--- trunk/OOPSE/libmdtools/StatWriter.cpp	2004/05/20 20:24:07	1180
+++ trunk/OOPSE/libmdtools/StatWriter.cpp	2004/06/01 17:15:43	1212
@@ -32,23 +32,53 @@ StatWriter::StatWriter( SimInfo* the_entry_plug ){
       painCave.isFatal = 1;
       simError();
     }
-    
-    rawFile.open(rawName, ios::out | ios::trunc );
-    
-    if( !rawFile ){
-      
-      sprintf( painCave.errMsg,
-	       "Could not open \"%s\" for stat output.\n",
-	       rawName);
-      painCave.isFatal = 1;
-      simError();
-    }
 
     //outFile.setf( ios::scientific );
     outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\tvolume\tconserved quantity\n";
     
-    rawFile << "#time(fs)\tRaw Pot\t Raw Harm\n";
+    if (entry_plug->useSolidThermInt && !entry_plug->useLiquidThermInt) {
+      rawFile.open(rawName, ios::out | ios::trunc );
+      
+      if( !rawFile ){
+	
+	sprintf( painCave.errMsg,
+		 "Could not open \"%s\" for stat output.\n",
+		 rawName);
+	painCave.isFatal = 1;
+	simError();
+      }
+      
+      rawFile << "#time(fs)\tRaw Pot\t Raw Harm\n";
+    }
 
+    if (entry_plug->useLiquidThermInt) {
+      if (entry_plug->useSolidThermInt) {
+	sprintf( painCave.errMsg,
+		 "It appears that you have both solid and liquid thermodynamic\n"
+		 "integration activated in your .bass file. To avoid confusion,\n"
+		 "specify only one technique in your .bass file. Liquid-state\n"
+		 "thermodynamic integration will be assumed for the current\n"
+		 "simulation. If this is not what you desire, set useSolidThermInt\n"
+		 "to 'true' and useLiquidThermInt to 'false' in your .bass file.",
+		 rawName);
+	painCave.isFatal = 0;
+	simError();
+      }
+	
+      rawFile.open(rawName, ios::out | ios::trunc );
+      
+      if( !rawFile ){
+	
+	sprintf( painCave.errMsg,
+		 "Could not open \"%s\" for stat output.\n",
+		 rawName);
+	painCave.isFatal = 1;
+	simError();
+      }
+      
+      rawFile << "#time(fs)\tRaw Pot\n";
+    }
+
 #ifdef IS_MPI
   }