--- branches/development/src/nonbonded/EAM.cpp	2011/04/30 02:54:02	1554
+++ branches/development/src/nonbonded/EAM.cpp	2011/06/03 21:39:49	1575
@@ -351,14 +351,15 @@ namespace OpenMD {
     
     if (!initialized_) initialize();
     
-    EAMAtomData data1 = EAMMap[idat.atypes->first];
-    EAMAtomData data2 = EAMMap[idat.atypes->second];
+    EAMAtomData data1 = EAMMap[idat.atypes.first];
+    EAMAtomData data2 = EAMMap[idat.atypes.second];
 
     if ( *(idat.rij) < data1.rcut) 
-      *(idat.rho_i_at_j) = data1.rho->getValueAt( *(idat.rij));
+      *(idat.rho1) += data1.rho->getValueAt( *(idat.rij));
+
 
     if ( *(idat.rij) < data2.rcut) 
-      *(idat.rho_j_at_i) = data2.rho->getValueAt( *(idat.rij));
+      *(idat.rho2) += data2.rho->getValueAt( *(idat.rij));
 
     return;
   }
@@ -373,6 +374,10 @@ namespace OpenMD {
 
     *(sdat.frho) = result.first;
     *(sdat.dfrhodrho) = result.second;
+
+    sdat.pot[METALLIC_FAMILY] += result.first;
+    *(sdat.particlePot) += result.first;
+
     return;
   }
 
@@ -385,17 +390,17 @@ namespace OpenMD {
     
     if ( *(idat.rij) < eamRcut_) {
 
-      EAMAtomData data1 = EAMMap[idat.atypes->first];
-      EAMAtomData data2 = EAMMap[idat.atypes->second];
+      EAMAtomData data1 = EAMMap[idat.atypes.first];
+      EAMAtomData data2 = EAMMap[idat.atypes.second];
 
       // get type-specific cutoff radii
 
       RealType rci = data1.rcut;
       RealType rcj = data2.rcut;
       
-      RealType rha, drha, rhb, drhb;
-      RealType pha, dpha, phb, dphb;
-      RealType phab, dvpdr;
+      RealType rha(0.0), drha(0.0), rhb(0.0), drhb(0.0);
+      RealType pha(0.0), dpha(0.0), phb(0.0), dphb(0.0);
+      RealType phab(0.0), dvpdr(0.0);
       RealType drhoidr, drhojdr, dudr;
       
       if ( *(idat.rij) < rci) {
@@ -403,7 +408,7 @@ namespace OpenMD {
         rha = res.first;
         drha = res.second;
 
-        res = MixingMap[make_pair(idat.atypes->first, idat.atypes->first)].phi->getValueAndDerivativeAt( *(idat.rij) );
+        res = MixingMap[make_pair(idat.atypes.first, idat.atypes.first)].phi->getValueAndDerivativeAt( *(idat.rij) );
         pha = res.first;
         dpha = res.second;
       }
@@ -413,13 +418,10 @@ namespace OpenMD {
         rhb = res.first;
         drhb = res.second;
 
-        res = MixingMap[make_pair(idat.atypes->second, idat.atypes->second)].phi->getValueAndDerivativeAt( *(idat.rij) );
+        res = MixingMap[make_pair(idat.atypes.second, idat.atypes.second)].phi->getValueAndDerivativeAt( *(idat.rij) );
         phb = res.first;
         dphb = res.second;
       }
-
-      phab = 0.0;
-      dvpdr = 0.0;
 
       switch(mixMeth_) {
       case eamJohnson:
@@ -429,6 +431,8 @@ namespace OpenMD {
           dvpdr = dvpdr + 0.5*((rhb/rha)*dpha + 
                                pha*((drhb/rha) - (rhb*drha/rha/rha)));
         }
+          
+          
 
         if ( *(idat.rij) < rcj) {
           phab = phab + 0.5 * (rha / rhb) * phb;
@@ -439,7 +443,7 @@ namespace OpenMD {
         break;
 
       case eamDaw:
-        res = MixingMap[*(idat.atypes)].phi->getValueAndDerivativeAt( *(idat.rij));
+        res = MixingMap[idat.atypes].phi->getValueAndDerivativeAt( *(idat.rij));
         phab = res.first;
         dvpdr = res.second;
 
@@ -463,21 +467,21 @@ namespace OpenMD {
 
       *(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.
-     
-      *(idat.fshift1) = data1.F->getValueAt( *(idat.rho1) - rhb );
-      *(idat.fshift2) = data1.F->getValueAt( *(idat.rho2) - rha );
+      // 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.F->getValueAt( *(idat.rho2) - rha ) 
+        - *(idat.frho2);
+
+      *(idat.particlePot2) += data1.F->getValueAt( *(idat.rho1) - rhb) 
+        - *(idat.frho1);
+
       idat.pot[METALLIC_FAMILY] += phab;
 
       *(idat.vpair) += phab;