--- trunk/src/brains/SimInfo.cpp	2005/10/19 19:24:40	691
+++ trunk/src/brains/SimInfo.cpp	2005/11/15 16:05:38	734
@@ -54,9 +54,12 @@
 #include "primitives/Molecule.hpp"
 #include "UseTheForce/fCutoffPolicy.h"
 #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
+#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h"
+#include "UseTheForce/DarkSide/fSwitchingFunctionType.h"
 #include "UseTheForce/doForces_interface.h"
 #include "UseTheForce/DarkSide/electrostatic_interface.h"
 #include "UseTheForce/notifyCutoffs_interface.h"
+#include "UseTheForce/DarkSide/switcheroo_interface.h"
 #include "utils/MemoryUtils.hpp"
 #include "utils/simError.h"
 #include "selection/SelectionManager.hpp"
@@ -471,6 +474,7 @@ namespace oopse {
     int isError = 0;
     
     setupElectrostaticSummationMethod( isError );
+    setupSwitchingFunction();
 
     if(isError){
       sprintf( painCave.errMsg,
@@ -515,6 +519,7 @@ namespace oopse {
     int useLennardJones = 0;
     int useElectrostatic = 0;
     int useEAM = 0;
+    int useSC = 0;
     int useCharge = 0;
     int useDirectional = 0;
     int useDipole = 0;
@@ -528,10 +533,12 @@ namespace oopse {
     //usePBC and useRF are from simParams
     int usePBC = simParams_->getUsePeriodicBoundaryConditions();
     int useRF;
+    int useSF;
     std::string myMethod;
 
     // set the useRF logical
     useRF = 0;
+    useSF = 0;
 
 
     if (simParams_->haveElectrostaticSummationMethod()) {
@@ -539,6 +546,10 @@ namespace oopse {
       toUpper(myMethod);
       if (myMethod == "REACTION_FIELD") {
         useRF=1;
+      } else {
+	if (myMethod == "SHIFTED_FORCE") {
+	  useSF = 1;
+	}
       }
     }
 
@@ -547,6 +558,7 @@ namespace oopse {
       useLennardJones |= (*i)->isLennardJones();
       useElectrostatic |= (*i)->isElectrostatic();
       useEAM |= (*i)->isEAM();
+      useSC |= (*i)->isSC();
       useCharge |= (*i)->isCharge();
       useDirectional |= (*i)->isDirectional();
       useDipole |= (*i)->isDipole();
@@ -597,6 +609,9 @@ namespace oopse {
     temp = useEAM;
     MPI_Allreduce(&temp, &useEAM, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
 
+    temp = useSC;
+    MPI_Allreduce(&temp, &useSC, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
+    
     temp = useShape;
     MPI_Allreduce(&temp, &useShape, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);   
 
@@ -606,6 +621,9 @@ namespace oopse {
     temp = useRF;
     MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
 
+    temp = useSF;
+    MPI_Allreduce(&temp, &useSF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
+
 #endif
 
     fInfo_.SIM_uses_PBC = usePBC;    
@@ -618,9 +636,11 @@ namespace oopse {
     fInfo_.SIM_uses_StickyPower = useStickyPower;
     fInfo_.SIM_uses_GayBerne = useGayBerne;
     fInfo_.SIM_uses_EAM = useEAM;
+    fInfo_.SIM_uses_SC = useSC;
     fInfo_.SIM_uses_Shapes = useShape;
     fInfo_.SIM_uses_FLARB = useFLARB;
     fInfo_.SIM_uses_RF = useRF;
+    fInfo_.SIM_uses_SF = useSF;
 
     if( myMethod == "REACTION_FIELD") {
       
@@ -635,6 +655,7 @@ namespace oopse {
 	simError();
       }      
     }
+
   }
 
   void SimInfo::setupFortranSim() {
@@ -824,10 +845,10 @@ namespace oopse {
 	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_->getSwitchingRadius();
       }
@@ -895,6 +916,7 @@ namespace oopse {
      
     int errorOut;
     int esm =  NONE;
+    int sm = UNDAMPED;
     double alphaVal;
     double dielectric;
 
@@ -908,39 +930,89 @@ namespace oopse {
       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_->haveElectrostaticScreeningMethod()) {
+      std::string myScreen = simParams_->getElectrostaticScreeningMethod();
+      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 electrostaticScreeningMethod. (Input file specified %s .)\n\telectrostaticScreeningMethod 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 );
   }
 
+  void SimInfo::setupSwitchingFunction() {    
+    int ft = CUBIC;
+
+    if (simParams_->haveSwitchingFunctionType()) {
+      std::string funcType = simParams_->getSwitchingFunctionType();
+      toUpper(funcType);
+      if (funcType == "CUBIC") {
+        ft = CUBIC;
+      } else {
+        if (funcType == "FIFTH_ORDER_POLYNOMIAL") {
+          ft = FIFTH_ORDER_POLY;
+	} else {
+	  // throw error        
+	  sprintf( painCave.errMsg,
+		   "SimInfo error: Unknown switchingFunctionType. (Input file specified %s .)\n\tswitchingFunctionType must be one of: \"cubic\" or \"fifth_order_polynomial\".", funcType.c_str() );
+	  painCave.isFatal = 1;
+	  simError();
+        }           
+      }
+    }
+
+    // send switching function notification to switcheroo
+    setFunctionType(&ft);
+
+  }
+
   void SimInfo::addProperty(GenericData* genData) {
     properties_.addProperty(genData);  
   }