--- branches/development/src/brains/SimInfo.hpp	2011/05/26 13:55:04	1569
+++ branches/development/src/brains/SimInfo.hpp	2012/05/26 18:13:43	1725
@@ -36,7 +36,8 @@
  * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
  * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
  * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
- * [4]  Vardeman & Gezelter, in progress (2009).                        
+ * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
+ * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
  */
  
 /**
@@ -59,7 +60,7 @@
 #include "math/Vector3.hpp"
 #include "math/SquareMatrix3.hpp"
 #include "types/MoleculeStamp.hpp"
-#include "UseTheForce/ForceField.hpp"
+#include "brains/ForceField.hpp"
 #include "utils/PropertyMap.hpp"
 #include "utils/LocalIndexManager.hpp"
 #include "nonbonded/SwitchingFunction.hpp"
@@ -166,6 +167,9 @@ namespace OpenMD{
       return nAtoms_;
     }
 
+    /** Returns the number of effective cutoff groups on local processor */
+    unsigned int getNLocalCutoffGroups();
+
     /** Returns the number of local bonds */        
     unsigned int getNBonds(){
       return nBonds_;
@@ -218,6 +222,11 @@ namespace OpenMD{
      * @param i the iterator of molecule array
      */
     Molecule* nextMolecule(MoleculeIterator& i);
+
+    /** Returns the total number of fluctuating charges that are present */
+    int getNFluctuatingCharges() {
+      return nGlobalFluctuatingCharges_;
+    }
 
     /** Returns the number of degrees of freedom */
     int getNdf() {
@@ -513,6 +522,7 @@ namespace OpenMD{
     int nIntegrableObjects_;  /**< number of integrable objects in local processor */
     int nCutoffGroups_;       /**< number of cutoff groups in local processor */
     int nConstraints_;        /**< number of constraints in local processors */
+    int nFluctuatingCharges_; /**< number of fluctuating charges in local processor */
         
     /// Counts of global objects
     int nGlobalMols_;              /**< number of molecules in the system (GLOBAL) */
@@ -520,6 +530,8 @@ namespace OpenMD{
     int nGlobalCutoffGroups_;      /**< number of cutoff groups in this system (GLOBAL) */
     int nGlobalIntegrableObjects_; /**< number of integrable objects in this system */
     int nGlobalRigidBodies_;       /**< number of rigid bodies in this system (GLOBAL) */
+    int nGlobalFluctuatingCharges_;/**< number of fluctuating charges in this system (GLOBAL) */
+    
        
     /// Degress of freedom
     int ndf_;          /**< number of degress of freedom (excludes constraints) (LOCAL) */
@@ -534,6 +546,7 @@ namespace OpenMD{
     bool usesDirectionalAtoms_;   /**< are there atoms with position AND orientation? */
     bool usesMetallicAtoms_;      /**< are there transition metal atoms? */
     bool usesElectrostaticAtoms_; /**< are there electrostatic atoms? */
+    bool usesFluctuatingCharges_; /**< are there fluctuating charges? */
     bool usesAtomicVirial_;       /**< are we computing atomic virials? */
     bool requiresPrepair_;        /**< does this simulation require a pre-pair loop? */
     bool requiresSkipCorrection_; /**< does this simulation require a skip-correction? */
@@ -542,7 +555,7 @@ namespace OpenMD{
   public:
     bool usesElectrostaticAtoms() { return usesElectrostaticAtoms_; }
     bool usesDirectionalAtoms() { return usesDirectionalAtoms_; }
-    bool usesMetallicAtoms() { return usesMetallicAtoms_; }
+    bool usesFluctuatingCharges() { return usesFluctuatingCharges_; }
     bool usesAtomicVirial() { return usesAtomicVirial_; }
     bool requiresPrepair() { return requiresPrepair_; }
     bool requiresSkipCorrection() { return requiresSkipCorrection_;}
@@ -598,8 +611,13 @@ namespace OpenMD{
     vector<RealType> massFactors_;
   public:
     vector<RealType> getMassFactors() { return massFactors_; }
-  private:
 
+    PairList* getExcludedInteractions() { return &excludedInteractions_; }
+    PairList* getOneTwoInteractions() { return &oneTwoInteractions_; }
+    PairList* getOneThreeInteractions() { return &oneThreeInteractions_; }
+    PairList* getOneFourInteractions() { return &oneFourInteractions_; }
+
+  private:
                
     /// lists to handle atoms needing special treatment in the non-bonded interactions
     PairList excludedInteractions_;  /**< atoms excluded from interacting with each other */