--- branches/development/src/flucq/FluctuatingChargeObjectiveFunction.cpp	2012/06/05 18:01:50	1740
+++ branches/development/src/flucq/FluctuatingChargeObjectiveFunction.cpp	2013/02/20 15:39:39	1850
@@ -35,7 +35,7 @@
  *                                                                      
  * [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).          
+ * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
  * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
  * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
  */
@@ -52,18 +52,21 @@ namespace OpenMD{
   RealType FluctuatingChargeObjectiveFunction::value(const DynamicVector<RealType>& x) {
     setCoor(x);
     forceMan_->calcForces();
+
     Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
-    return curSnapshot->statData[Stats::ELECTROSTATIC_POTENTIAL];
+    potVec pot = curSnapshot->getLongRangePotentials();
+    potVec exPot = curSnapshot->getExcludedPotentials();  
+  
+    return pot[ELECTROSTATIC_FAMILY] + exPot[ELECTROSTATIC_FAMILY];
   }
   
   void FluctuatingChargeObjectiveFunction::gradient(DynamicVector<RealType>& grad, const DynamicVector<RealType>& x) {
-    int shakeStatus;
     
     setCoor(x);     
     
     forceMan_->calcForces(); 
     fqConstraints_->applyConstraints();
-    
+
     getGrad(grad);      
   }
   
@@ -78,7 +81,10 @@ namespace OpenMD{
     getGrad(grad); 
 
     Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
-    return curSnapshot->statData[Stats::ELECTROSTATIC_POTENTIAL];
+    potVec pot = curSnapshot->getLongRangePotentials();
+    potVec exPot = curSnapshot->getExcludedPotentials();    
+
+    return pot[ELECTROSTATIC_FAMILY] + exPot[ELECTROSTATIC_FAMILY];
   }
   
   void FluctuatingChargeObjectiveFunction::setCoor(const DynamicVector<RealType> &x) const {
@@ -93,7 +99,7 @@ namespace OpenMD{
       
       for (atom = mol->beginFluctuatingCharge(j); atom != NULL;
            atom = mol->nextFluctuatingCharge(j)) {
-        
+       
         atom->setFlucQPos(x[index++]);
       }
     }    
@@ -112,7 +118,7 @@ namespace OpenMD{
 
       for (atom = mol->beginFluctuatingCharge(j); atom != NULL;
            atom = mol->nextFluctuatingCharge(j)) {
-        
+
         grad[index++] = -atom->getFlucQFrc();
       }
     }