--- trunk/src/flucq/FluctuatingChargeConstraints.cpp	2013/07/24 20:00:51	1913
+++ trunk/src/flucq/FluctuatingChargeConstraints.cpp	2014/02/26 14:14:50	1969
@@ -40,18 +40,17 @@
  * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
  */
  
-#include "FluctuatingChargeConstraints.hpp"
-#include "primitives/Molecule.hpp"
-
 #ifdef IS_MPI
 #include <mpi.h>
 #endif
 
+#include "FluctuatingChargeConstraints.hpp"
+#include "primitives/Molecule.hpp"
+
 namespace OpenMD {
 
   FluctuatingChargeConstraints::FluctuatingChargeConstraints(SimInfo* info) : 
     info_(info), constrainRegions_(false), hasFlucQ_(false), initialized_(false) {
-    
   }
 
   void FluctuatingChargeConstraints::initialize(){
@@ -63,8 +62,12 @@ namespace OpenMD {
     initialized_ = true;
   }
 
+
   void FluctuatingChargeConstraints::setConstrainRegions(bool cr) {
     constrainRegions_ = cr;
+
+    if (!initialized_) initialize();
+
     regionKeys_.clear();
     regionForce_.clear();
     regionCharges_.clear();
@@ -96,6 +99,7 @@ namespace OpenMD {
   void FluctuatingChargeConstraints::applyConstraints() {
     if (!initialized_) initialize();
     if (!hasFlucQ_) return;
+
     SimInfo::MoleculeIterator i;
     Molecule::FluctuatingChargeIterator  j;
     Molecule* mol;
@@ -131,14 +135,14 @@ namespace OpenMD {
 #ifdef IS_MPI
     // in parallel, we need to add up the contributions from all
     // processors:
-    MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &totalFrc, 1, MPI::REALTYPE, 
-                              MPI::SUM);
+    MPI_Allreduce(MPI_IN_PLACE, &totalFrc, 1, MPI_REALTYPE, 
+                  MPI_SUM, MPI_COMM_WORLD);
 
     if (constrainRegions_) {
-      MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &regionForce_[0], 
-                                regionForce_.size(), MPI::REALTYPE, MPI::SUM);
-      MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &regionCharges_[0], 
-                                regionCharges_.size(), MPI::INT, MPI::SUM);
+      MPI_Allreduce(MPI_IN_PLACE, &regionForce_[0], 
+                    regionForce_.size(), MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
+      MPI_Allreduce(MPI_IN_PLACE, &regionCharges_[0], 
+                    regionCharges_.size(), MPI_INT, MPI_SUM, MPI_COMM_WORLD);
     }
 
 #endif
@@ -148,7 +152,7 @@ namespace OpenMD {
     
     // do the same in the regions:
     if (constrainRegions_) {
-      for (int i = 0; i < regionForce_.size(); ++i)  {
+      for (unsigned int i = 0; i < regionForce_.size(); ++i)  {
         regionForce_[ i ] /= regionCharges_[ i ];
       }
     }
@@ -179,9 +183,9 @@ namespace OpenMD {
 
       for (atom = mol->beginFluctuatingCharge(j); atom != NULL;
            atom = mol->nextFluctuatingCharge(j)) {
-        //constrainedFrc = atom->getFlucQFrc() - totalFrc - totalMolFrc;
+        constrainedFrc = atom->getFlucQFrc() - totalFrc - totalMolFrc;
 
-        constrainedFrc = atom->getFlucQFrc() - totalMolFrc;
+        //constrainedFrc = atom->getFlucQFrc() - totalMolFrc;
 
         if (constrainRegions_) 
           constrainedFrc -= regionFrc;