--- branches/development/src/flucq/FluctuatingChargePropagator.cpp	2012/07/07 03:59:27	1768
+++ trunk/src/flucq/FluctuatingChargePropagator.cpp	2013/07/19 21:25:45	1908
@@ -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).
  */
@@ -59,9 +59,15 @@ namespace OpenMD {
     info_(info), hasFlucQ_(false), forceMan_(NULL) {
     
     Globals* simParams = info_->getSimParams();
-    fqParams_ = simParams->getFluctuatingChargeParameters();
+    fqParams_ = simParams->getFluctuatingChargeParameters();    
+    fqConstraints_ = new FluctuatingChargeConstraints(info_);
+    fqConstraints_->setConstrainRegions( fqParams_->getConstrainRegions() );
   }
 
+  FluctuatingChargePropagator::~FluctuatingChargePropagator() {
+    if (fqConstraints_ != NULL) delete fqConstraints_;
+  }
+
   void FluctuatingChargePropagator::setForceManager(ForceManager* forceMan) {
     forceMan_ = forceMan;
   }
@@ -71,7 +77,6 @@ namespace OpenMD {
     if (info_->usesFluctuatingCharges()) {
       if (info_->getNFluctuatingCharges() > 0) {
         hasFlucQ_ = true;
-	fqConstraints_ = new FluctuatingChargeConstraints(info_);        
       }
     }
 
@@ -91,14 +96,19 @@ namespace OpenMD {
       }
     }
     
-    fqConstraints_ = new FluctuatingChargeConstraints(info_);
-    FluctuatingChargeObjectiveFunction flucQobjf(info_, forceMan_, fqConstraints_);    
+    FluctuatingChargeObjectiveFunction flucQobjf(info_, forceMan_, 
+                                                 fqConstraints_);
+
     DynamicVector<RealType> initCoords = flucQobjf.setInitialCoords();
-    Problem problem(flucQobjf, *(new NoConstraint()), *(new NoStatus()), initCoords);
+    Problem problem(flucQobjf, *(new NoConstraint()), *(new NoStatus()), 
+                    initCoords);
+
     EndCriteria endCriteria(1000, 100, 1e-5, 1e-5, 1e-5);       
+
     OptimizationMethod* minim = OptimizationFactory::getInstance()->createOptimization("SD", info_);
 
-    DumpStatusFunction dsf(info_);  // we want a dump file written every iteration
+    DumpStatusFunction dsf(info_);  // we want a dump file written
+                                    // every iteration
 
     minim->minimize(problem, endCriteria);
   }