--- trunk/src/brains/SimInfo.cpp	2005/10/04 19:34:03	645
+++ trunk/src/brains/SimInfo.cpp	2005/11/02 20:36:15	709
@@ -54,6 +54,7 @@
 #include "primitives/Molecule.hpp"
 #include "UseTheForce/fCutoffPolicy.h"
 #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
+#include "UseTheForce/DarkSide/fScreeningMethod.h"
 #include "UseTheForce/doForces_interface.h"
 #include "UseTheForce/DarkSide/electrostatic_interface.h"
 #include "UseTheForce/notifyCutoffs_interface.h"
@@ -526,15 +527,27 @@ namespace oopse {
     int useDirectionalAtom = 0;    
     int useElectrostatics = 0;
     //usePBC and useRF are from simParams
-    int usePBC = simParams_->getPBC();
+    int usePBC = simParams_->getUsePeriodicBoundaryConditions();
     int useRF;
+    int useDW;
+    std::string myMethod;
 
     // set the useRF logical
-    std::string myMethod = simParams_->getElectrostaticSummationMethod();
-    if (myMethod == "REACTION_FIELD")
-      useRF = 1;
-    else
-      useRF = 0;
+    useRF = 0;
+    useDW = 0;
+
+
+    if (simParams_->haveElectrostaticSummationMethod()) {
+      std::string myMethod = simParams_->getElectrostaticSummationMethod();
+      toUpper(myMethod);
+      if (myMethod == "REACTION_FIELD") {
+        useRF=1;
+      } else {
+	if (myMethod == "SHIFTED_POTENTIAL") {
+	  useDW = 1;
+	}
+      }
+    }
 
     //loop over all of the atom types
     for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
@@ -600,6 +613,9 @@ namespace oopse {
     temp = useRF;
     MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
 
+    temp = useDW;
+    MPI_Allreduce(&temp, &useDW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
+
 #endif
 
     fInfo_.SIM_uses_PBC = usePBC;    
@@ -615,9 +631,10 @@ namespace oopse {
     fInfo_.SIM_uses_Shapes = useShape;
     fInfo_.SIM_uses_FLARB = useFLARB;
     fInfo_.SIM_uses_RF = useRF;
+    fInfo_.SIM_uses_DampedWolf = useDW;
 
-    if( fInfo_.SIM_uses_Dipoles && myMethod == "REACTION_FIELD") {
-
+    if( myMethod == "REACTION_FIELD") {
+      
       if (simParams_->haveDielectric()) {
 	fInfo_.dielect = simParams_->getDielectric();
       } else {
@@ -627,10 +644,7 @@ namespace oopse {
 		"\tsetting a dielectric constant!\n");
 	painCave.isFatal = 1;
 	simError();
-      }
-        
-    } else {
-      fInfo_.dielect = 0.0;
+      }      
     }
 
   }
@@ -806,7 +820,7 @@ namespace oopse {
     
     if (fInfo_.SIM_uses_Charges | fInfo_.SIM_uses_Dipoles | fInfo_.SIM_uses_RF) {
         
-      if (!simParams_->haveRcut()){
+      if (!simParams_->haveCutoffRadius()){
 	sprintf(painCave.errMsg,
                 "SimCreator Warning: No value was set for the cutoffRadius.\n"
                 "\tOOPSE will use a default value of 15.0 angstroms"
@@ -815,34 +829,34 @@ namespace oopse {
 	simError();
 	rcut = 15.0;
       } else{
-	rcut = simParams_->getRcut();
+	rcut = simParams_->getCutoffRadius();
       }
 
-      if (!simParams_->haveRsw()){
+      if (!simParams_->haveSwitchingRadius()){
 	sprintf(painCave.errMsg,
                 "SimCreator Warning: No value was set for switchingRadius.\n"
                 "\tOOPSE will use a default value of\n"
-                "\t0.95 * cutoffRadius for the switchingRadius\n");
+                "\t0.85 * cutoffRadius for the switchingRadius\n");
 	painCave.isFatal = 0;
 	simError();
-	rsw = 0.95 * rcut;
+	rsw = 0.85 * rcut;
       } else{
-	rsw = simParams_->getRsw();
+	rsw = simParams_->getSwitchingRadius();
       }
 
     } else {
       // if charge, dipole or reaction field is not used and the cutofff radius is not specified in
       //meta-data file, the maximum cutoff radius calculated from forcefiled will be used
         
-      if (simParams_->haveRcut()) {
-	rcut = simParams_->getRcut();
+      if (simParams_->haveCutoffRadius()) {
+	rcut = simParams_->getCutoffRadius();
       } else {
 	//set cutoff radius to the maximum cutoff radius based on atom types in the whole system
 	rcut = calcMaxCutoffRadius();
       }
 
-      if (simParams_->haveRsw()) {
-	rsw  = simParams_->getRsw();
+      if (simParams_->haveSwitchingRadius()) {
+	rsw  = simParams_->getSwitchingRadius();
       } else {
 	rsw = rcut;
       }
@@ -859,6 +873,7 @@ namespace oopse {
     int cp =  TRADITIONAL_CUTOFF_POLICY;
     if (simParams_->haveCutoffPolicy()) {
       std::string myPolicy = simParams_->getCutoffPolicy();
+      toUpper(myPolicy);
       if (myPolicy == "MIX") {
         cp = MIX_CUTOFF_POLICY;
       } else {
@@ -885,13 +900,14 @@ namespace oopse {
 
     notifyFortranCutoffs(&rcut_, &rsw_, &rnblist, &cp);
     // also send cutoff notification to electrostatics
-    setElectrostaticCutoffRadius(&rcut_);
+    setElectrostaticCutoffRadius(&rcut_, &rsw_);
   }
 
   void SimInfo::setupElectrostaticSummationMethod( int isError ) {    
      
     int errorOut;
     int esm =  NONE;
+    int sm = UNDAMPED;
     double alphaVal;
     double dielectric;
 
@@ -901,38 +917,62 @@ namespace oopse {
 
     if (simParams_->haveElectrostaticSummationMethod()) {
       std::string myMethod = simParams_->getElectrostaticSummationMethod();
+      toUpper(myMethod);
       if (myMethod == "NONE") {
         esm = NONE;
       } else {
-        if (myMethod == "UNDAMPED_WOLF") {
-          esm = UNDAMPED_WOLF;
+        if (myMethod == "SWITCHING_FUNCTION") {
+          esm = SWITCHING_FUNCTION;
         } else {
-          if (myMethod == "DAMPED_WOLF") {            
-            esm = DAMPED_WOLF;
-	    if (!simParams_->haveDampingAlpha()) {
-	      //throw error
-	      sprintf( painCave.errMsg,
-		       "SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used for the Damped Wolf Method.", alphaVal);
-	      painCave.isFatal = 0;
-	      simError();
-	    }
-          } else {
-	    if (myMethod == "REACTION_FIELD") {
-	      esm = REACTION_FIELD;
+	  if (myMethod == "SHIFTED_POTENTIAL") {
+	    esm = SHIFTED_POTENTIAL;
+	  } else {
+	    if (myMethod == "SHIFTED_FORCE") {            
+	      esm = SHIFTED_FORCE;
 	    } else {
-	      // throw error        
-	      sprintf( painCave.errMsg,
-		       "SimInfo error: Unknown electrostaticSummationMethod. (Input file specified %s .)\n\telectrostaticSummationMethod must be one of: \"none\", \"undamped_wolf\", \"damped_wolf\", or \"reaction_field\".", myMethod.c_str() );
-	      painCave.isFatal = 1;
-	      simError();
-	    }     
-	  }           
+	      if (myMethod == "REACTION_FIELD") {	      
+		esm = REACTION_FIELD;
+	      } else {
+		// throw error        
+		sprintf( painCave.errMsg,
+			 "SimInfo error: Unknown electrostaticSummationMethod. (Input file specified %s .)\n\telectrostaticSummationMethod must be one of: \"none\", \"shifted_potential\", \"shifted_force\", or \"reaction_field\".", myMethod.c_str() );
+		painCave.isFatal = 1;
+		simError();
+	      }     
+	    }           
+	  }
 	}
       }
     }
+    
+    if (simParams_->haveScreeningMethod()) {
+      std::string myScreen = simParams_->getScreeningMethod();
+      toUpper(myScreen);
+      if (myScreen == "UNDAMPED") {
+	sm = UNDAMPED;
+      } else {
+	if (myScreen == "DAMPED") {
+	  sm = DAMPED;
+	  if (!simParams_->haveDampingAlpha()) {
+	    //throw error
+	    sprintf( painCave.errMsg,
+		     "SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used.", alphaVal);
+	    painCave.isFatal = 0;
+	    simError();
+	  } else {
+	    // throw error        
+	    sprintf( painCave.errMsg,
+		     "SimInfo error: Unknown electrostaticSummationMethod. (Input file specified %s .)\n\telectrostaticSummationMethod must be one of: \"undamped\" or \"damped\".", myScreen.c_str() );
+	    painCave.isFatal = 1;
+	    simError();
+	  }
+	}
+      }
+    }
     // let's pass some summation method variables to fortran
     setElectrostaticSummationMethod( &esm );
-    setDampedWolfAlpha( &alphaVal );
+    setScreeningMethod( &sm );
+    setDampingAlpha( &alphaVal );
     setReactionFieldDielectric( &dielectric );
     initFortranFF( &esm, &errorOut );
   }