--- trunk/src/brains/SimInfo.hpp	2005/05/30 14:01:52	555
+++ trunk/src/brains/SimInfo.hpp	2005/12/02 15:38:03	770
@@ -95,7 +95,7 @@ namespace oopse{
      * @param simParams 
      * @note
      */
-    SimInfo(MakeStamps* stamps, std::vector<std::pair<MoleculeStamp*, int> >& molStampPairs, ForceField* ff, Globals* simParams);
+    SimInfo(ForceField* ff, Globals* simParams);
     virtual ~SimInfo();
 
     /**
@@ -298,9 +298,6 @@ namespace oopse{
 
       return i != molecules_.end() ? i->second : NULL;
     }
-
-    /** Calculate the maximum cutoff radius based on the atom types */
-    double calcMaxCutoffRadius();
 
     double getRcut() {
       return rcut_;
@@ -309,6 +306,10 @@ namespace oopse{
     double getRsw() {
       return rsw_;
     }
+
+    double getList() {
+      return rlist_;
+    }
         
     std::string getFinalConfigFileName() {
       return finalConfigFileName_;
@@ -438,22 +439,27 @@ namespace oopse{
     /** Figure out the radius of cutoff, radius of switching function and pass them to fortran */
     void setupCutoff();
 
+    /** Figure out which coulombic correction method to use and pass to fortran */
+    void setupElectrostaticSummationMethod( int isError );
+
+    /** Figure out which polynomial type to use for the switching function */
+    void setupSwitchingFunction();
+
     /** Calculates the number of degress of freedom in the whole system */
     void calcNdf();
     void calcNdfRaw();
     void calcNdfTrans();
 
+    ForceField* forceField_;      
+    Globals* simParams_;
+
+    std::map<int, Molecule*>  molecules_; /**< Molecule array */
+
     /**
      * Adds molecule stamp and the total number of the molecule with same molecule stamp in the whole
      * system.
      */
     void addMoleculeStamp(MoleculeStamp* molStamp, int nmol);
-
-    MakeStamps* stamps_;
-    ForceField* forceField_;      
-    Globals* simParams_;
-
-    std::map<int, Molecule*>  molecules_; /**< Molecule array */
         
     //degress of freedom
     int ndf_;           /**< number of degress of freedom (excludes constraints),  ndf_ is local */
@@ -516,6 +522,7 @@ namespace oopse{
         
     double rcut_;       /**< cutoff radius*/
     double rsw_;        /**< radius of switching function*/
+    double rlist_;      /**< neighbor list radius */
 
     bool fortranInitialized_; /**< flag indicate whether fortran side is initialized */