--- branches/development/src/flucq/FluctuatingChargePropagator.cpp	2012/06/13 14:45:59	1754
+++ branches/development/src/flucq/FluctuatingChargePropagator.cpp	2012/06/22 20:01:37	1761
@@ -57,24 +57,27 @@ namespace OpenMD {
 using namespace QuantLib;
 namespace OpenMD {
 
-  FluctuatingChargePropagator::FluctuatingChargePropagator(SimInfo* info, 
-                                                           ForceManager* fm) : 
-    info_(info), forceMan_(fm), hasFlucQ_(false) {
+  FluctuatingChargePropagator::FluctuatingChargePropagator(SimInfo* info) : 
+    info_(info), hasFlucQ_(false), forceMan_(NULL) {
     
+    Globals* simParams = info_->getSimParams();
+    fqParams_ = simParams->getFluctuatingChargeParameters();
+
+  }
+
+  void FluctuatingChargePropagator::setForceManager(ForceManager* forceMan) {
+    forceMan_ = forceMan;
+  }
+
+  void FluctuatingChargePropagator::initialize() {
+
     if (info_->usesFluctuatingCharges()) {
       if (info_->getNFluctuatingCharges() > 0) {
-        
         hasFlucQ_ = true;
-        Globals* simParams = info_->getSimParams();
-        fqParams_ = simParams->getFluctuatingChargeParameters();
-	fqConstraints_ = new FluctuatingChargeConstraints(info_);
-        
+	fqConstraints_ = new FluctuatingChargeConstraints(info_);        
       }
     }
-  }
 
-  void FluctuatingChargePropagator::initialize() {
-
     if (!hasFlucQ_) return;
 
     SimInfo::MoleculeIterator i;
@@ -90,8 +93,6 @@ namespace OpenMD {
         atom->setFlucQVel(0.0);
       }
     }
-
-    std::cerr << "doing a minimization\n";
     
     fqConstraints_ = new FluctuatingChargeConstraints(info_);
     FluctuatingChargeObjectiveFunction flucQobjf(info_, forceMan_, fqConstraints_);    
@@ -100,20 +101,12 @@ namespace OpenMD {
     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);
-    cerr << "Finished minimization\n";
-    for (mol = info_->beginMolecule(i); mol != NULL; 
-         mol = info_->nextMolecule(i)) {
-      for (atom = mol->beginFluctuatingCharge(j); atom != NULL;
-           atom = mol->nextFluctuatingCharge(j)) {
-	cerr << atom->getType() << "\tQ Pos: " << atom->getFlucQPos() << "\n";
-      }
-    }
+
   }
 
-
   void FluctuatingChargePropagator::applyConstraints() {
     if (!hasFlucQ_) return;