    virtual ~InteractionManager() { }
-    // singleton pattern, prevent reconstruction
-    InteractionManager() { }
-    InteractionManager(InteractionManager const&) {};
-    InteractionManager& operator=(InteractionManager const&) {};
-    static InteractionManager* _instance; 
+    bool initialized_; 
 
-    static void initialize();
-    static bool initialized_; 
+    void setupElectrostatics();
 
-    static ForceField* forceField_;
-    static LJ* lj_;
-    static GB* gb_;
-    static Sticky* sticky_;
-    static EAM* eam_;
-    static SC* sc_;
-    static Morse* morse_;
-    static Electrostatic* electrostatic_;
-
-    static map<int, AtomType*> typeMap_;
+    SimInfo* info_;
+    LJ* lj_;
+    GB* gb_;
+    Sticky* sticky_;
+    EAM* eam_;
+    SC* sc_;
+    Morse* morse_;
+    Electrostatic* electrostatic_;
+    MAW* maw_;
+    
+    map<int, AtomType*> typeMap_;
     /**
      * 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.
      */
-    static map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > interactions_;
-    
-
+    map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > interactions_;    
   };
 }
 #endif