--- branches/development/src/nonbonded/SC.cpp	2011/04/08 21:25:19	1545
+++ branches/development/src/nonbonded/SC.cpp	2011/11/22 20:38:56	1665
@@ -36,7 +36,8 @@
  * [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).          
- * [4]  Vardeman & Gezelter, in progress (2009).                        
+ * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
+ * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
  */
 
 #include <stdio.h>
@@ -306,18 +307,16 @@ namespace OpenMD {
     
     if (!initialized_) initialize();
     
-    SCInteractionData mixer = MixingMap[idat.atypes];
+    SCInteractionData mixer = MixingMap[ idat.atypes ];
 
     RealType rcij = mixer.rCut;
 
-    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 {
-      idat.rho_i_at_j = 0.0;
-      idat.rho_j_at_i = 0.0;
-    }
-
+    if ( *(idat.rij)  < rcij) {
+      RealType rho = mixer.phi->getValueAt( *(idat.rij) );
+      *(idat.rho1) += rho;
+      *(idat.rho2) += rho;
+    } 
+    
     return;
   }
 
@@ -326,10 +325,14 @@ namespace OpenMD {
     if (!initialized_) initialize();
 
     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;
     
-    sdat.frho = - data1.c * data1.epsilon * sqrt(sdat.rho);
-    sdat.dfrhodrho = 0.5 * sdat.frho / sdat.rho;
-    
     return;
   }
   
@@ -345,42 +348,42 @@ namespace OpenMD {
 
     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[3] += 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[3] += pot_temp;
+      (*(idat.pot))[METALLIC_FAMILY] += pot_temp;
     }
       
     return;