--- branches/development/src/flucq/FluctuatingChargePropagator.cpp	2012/06/06 19:54:09	1748
+++ branches/development/src/flucq/FluctuatingChargePropagator.cpp	2012/06/21 19:26:46	1760
@@ -57,23 +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_);        
       }
     }
-  }
 
-  void FluctuatingChargePropagator::initialize() {
-
     if (!hasFlucQ_) return;
 
     SimInfo::MoleculeIterator i;
@@ -99,8 +103,17 @@ namespace OpenMD {
     EndCriteria endCriteria(1000, 100, 1e-5, 1e-5, 1e-5);       
     OptimizationMethod* minim = OptimizationFactory::getInstance()->createOptimization("SD", info_);
 
-    minim->minimize(problem, endCriteria);
+    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";
+      }
+    }
   }