--- trunk/src/flucq/FluctuatingChargePropagator.cpp	2013/07/19 21:25:45	1908
+++ trunk/src/flucq/FluctuatingChargePropagator.cpp	2014/04/14 18:32:51	1981
@@ -56,16 +56,13 @@ namespace OpenMD {
 namespace OpenMD {
 
   FluctuatingChargePropagator::FluctuatingChargePropagator(SimInfo* info) : 
-    info_(info), hasFlucQ_(false), forceMan_(NULL) {
+    info_(info), hasFlucQ_(false), forceMan_(NULL), initialized_(false) {
     
     Globals* simParams = info_->getSimParams();
     fqParams_ = simParams->getFluctuatingChargeParameters();    
-    fqConstraints_ = new FluctuatingChargeConstraints(info_);
-    fqConstraints_->setConstrainRegions( fqParams_->getConstrainRegions() );
   }
 
   FluctuatingChargePropagator::~FluctuatingChargePropagator() {
-    if (fqConstraints_ != NULL) delete fqConstraints_;
   }
 
   void FluctuatingChargePropagator::setForceManager(ForceManager* forceMan) {
@@ -73,28 +70,35 @@ namespace OpenMD {
   }
 
   void FluctuatingChargePropagator::initialize() {
-
     if (info_->usesFluctuatingCharges()) {
       if (info_->getNFluctuatingCharges() > 0) {
         hasFlucQ_ = true;
+	fqConstraints_ = new FluctuatingChargeConstraints(info_);
+	fqConstraints_->setConstrainRegions(fqParams_->getConstrainRegions());
       }
     }
+    
+    if (!hasFlucQ_) {
+      initialized_ = true;
+      return;
+    }
 
-    if (!hasFlucQ_) return;
-
     SimInfo::MoleculeIterator i;
     Molecule::FluctuatingChargeIterator  j;
     Molecule* mol;
     Atom* atom;
     
-    for (mol = info_->beginMolecule(i); mol != NULL; 
-         mol = info_->nextMolecule(i)) {
-      for (atom = mol->beginFluctuatingCharge(j); atom != NULL;
-           atom = mol->nextFluctuatingCharge(j)) {
-        atom->setFlucQPos(0.0);
-        atom->setFlucQVel(0.0);
-      }
-    }
+    // For single-minima flucq, this ensures a net neutral system, but
+    // for multiple minima, this is no longer the right thing to do:
+    //
+    // for (mol = info_->beginMolecule(i); mol != NULL; 
+    //      mol = info_->nextMolecule(i)) {
+    //   for (atom = mol->beginFluctuatingCharge(j); atom != NULL;
+    //        atom = mol->nextFluctuatingCharge(j)) {
+    //     atom->setFlucQPos(0.0);
+    //     atom->setFlucQVel(0.0);
+    //   }
+    // }
     
     FluctuatingChargeObjectiveFunction flucQobjf(info_, forceMan_, 
                                                  fqConstraints_);
@@ -109,11 +113,13 @@ namespace OpenMD {
 
     DumpStatusFunction dsf(info_);  // we want a dump file written
                                     // every iteration
-
     minim->minimize(problem, endCriteria);
+    cerr << "back from minim\n";
+    initialized_ = true;
   }
 
   void FluctuatingChargePropagator::applyConstraints() {
+    if (!initialized_) initialize();
     if (!hasFlucQ_) return;
     fqConstraints_->applyConstraints();
   }