--- branches/development/src/brains/SimInfo.cpp	2011/11/22 20:38:56	1665
+++ branches/development/src/brains/SimInfo.cpp	2012/05/26 18:13:43	1725
@@ -59,7 +59,7 @@
 #include "utils/simError.h"
 #include "selection/SelectionManager.hpp"
 #include "io/ForceFieldOptions.hpp"
-#include "UseTheForce/ForceField.hpp"
+#include "brains/ForceField.hpp"
 #include "nonbonded/SwitchingFunction.hpp"
 #ifdef IS_MPI
 #include <mpi.h>
@@ -72,10 +72,10 @@ namespace OpenMD {
     forceField_(ff), simParams_(simParams), 
     ndf_(0), fdf_local(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0),
     nGlobalMols_(0), nGlobalAtoms_(0), nGlobalCutoffGroups_(0), 
-    nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0),
+    nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0), nGlobalFluctuatingCharges_(0),
     nAtoms_(0), nBonds_(0),  nBends_(0), nTorsions_(0), nInversions_(0), 
     nRigidBodies_(0), nIntegrableObjects_(0), nCutoffGroups_(0), 
-    nConstraints_(0), sman_(NULL), topologyDone_(false), 
+    nConstraints_(0), nFluctuatingCharges_(0), sman_(NULL), topologyDone_(false), 
     calcBoxDipole_(false), useAtomicVirial_(true) {    
     
     MoleculeStamp* molStamp;
@@ -225,13 +225,17 @@ namespace OpenMD {
 
 
   void SimInfo::calcNdf() {
-    int ndf_local;
+    int ndf_local, nfq_local;
     MoleculeIterator i;
     vector<StuntDouble*>::iterator j;
+    vector<Atom*>::iterator k;
+
     Molecule* mol;
     StuntDouble* integrableObject;
+    Atom* atom;
 
     ndf_local = 0;
+    nfq_local = 0;
     
     for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
       for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL; 
@@ -246,8 +250,13 @@ namespace OpenMD {
 	    ndf_local += 3;
 	  }
 	}
-            
       }
+      for (atom = mol->beginFluctuatingCharge(k); atom != NULL;
+           atom = mol->nextFluctuatingCharge(k)) {
+        if (atom->isFluctuatingCharge()) {
+          nfq_local++;
+        }
+      }
     }
     
     // n_constraints is local, so subtract them on each processor
@@ -255,8 +264,10 @@ namespace OpenMD {
 
 #ifdef IS_MPI
     MPI_Allreduce(&ndf_local,&ndf_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
+    MPI_Allreduce(&nfq_local,&nGlobalFluctuatingCharges_,1, MPI_INT, MPI_SUM, MPI_COMM_WORLD);
 #else
     ndf_ = ndf_local;
+    nGlobalFluctuatingCharges_ = nfq_local;
 #endif
 
     // nZconstraints_ is global, as are the 3 COM translations for the 
@@ -780,11 +791,13 @@ namespace OpenMD {
     int usesElectrostatic = 0;
     int usesMetallic = 0;
     int usesDirectional = 0;
+    int usesFluctuatingCharges =  0;
     //loop over all of the atom types
     for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
       usesElectrostatic |= (*i)->isElectrostatic();
       usesMetallic |= (*i)->isMetal();
       usesDirectional |= (*i)->isDirectional();
+      usesFluctuatingCharges |= (*i)->isFluctuatingCharge();
     }
     
 #ifdef IS_MPI    
@@ -797,11 +810,15 @@ namespace OpenMD {
     
     temp = usesElectrostatic;
     MPI_Allreduce(&temp, &usesElectrostaticAtoms_, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); 
+
+    temp = usesFluctuatingCharges;
+    MPI_Allreduce(&temp, &usesFluctuatingCharges_, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); 
 #else
 
     usesDirectionalAtoms_ = usesDirectional;
     usesMetallicAtoms_ = usesMetallic;
     usesElectrostaticAtoms_ = usesElectrostatic;
+    usesFluctuatingCharges_ = usesFluctuatingCharges;
 
 #endif
     
@@ -1194,7 +1211,7 @@ namespace OpenMD {
     
     det = intTensor.determinant();
     sysconstants = geomCnst/(RealType)nGlobalIntegrableObjects_;
-    volume = 4.0/3.0*NumericConstant::PI*pow(sysconstants,3.0/2.0)*sqrt(det);
+    volume = 4.0/3.0*NumericConstant::PI*pow(sysconstants,geomCnst)*sqrt(det);
     return;
   }
 
@@ -1210,7 +1227,7 @@ namespace OpenMD {
     
     detI = intTensor.determinant();
     sysconstants = geomCnst/(RealType)nGlobalIntegrableObjects_;
-    volume = 4.0/3.0*NumericConstant::PI*pow(sysconstants,3.0/2.0)*sqrt(detI);
+    volume = 4.0/3.0*NumericConstant::PI*pow(sysconstants,geomCnst)*sqrt(detI);
     return;
   }
 /*