--- branches/development/src/nonbonded/SC.cpp	2010/10/02 19:53:32	1502
+++ branches/development/src/nonbonded/SC.cpp	2011/04/08 21:25:19	1545
@@ -302,46 +302,46 @@ 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;
+    if (idat.rij < rcij) {
+      idat.rho_i_at_j = mixer.phi->getValueAt(idat.rij);
+      idat.rho_j_at_i = idat.rho_i_at_j;
     } else {
-      ddat.rho_i_at_j = 0.0;
-      ddat.rho_j_at_i = 0.0;
+      idat.rho_i_at_j = 0.0;
+      idat.rho_j_at_i = 0.0;
     }
 
     return;
   }
 
-  void SC::calcFunctional(FunctionalData fdat) {
+  void SC::calcFunctional(SelfData &sdat) {
 
     if (!initialized_) initialize();
 
-    SCAtomData data1 = SCMap[fdat.atype];
+    SCAtomData data1 = SCMap[sdat.atype];
     
-    fdat.frho = - data1.c * data1.epsilon * sqrt(fdat.rho);
-    fdat.dfrhodrho = 0.5 * fdat.frho / fdat.rho;
+    sdat.frho = - data1.c * data1.epsilon * sqrt(sdat.rho);
+    sdat.dfrhodrho = 0.5 * sdat.frho / sdat.rho;
     
     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;
 
@@ -359,7 +359,7 @@ namespace OpenMD {
       RealType dvpdr = res.second;
       
       RealType pot_temp = vptmp - vcij;
-      idat.vpair += pot_temp;
+      idat.vpair[3] += pot_temp;
       
       RealType dudr = drhodr * (idat.dfrho1 + idat.dfrho2) + dvpdr;
       
@@ -380,9 +380,22 @@ namespace OpenMD {
       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[3] += 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;
+    }
+  }
 }