--- trunk/src/brains/SimInfo.cpp	2005/12/02 15:38:03	770
+++ trunk/src/brains/SimInfo.cpp	2006/04/25 02:09:01	945
@@ -63,6 +63,8 @@
 #include "utils/MemoryUtils.hpp"
 #include "utils/simError.h"
 #include "selection/SelectionManager.hpp"
+#include "io/ForceFieldOptions.hpp"
+#include "UseTheForce/ForceField.hpp"
 
 #ifdef IS_MPI
 #include "UseTheForce/mpiComponentPlan.h"
@@ -82,7 +84,7 @@ namespace oopse {
   
   SimInfo::SimInfo(ForceField* ff, Globals* simParams) : 
     forceField_(ff), simParams_(simParams), 
-    ndf_(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0),
+    ndf_(0), fdf_local(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0),
     nGlobalMols_(0), nGlobalAtoms_(0), nGlobalCutoffGroups_(0), 
     nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0),
     nAtoms_(0), nBonds_(0),  nBends_(0), nTorsions_(0), nRigidBodies_(0),
@@ -288,6 +290,15 @@ namespace oopse {
 
   }
 
+  int SimInfo::getFdf() {
+#ifdef IS_MPI
+    MPI_Allreduce(&fdf_local,&fdf_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
+#else
+    fdf_ = fdf_local;
+#endif
+    return fdf_;
+  }
+    
   void SimInfo::calcNdfRaw() {
     int ndfRaw_local;
 
@@ -920,10 +931,19 @@ namespace oopse {
 
   void SimInfo::setupCutoff() {           
     
+    ForceFieldOptions& forceFieldOptions_ = forceField_->getForceFieldOptions();
+
     // Check the cutoff policy
-    int cp =  TRADITIONAL_CUTOFF_POLICY;
-    if (simParams_->haveCutoffPolicy()) {
-      std::string myPolicy = simParams_->getCutoffPolicy();
+    int cp =  TRADITIONAL_CUTOFF_POLICY; // Set to traditional by default
+
+    std::string myPolicy;
+    if (forceFieldOptions_.haveCutoffPolicy()){
+      myPolicy = forceFieldOptions_.getCutoffPolicy();
+    }else if (simParams_->haveCutoffPolicy()) {
+      myPolicy = simParams_->getCutoffPolicy();
+    }
+
+    if (!myPolicy.empty()){
       toUpper(myPolicy);
       if (myPolicy == "MIX") {
         cp = MIX_CUTOFF_POLICY;
@@ -958,8 +978,28 @@ namespace oopse {
       if (simParams_->haveSwitchingRadius()) {
 	rsw_  = simParams_->getSwitchingRadius();
       } else {
-	rsw_ = rcut_;
+	if (fInfo_.SIM_uses_Charges | 
+	    fInfo_.SIM_uses_Dipoles | 
+	    fInfo_.SIM_uses_RF) {
+	  
+	  rsw_ = 0.85 * rcut_;
+	  sprintf(painCave.errMsg,
+		  "SimCreator Warning: No value was set for the switchingRadius.\n"
+		  "\tOOPSE will use a default value of 85 percent of the cutoffRadius.\n"
+		  "\tswitchingRadius = %f. for this simulation\n", rsw_);
+        painCave.isFatal = 0;
+	simError();
+	} else {
+	  rsw_ = rcut_;
+	  sprintf(painCave.errMsg,
+		  "SimCreator Warning: No value was set for the switchingRadius.\n"
+		  "\tOOPSE will use the same value as the cutoffRadius.\n"
+		  "\tswitchingRadius = %f. for this simulation\n", rsw_);
+	  painCave.isFatal = 0;
+	  simError();
+	}
       }
+      
       notifyFortranCutoffs(&rcut_, &rsw_);
       
     } else {
@@ -1088,7 +1128,7 @@ namespace oopse {
     
     // let's pass some summation method variables to fortran
     setElectrostaticSummationMethod( &esm );
-    notifyFortranElectrostaticMethod( &esm );
+    setFortranElectrostaticMethod( &esm );
     setScreeningMethod( &sm );
     setDampingAlpha( &alphaVal );
     setReactionFieldDielectric( &dielectric );