--- trunk/OOPSE/libmdtools/SimSetup.cpp	2003/03/21 17:42:12	378
+++ trunk/OOPSE/libmdtools/SimSetup.cpp	2003/03/24 21:55:34	394
@@ -333,30 +333,6 @@ void SimSetup::createSim( void ){
 
   // get some of the tricky things that may still be in the globals
 
-  if( simnfo->n_dipoles ){
-
-    if( !the_globals->haveRRF() ){
-      sprintf( painCave.errMsg,
-	       "SimSetup Error, system has dipoles, but no rRF was set.\n");
-      painCave.isFatal = 1;
-      simError();
-    }
-    if( !the_globals->haveDielectric() ){
-      sprintf( painCave.errMsg,
-	       "SimSetup Error, system has dipoles, but no"
-	       " dielectric was set.\n" );
-      painCave.isFatal = 1;
-      simError();
-    }
-
-    simnfo->rRF        = the_globals->getRRF();
-    simnfo->dielectric = the_globals->getDielectric();
-  }
-
-#ifdef IS_MPI
-  strcpy( checkPointMsg, "rRf and dielectric check out" );
-  MPIcheckPoint();
-#endif // is_mpi
   
   if( the_globals->haveBox() ){
     simnfo->box_x = the_globals->getBox();
@@ -424,11 +400,86 @@ void SimSetup::createSim( void ){
   if( tot_torsions ){
     makeTorsions();
   }
-
 
 
+  if (the_globals->getUseRF() ) {
+    simnfo->useReactionField = 1;
+  
+    if( !the_globals->haveECR() ){
+      sprintf( painCave.errMsg,
+     	       "SimSetup Warning: using default value of 1/2 the smallest "
+               "box length for the electrostaticCutoffRadius.\n"
+               "I hope you have a very fast processor!\n");
+      painCave.isFatal = 0;
+      simError();
+      double smallest;
+      smallest = simnfo->box_x;
+      if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
+      if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
+      simnfo->ecr = 0.5 * smallest;
+    } else {
+      simnfo->ecr        = the_globals->getECR();
+    }
 
+    if( !the_globals->haveEST() ){
+      sprintf( painCave.errMsg,
+     	       "SimSetup Warning: using default value of 0.05 * the "
+               "electrostaticCutoffRadius for the electrostaticSkinThickness\n"
+               );
+      painCave.isFatal = 0;
+      simError();
+      simnfo->est = 0.05 * simnfo->ecr;
+    } else {
+      simnfo->est        = the_globals->getEST();
+    }
+    
+    if(!the_globals->haveDielectric() ){
+      sprintf( painCave.errMsg,
+     	       "SimSetup Error: You are trying to use Reaction Field without"
+               "setting a dielectric constant!\n"
+               );
+      painCave.isFatal = 1;
+      simError();
+    }
+    simnfo->dielectric = the_globals->getDielectric();  
+  } else {
+    if (simnfo->n_dipoles) {
+      
+      if( !the_globals->haveECR() ){
+        sprintf( painCave.errMsg,
+                 "SimSetup Warning: using default value of 1/2 the smallest"
+                 "box length for the electrostaticCutoffRadius.\n"
+                 "I hope you have a very fast processor!\n");
+        painCave.isFatal = 0;
+        simError();
+        double smallest;
+        smallest = simnfo->box_x;
+        if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
+        if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
+        simnfo->ecr = 0.5 * smallest;
+      } else {
+        simnfo->ecr        = the_globals->getECR();
+      }
+      
+      if( !the_globals->haveEST() ){
+        sprintf( painCave.errMsg,
+                 "SimSetup Warning: using default value of 5% of the"
+                 "electrostaticCutoffRadius for the "
+                 "electrostaticSkinThickness\n"
+                 );
+        painCave.isFatal = 0;
+        simError();
+        simnfo->est = 0.05 * simnfo->ecr;
+      } else {
+        simnfo->est        = the_globals->getEST();
+      }
+    }
+  }  
 
+#ifdef IS_MPI
+  strcpy( checkPointMsg, "electrostatic parameters check out" );
+  MPIcheckPoint();
+#endif // is_mpi
 
  if( the_globals->haveInitialConfig() ){