--- branches/development/src/nonbonded/SC.cpp	2010/10/02 19:53:32	1502
+++ branches/development/src/nonbonded/SC.cpp	2011/06/21 06:34:35	1586
@@ -302,87 +302,102 @@ namespace OpenMD {
     return;
   }
 
-  void SC::calcDensity(DensityData ddat) {
+  void SC::calcDensity(InteractionData &idat) {
     
     if (!initialized_) initialize();
     
-    SCInteractionData mixer = MixingMap[make_pair(ddat.atype1, ddat.atype2)];
+    SCInteractionData mixer = MixingMap[ idat.atypes ];
 
     RealType rcij = mixer.rCut;
-
-    if (ddat.rij < rcij) {
-      ddat.rho_i_at_j = mixer.phi->getValueAt(ddat.rij);
-      ddat.rho_j_at_i = ddat.rho_i_at_j;
-    } else {
-      ddat.rho_i_at_j = 0.0;
-      ddat.rho_j_at_i = 0.0;
-    }
 
+    if ( *(idat.rij)  < rcij) {
+      RealType rho = mixer.phi->getValueAt( *(idat.rij) );
+      *(idat.rho1) += rho;
+      *(idat.rho2) += rho;
+    } 
+    
     return;
   }
 
-  void SC::calcFunctional(FunctionalData fdat) {
+  void SC::calcFunctional(SelfData &sdat) {
 
     if (!initialized_) initialize();
 
-    SCAtomData data1 = SCMap[fdat.atype];
-    
-    fdat.frho = - data1.c * data1.epsilon * sqrt(fdat.rho);
-    fdat.dfrhodrho = 0.5 * fdat.frho / fdat.rho;
+    SCAtomData data1 = SCMap[sdat.atype];
+   
+    RealType u = - data1.c * data1.epsilon * sqrt( *(sdat.rho) );
+    *(sdat.frho) = u;
+    *(sdat.dfrhodrho) = 0.5 * *(sdat.frho) / *(sdat.rho);
+
+    (*(sdat.pot))[METALLIC_FAMILY] += u;
+    *(sdat.particlePot) += u;
     
     return;
   }
   
  
-  void SC::calcForce(InteractionData idat) {
+  void SC::calcForce(InteractionData &idat) {
     
     if (!initialized_) initialize();
     
-    SCAtomData data1 = SCMap[idat.atype1];
-    SCAtomData data2 = SCMap[idat.atype2];
+    SCAtomData data1 = SCMap[idat.atypes.first];
+    SCAtomData data2 = SCMap[idat.atypes.second];
 
-    SCInteractionData mixer = MixingMap[make_pair(idat.atype1, idat.atype2)];
+    SCInteractionData mixer = MixingMap[idat.atypes];
 
     RealType rcij = mixer.rCut;
 
-    if (idat.rij < rcij) {
+    if ( *(idat.rij)  < rcij) {
       RealType vcij = mixer.vCut;
       
       pair<RealType, RealType> res;
       
-      res = mixer.phi->getValueAndDerivativeAt(idat.rij);
+      res = mixer.phi->getValueAndDerivativeAt( *(idat.rij) );
       RealType rhtmp = res.first;
       RealType drhodr = res.second;
       
-      res = mixer.V->getValueAndDerivativeAt(idat.rij);
+      res = mixer.V->getValueAndDerivativeAt( *(idat.rij) );
       RealType vptmp = res.first;
       RealType dvpdr = res.second;
       
       RealType pot_temp = vptmp - vcij;
-      idat.vpair += pot_temp;
-      
-      RealType dudr = drhodr * (idat.dfrho1 + idat.dfrho2) + dvpdr;
+      *(idat.vpair) += pot_temp;
       
-      idat.f1 += idat.d * dudr / idat.rij;
+      RealType dudr = drhodr * ( *(idat.dfrho1) + *(idat.dfrho2) ) + dvpdr;
+      
+      *(idat.f1) += *(idat.d) * dudr / *(idat.rij) ;
         
-      // particle_pot is the difference between the full potential 
-      // and the full potential without the presence of a particular
+      // particlePot is the difference between the full potential and
+      // the full potential without the presence of a particular
       // particle (atom1).
       //
-      // This reduces the density at other particle locations, so
-      // we need to recompute the density at atom2 assuming atom1
-      // didn't contribute.  This then requires recomputing the
-      // density functional for atom2 as well.
-      //
-      // Most of the particle_pot heavy lifting comes from the
-      // pair interaction, and will be handled by vpair.
+      // This reduces the density at other particle locations, so we
+      // need to recompute the density at atom2 assuming atom1 didn't
+      // contribute.  This then requires recomputing the density
+      // functional for atom2 as well.
+           
+      *(idat.particlePot1) -= data2.c * data2.epsilon * 
+        sqrt( *(idat.rho2) - rhtmp) + *(idat.frho2);
+
+      *(idat.particlePot2) -= data1.c * data1.epsilon * 
+        sqrt( *(idat.rho1) - rhtmp) + *(idat.frho1);
       
-      idat.fshift1 = - data1.c * data1.epsilon * sqrt(idat.rho1 - rhtmp);
-      idat.fshift2 = - data2.c * data2.epsilon * sqrt(idat.rho2 - rhtmp);
-      
-      idat.pot += pot_temp;
+      (*(idat.pot))[METALLIC_FAMILY] += pot_temp;
     }
       
     return;    
   }
+
+  RealType SC::getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes) {
+    if (!initialized_) initialize();   
+
+    map<pair<AtomType*, AtomType*>, SCInteractionData>::iterator it;
+    it = MixingMap.find(atypes);
+    if (it == MixingMap.end()) 
+      return 0.0;
+    else  {
+      SCInteractionData mixer = (*it).second;
+      return mixer.rCut;
+    }
+  }
 }